Jean Christophe Tremblay » Annuaire

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Tremblay Jean Christophe

Téléphone professionnel: +33 3 72 74 92 02 Site internet: ma page perso minimaliste
Photo de Jean Christophe Tremblay

Informations

Axe Interaction Rayonnement-Matière

Intérêts de recherche

  • Dynamique quantique dans les systèmes environnés
  • Dynamique et hydrodynamique électronique ultrarapide
  • Processus dynamiques sur surfaces métalliques
  • Développement de méthodes numériques

CV_JCTremblay



673 documents

Articles dans une revue

  • Emanuel Hupf, Florian Kleemiss, Tobias Borrmann, Rumpa Pal, Joanna M Krzeszczakowska, et al.. The effects of experimentally obtained electron correlation and polarization on electron densities and exchange-correlation potentials. Journal of Chemical Physics, 2023, 158 (12), pp.124103. ⟨10.1063/5.0138312⟩. ⟨hal-04046695⟩
  • Anil Reddy Marri, Edoardo Marchini, Valentin Diez Cabanes, Roberto Argazzi, Mariachiara Pastore, et al.. Panchromatic light harvesting and record power conversion efficiency for carboxylic/cyanoacrylic Fe(II) NHC co-sensitized FeSSCs.. Chemical Science, In press, ⟨10.1039/D2SC05971A⟩. ⟨hal-04049604⟩
  • A. Mourad, H. Mohrbach, R. Messina. Dipolar particles trapped in a cylindrical pore. EPL - Europhysics Letters, 2023, 141 (6), pp.67001. ⟨10.1209/0295-5075/acc12a⟩. ⟨hal-04053759⟩
  • Camila Teles, Saber Gueddida, Roger Deplazes, Carmen Ciotonea, Nadia Canilho, et al.. Experimental and ab initio Investigation on the Effect of CO and CO 2 during Hydrodeoxygenation of m‐Cresol over Co/SBA‐15. ChemCatChem, 2023, pp.1-11 / e202201327. ⟨10.1002/cctc.202201327⟩. ⟨hal-04048828⟩
  • Tom Miclot, Aurane Froux, Luisa d’Anna, Emmanuelle Bignon, Stéphanie Grandemange, et al.. Understanding the interactions of Guanine‐Quadruplexes with peptides as novel strategies for diagnosis or tuning biological functions. ChemBioChem, 2023, 24 (6), pp.e202200624. ⟨10.1002/cbic.202200624⟩. ⟨hal-03925526⟩
  • F. Delachaux, E.P. Hessou, C. Vallières, M. Badawi, Hubert Monnier. A dispersion-corrected DFT method for zeolite-based CO2/N2 separation: Assessment and application. Journal of Environmental Chemical Engineering, 2023, 11 (1), pp.109052. ⟨10.1016/j.jece.2022.109052⟩. ⟨hal-03976723⟩
  • Erna Wieduwilt, Roberto Boto, Giovanni Macetti, Rubén Laplaza, Julia Contreras-García, et al.. Extracting Quantitative Information at Quantum Mechanical Level from Noncovalent Interaction Index Analyses. Journal of Chemical Theory and Computation, 2023, ⟨10.1021/acs.jctc.2c01092⟩. ⟨hal-03951285⟩
  • Malte Henkel. Non-equilibrium relaxations: ageing and finite-size effects. Condensed Matter Physics, 2023, 26 (1), pp.13501. ⟨10.5488/CMP.26.13501⟩. ⟨hal-03898460⟩
  • Michele Coppola, Gabriel T. Landi, Dragi Karevski. Wigner dynamics for quantum gases under inhomogeneous gain and loss processes with dephasing. Phys.Rev.A, 2023, 107 (5), pp.052213. ⟨10.1103/PhysRevA.107.052213⟩. ⟨hal-03927524⟩
  • S. Ehsanimehr, Rodolphe Sonnier, M. Badawi, F. Ducos, N. Kadi, et al.. Sustainable Flame-Retardant Flax Fabrics by Engineered Layer-by-Layer Surface Functionalization with Phytic Acid and Polyethylenimine. Fire Technology, In press, ⟨10.1007/s10694-023-01387-7⟩. ⟨hal-04049340⟩
  • Stefano Scopa, Dragi Karevski. Scaling of fronts and entanglement spreading during a domain wall melting. Eur.Phys.J.ST, 2023, ⟨10.1140/epjs/s11734-023-00845-1⟩. ⟨hal-04054053⟩
  • Giovanni Macetti, Alessandro Genoni. Initial Maximum Overlap Method Embedded with Extremely Localized Molecular Orbitals for Core-Ionized States of Large Systems. Molecules, 2023, 28 (1), pp.136. ⟨10.3390/molecules28010136⟩. ⟨hal-03951284⟩
  • Isabelle Bouchoule, Jerome Dubail, Léa Dubois, Dimitri M. Gangardt. Relaxation of phonons in the Lieb-Liniger gas by dynamical refermionization. Phys.Rev.Lett., 2023, 130 (14), pp.140401. ⟨10.1103/PhysRevLett.130.140401⟩. ⟨hal-03699817⟩
  • Malte Henkel. Non-equilibrium relaxations: ageing and finite-size effects. Physics, 2023, 26, pp.13501. ⟨hal-03864055⟩
  • Giovanni Macetti, Alessandro Genoni. Introduction of a weighting scheme for the X-ray restrained wavefunction approach: advantages and drawbacks. Acta Crystallographica Section A : Foundations and Advances [2014-..], 2023, 79 (1), ⟨10.1107/S2053273322010221⟩. ⟨hal-03870539⟩
  • Jérémy Pecourneau, Raúl Losantos, Anastasiia Delova, Yann Bernhard, Stéphane Parant, et al.. Biomimetic Photo-Switches Softening Model Lipid Membranes. Langmuir, 2022, 38 (50), pp.15642-15655. ⟨10.1021/acs.langmuir.2c02425⟩. ⟨hal-03960773⟩
  • Samuele Giannini, Wei-Tao Peng, Lorenzo Cupellini, Daniele Padula, Antoine Carof, et al.. Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization. Nature Communications, 2022, 13 (1), pp.2755. ⟨10.1038/s41467-022-30308-5⟩. ⟨hal-03672528⟩
  • Valentin Diez-Cabanes, Alekos Segalina, Mariachiara Pastore. Effects of Size and Morphology on the Excited State Properties of Nanoscale WO 3 Materials from First-Principles Calculations: Implications for Optoelectronics Devices. ACS Applied Nano Materials, In press, 5 (11), pp.16289-16297. ⟨10.1021/acsanm.2c03331⟩. ⟨hal-03871093⟩
  • François Riggio, Yannis Brun, Dragi Karevski, Alexandre Faribault, Jerome Dubail. Gradient corrections to the local-density approximation in the one-dimensional Bose gas. Physical Review A, 2022, 106 (5), pp.053309. ⟨10.1103/PhysRevA.106.053309⟩. ⟨hal-03853441⟩
  • Philippe Scheid, Quentin Remy, Sébastien Lebègue, Grégory Malinowski, Stéphane Mangin. Light induced ultrafast magnetization dynamics in metallic compounds. Journal of Magnetism and Magnetic Materials, 2022, 560, pp.169596. ⟨10.1016/j.jmmm.2022.169596⟩. ⟨hal-03764328⟩
  • Tom Miclot, Emmanuelle Bignon, Alessio Terenzi, Stéphanie Grandemange, Giampaolo Barone, et al.. G‐quadruplex recognition by DARPIns through epitope/paratope analogy. Chemistry - A European Journal, 2022, 28 (57), pp.e202201824. ⟨10.1002/chem.202201824⟩. ⟨hal-03925664⟩
  • Souvik Mandal, Fabien Gatti, Oussama Bindech, Roberto Marquardt, Jean Christophe Tremblay. Stochastic Multi Configuration Time-Dependent Hartree for Dissipative Quantum Dynamics with Strong Intramolecular Coupling. Journal of Chemical Physics, 2022, 157, pp.144105. ⟨10.1063/5.0105308⟩. ⟨hal-03774088⟩
  • Andrea Daolio, Erna Wieduwilt, Andrea Pizzi, Alessandro Genoni, Giuseppe Resnati, et al.. The N,N,N-trimethylammonium moiety as tetrel bond donor site: crystallographic and computational studies. Physical Chemistry Chemical Physics, 2022, 24, pp.24892-24901. ⟨10.1039/d2cp02535c⟩. ⟨hal-03807583⟩
  • Anne-Sophie Banneville, Claire Bouthier de La Tour, Cécilia Hognon, Jacques-Philippe Colletier, Jean-Marie Teulon, et al.. Structural and functional characterization of DdrC, a novel DNA damage-induced nucleoid associated protein involved in DNA compaction. Nucleic Acids Research, 2022, 50 (13), pp.7680-7696. ⟨10.1093/nar/gkac563⟩. ⟨hal-03420989⟩
  • Alessandro Genoni. On the termination of the X-ray constrained wavefunction procedure: reformulation of the method for an unequivocal determination of λ. Acta Crystallographica Section A : Foundations and Advances [2014-..], 2022, 78 (4), pp.302-308. ⟨10.1107/S2053273322003746⟩. ⟨hal-03702041⟩
  • D. Gemeri, Jean Christophe Tremblay, M. Pastore, H. Bahmann. Electronic structure, optical properties, and electron dynamics in organic dye-sensitized TiO2 interfaces by local hybrid density functionals. Chemical Physics, 2022, 559, pp.111521. ⟨10.1016/j.chemphys.2022.111521⟩. ⟨hal-03631783⟩
  • Olga Michel, Wojciech Szlasa, Dagmara Baczyńska, Jolanta Saczko, Mounir Tarek, et al.. The role of catechin in electroporation of pancreatic cancer cells – Effects on pore formation and multidrug resistance proteins. Bioelectrochemistry, 2022, 147, ⟨10.1016/j.bioelechem.2022.108199⟩. ⟨hal-03876854⟩
  • Ayoub Daouli, Etienne Paul Hessou, Hubert Monnier, Marie-Antoinette Dziurla, Abdellatif Hasnaoui, et al.. Adsorption of NO, NO 2 and H 2 O in divalent cation faujasite type zeolites: a density functional theory screening approach. Physical Chemistry Chemical Physics, 2022, 24 (25), pp.15565-15578. ⟨10.1039/d2cp00553k⟩. ⟨hal-03754150⟩
  • Alekos Segalina, Daniel Aranda, James Green, Vito Cristino, Stefano Caramori, et al.. How the Interplay among Conformational Disorder, Solvation, Local and Charge Transfer Excitations affects the Absorption Spectrum and Photoinduced Dynamics of Perylene-diimide Dimers: a Molecular Dynamics/Quantum Vibronic Approach. Journal of Chemical Theory and Computation, 2022, 18 (6), pp.3718-3736. ⟨10.1021/acs.jctc.2c00063⟩. ⟨hal-03871111⟩
  • Fabien Pascale, Klaus Doll, Alexander Platonenko, Michel Rérat, Roberto Dovesi. The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF 3 (M = Mn, Fe, Co, Ni, Cu) perovskites. Physical Chemistry Chemical Physics, 2022, 24 (21), pp.12950-12960. ⟨10.1039/D2CP01176J⟩. ⟨hal-03763000⟩
  • A. Zaytsev, D. Zaytseva, S. Zaytsev, L. Ancarani, K. Kouzakov. Parabolic quasi-Sturmian approach to proton-impact ionization of helium. Physical Review A, 2022, 105 (6), pp.062818. ⟨10.1103/PhysRevA.105.062818⟩. ⟨hal-04077575⟩
  • Annika Bande, Leticia González, Tillmann Klamroth, Jean Christophe Tremblay. Theoretical chemistry and quantum dynamics at interfaces: Celebrating the career of Peter Saalfrank on the occasion of his 60th birthday. Chemical Physics, 2022, 558, pp.111509. ⟨10.1016/j.chemphys.2022.111509⟩. ⟨hal-03631785⟩
  • Eddy Dib, Jérôme Rey, Aurelie Vicente, Shrikant Kunjir, Hussein Awala, et al.. Access to sodalite cages in ion-exchanged nanosized FAU zeolites probed by hyperpolarized 129Xe NMR and DFT calculations. Microporous and Mesoporous Materials, 2022, 338, pp.111965. ⟨10.1016/j.micromeso.2022.111965⟩. ⟨hal-03752221⟩
  • Emmanuelle Bignon, Marco Marazzi, Stéphanie Grandemange, Antonio Monari. Autophagy and evasion of the immune system by SARS-CoV-2. Structural features of the non-structural protein 6 from wild type and Omicron viral strains interacting with a model lipid bilayer. Chemical Science, 2022, 13 (20), pp.6098-6105. ⟨10.1039/d2sc00108j⟩. ⟨hal-03925667⟩
  • Hans-Beat Bürgi, Alessandro Genoni. Remarks on X-ray Constrained/Restrained Wavefunction fitting. Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials [2014-..], 2022, 78 (3), pp.298 - 304. ⟨10.1107/s2052520622004164⟩. ⟨hal-03702033⟩
  • Tarek Ayadi, Michael Badawi, Laurent Cantrel, Sébastien Lebègue. Rational approach for an optimized formulation of silver-exchanged zeolites for iodine capture from first-principles calculations. Molecular Systems Design & Engineering, 2022, 7 (5), pp.422-433. ⟨10.1039/d1me00149c⟩. ⟨irsn-04111809⟩
  • Alekos Segalina, Barbara Pavan, Valeria Ferretti, Federico Spizzo, Giada Botti, et al.. Cocrystals of Nitrofurantoin: How Coformers Can Modify Its Solubility and Permeability Across Intestinal Cell Monolayers. Crystal Growth & Design, 2022, 22 (5), pp.3090-3106. ⟨10.1021/acs.cgd.2c00007⟩. ⟨hal-03871099⟩
  • Shuang Tan, Chunxu Wang, Yann Foucaud, Michael Badawi, Hailing Guo, et al.. Ordered sodium zeolite-templated carbon with high first discharge capacity for sodium battery application. Microporous and Mesoporous Materials, 2022, 336, pp.111853. ⟨10.1016/j.micromeso.2022.111853⟩. ⟨hal-03752203⟩
  • Tom Miclot, Cécilia Hognon, Emmanuelle Bignon, Alessio Terenzi, Stéphanie Grandemange, et al.. Never cared for what they do: High structural stability of Guanine-Quadruplexes in the presence of strand-break damage. Molecules, 2022, 27 (10), pp.3256. ⟨10.3390/molecules27103256⟩. ⟨hal-03925687⟩
  • Clarice Aiello, John Abendroth, Muneer Abbas, Andrei Afanasev, Shivang Agarwal, et al.. A Chirality-Based Quantum Leap. ACS Nano, 2022, 16 (4), pp.4989-5035. ⟨10.1021/acsnano.1c01347⟩. ⟨hal-03653545⟩
  • Xiuyun Jiang, Zdenek Futera, Md. Ehesan Ali, Fruzsina Gajdos, Guido von Rudorff, et al.. Correction to “Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC”. Journal of the American Chemical Society, 2022, pp.jacs.2c02709. ⟨10.1021/jacs.2c02709⟩. ⟨hal-03639742⟩
  • Cristina Cebrian Avila, Mariachiara Pastore, Antonio Monari, Xavier Assfeld, Philippe Gros, et al.. Ultrafast Spectroscopy of Fe(II) Complexes Designed for Solar‐Energy Conversion: Current Status and Open Questions. ChemPhysChem, 2022, 23 (7), ⟨10.1002/cphc.202100659⟩. ⟨hal-03871100⟩
  • A. Zaytsev, D. Zaytseva, S. Zaytsev, L. Ancarani, K. Kouzakov. Parabolic Sturmians approach to antiproton-impact ionization of atomic hydrogen. The European Physical Journal Plus, 2022, 137 (4), pp.497. ⟨10.1140/epjp/s13360-022-02712-9⟩. ⟨hal-04077591⟩
  • S. Ehsanimehr, Rodolphe Sonnier, P. Najafi, F. Ducos, M. Badawi, et al.. Layer-by-layer polymer deposited fabrics with superior flame retardancy and electrical conductivity. Reactive and Functional Polymers, 2022, 173, pp.105221. ⟨10.1016/j.reactfunctpolym.2022.105221⟩. ⟨hal-03590361⟩
  • Azza Ben Jannet, Moncef Said, Michael Badawi, Mariachiara Pastore. First Principles Modelling of Dye Anchoring on (001) g-Monoclinic WO 3 Surfaces: The Role of Oxygen Vacancies. Journal of Physical Chemistry C, 2022, 126 (12), pp.5424-5434. ⟨10.1021/acs.jpcc.1c10397⟩. ⟨hal-03871114⟩
  • Souvik Mandal, Fabien Gatti, Oussama Bindech, Roberto Marquardt, Jean-Christophe Tremblay. Multidimensional stochastic dissipative quantum dynamics using a Lindblad operator. Journal of Chemical Physics, 2022, 156 (9), pp.094109. ⟨10.1063/5.0079735⟩. ⟨hal-03774090⟩
  • Marilia Martins-Costa, Josep Anglada, Joseph Francisco, Manuel F. Ruiz-Lopez. Photosensitization mechanisms at the air–water interface of aqueous aerosols. Chemical Science, 2022, 13 (9), pp.2624-2631. ⟨10.1039/D1SC06866K⟩. ⟨hal-03795546⟩
  • Michele Coppola, Emanuele Tirrito, Dragi Karevski, Mario Collura. Growth of entanglement entropy under local projective measurements. Physical Review B, 2022, 105 (9), pp.094303. ⟨10.1103/PhysRevB.105.094303⟩. ⟨hal-03604289⟩
  • Jerome Dubail, Thomas Botzung, Johannes Schachenmayer, Guido Pupillo, David Hagenmüller. Large Random Arrowhead Matrices: Multifractality, Semi-Localization, and Protected Transport in Disordered Quantum Spins Coupled to a Cavity. Physical Review A, 2022. ⟨hal-03426674⟩
  • Frederik Bader, Jean Christophe Tremblay, Beate Paulus. Theoretical modeling of molecules in weakly interacting environments: trifluoride anions in argon. Physical Chemistry Chemical Physics, 2022, 24 (6), pp.3555-3567. ⟨10.1039/D1CP02338A⟩. ⟨hal-03631788⟩
  • Janske Nel, David Siniscalco, Cécilia Hognon, Mathilde Bouché, Nadège Touche, et al.. Structural and morphological changes of breast cancer cells induced by iron (II) complexes. Nanoscale, 2022, 14 (7), pp.2735-2749. ⟨10.1039/D1NR08301E⟩. ⟨hal-03563765⟩
  • Martina Pantaler, Valentin Diez-Cabanes, Valentin I E Queloz, Albertus Sutanto, Pascal Alexander Schouwink, et al.. Revealing Weak Dimensional Confinement Effects in Excitonic Silver/Bismuth Double Perovskites. JACS Au, 2022, 2 (1), pp.136 - 149. ⟨10.1021/jacsau.1c00429⟩. ⟨hal-03871116⟩
  • Gamze Tanriver, Gerald Monard, Saron Catak. Impact of Deamidation on the Structure and Function of Antiapoptotic Bcl-x L. Journal of Chemical Information and Modeling, 2022, 62 (1), pp.102-115. ⟨10.1021/acs.jcim.1c00808⟩. ⟨hal-03752719⟩
  • Volkan Fındık, Betül Tuba Varınca Gerçik, Öykü Sinek, Safiye Sağ Erdem, Manuel F. Ruiz-Lopez. Mechanistic Investigation of Lysine-Targeted Covalent Inhibition of PI3Kδ via ONIOM QM:QM Computations. Journal of Chemical Information and Modeling, In press, ⟨10.1021/acs.jcim.2c00569⟩. ⟨hal-03795582⟩
  • Amir Eskanlou, Qingqing Huang, Yann Foucaud, Michael Badawi, Aldo H. Romero. Effect of Al3+ and Mg2+ on the Flotation of Fluorapatite Using Fatty- and Hydroxamic-Acid Collectors \textendash A Multiscale Investigation. Applied Surface Science, 2022, 572, pp.151499. ⟨10.1016/j.apsusc.2021.151499⟩. ⟨hal-03603336⟩
  • Stoimen Stoimenov, Malte Henkel. Meta-Schrödinger invariance. Nucl.Phys.B, 2022, 985, pp.116020. ⟨10.1016/j.nuclphysb.2022.116020⟩. ⟨hal-03520942⟩
  • Jean-Yves Fortin. Origin of the spontaneous oscillations in a simplified coagulation-fragmentation system driven by a source. Journal of Physics A: Mathematical and Theoretical, 2022, 55, pp.485003. ⟨hal-03709590⟩
  • Paola Ruggiero, Pasquale Calabrese, Benjamin Doyon, Jerome Dubail. Quantum generalized hydrodynamics of the Tonks–Girardeau gas: density fluctuations and entanglement entropy. J.Phys.A, 2022, 55 (2), pp.024003. ⟨10.1088/1751-8121/ac3d68⟩. ⟨hal-03435166⟩
  • Claude Dimo, Alexandre Faribault. Strong-coupling emergence of dark states in XX central spin models. Phys.Rev.B, 2022, 105 (12), pp.L121404. ⟨10.1103/PhysRevB.105.L121404⟩. ⟨hal-03513885⟩
  • Oleksandra Veselska, Nathalie Guillou, Maria Diaz‐lopez, Pierre Bordet, Gilles Ledoux, et al.. Sustainable and Efficient Low‐Energy Light Emitters: A Series of One‐Dimensional d 10 Coinage Metal–Organic Chalcogenolates, [M( o ‐SPhCO 2 H)] n. ChemPhotoChem, 2022, 6 (5), pp.e202200030. ⟨10.1002/cptc.202200030⟩. ⟨hal-03614640⟩
  • Bernadeta Jasiok, Mirosław Chorążewski, Alexander Pribylov, Eugene Postnikov, Pascale Friant-Michel, et al.. Thermophysical properties of chloropropanes in liquid phase:  experiments and simulations. Journal of Molecular Liquids, 2022, 358, pp.119137. ⟨10.1016/j.molliq.2022.119137⟩. ⟨hal-03752724⟩
  • Haochuan Chen, Han Liu, Heying Feng, Haohao Fu, Wensheng Cai, et al.. MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation. Journal of Chemical Information and Modeling, 2022, 62 (1), pp.1--8. ⟨10.1021/acs.jcim.1c01010⟩. ⟨hal-03786789⟩
  • Alexandre Faribault, Claude Dimo. ‘Bethe-ansatz-free’ eigenstates for spin-1/2 Richardson–Gaudin integrable models. Journal of Physics A: Mathematical and Theoretical, 2022, 55 (41), pp.415205. ⟨10.1088/1751-8121/ac92ac⟩. ⟨hal-03822844⟩
  • Eva Mocchetti, Laura Morette, Guillermo Mulliert, Sandrine Mathiot, Benoît Guillot, et al.. Biochemical and Structural Characterization of Chi-Class Glutathione Transferases: A Snapshot on the Glutathione Transferase Encoded by sll0067 Gene in the Cyanobacterium Synechocystis sp. Strain PCC 6803. Biomolecules, 2022, 12 (10), pp.1466. ⟨10.3390/biom12101466⟩. ⟨hal-03854391⟩
  • Grazia Cottone, Letizia Chiodo, Luca Maragliano, Michel-Robert Popoff, Christine Rasetti-Escargueil, et al.. In Silico Conformational Features of Botulinum Toxins A1 and E1 According to Intraluminal Acidification. Toxins, 2022, 14 (9), pp.644. ⟨10.3390/toxins14090644⟩. ⟨hal-03782462⟩
  • Sergey A. Zaytsev, Alexander S. Zaytsev, Vyacheslav V. Nasyrov, Darya S. Zaytseva, Lorenzo U. Ancarani, et al.. Single Ionization of He by Energetic Protons in a Parabolic Quasi-Sturmians Approach. Atoms, 2022, 10 (1), pp.13. ⟨10.3390/atoms10010013⟩. ⟨hal-03598134⟩
  • I Bouchoule, Jerome Dubail. Generalized hydrodynamics in the one-dimensional Bose gas: theory and experiments. J.Stat.Mech., 2022, 2201 (1), pp.014003. ⟨10.1088/1742-5468/ac3659⟩. ⟨hal-03547066⟩
  • Oualid Alioui, Michael Badawi, Alessandro Erto, Mohammed Amin, Vineet Tirth, et al.. Contribution of DFT to the optimization of Ni-based catalysts for dry reforming of methane: a review. Catalysis Reviews: Science and Engineering, 2022, pp.1-53. ⟨10.1080/01614940.2021.2020518⟩. ⟨hal-03608720⟩
  • David Wellnitz, Guillermo Preisser, Vincenzo Alba, Jerome Dubail, Johannes Schachenmayer. Rise and fall, and slow rise again, of operator entanglement under dephasing. Phys.Rev.Lett., 2022, 129 (17), pp.170401. ⟨10.1103/PhysRevLett.129.170401⟩. ⟨hal-03546884⟩
  • Muhamad Sharafee Shamsudin, Syahida Farhan Azha, Lotfi Sellaoui, Michael Badawi, Adrián Bonilla-Petriciolet, et al.. Performance and Interactions of Diclofenac Adsorption Using Alginate/Carbon-based Films: Experimental Investigation and Statistical Physics Modelling. Chemical Engineering Journal, 2022, 428, pp.131929. ⟨10.1016/j.cej.2021.131929⟩. ⟨hal-03603474⟩
  • Bertrand Berche, Sébastien Fumeron, Fernando Moraes. Classical Kalb-Ramond field theory in curved spacetimes. Phys.Rev.D, 2022, 105 (10), pp.105026. ⟨10.1103/PhysRevD.105.105026⟩. ⟨hal-03677570⟩
  • Daniel Förster, Leo Liberti, Antonio Mucherino, Jung-Hsin Lin, Thérèse E Malliavin, et al.. Low-resolution description of the conformational space for intrinsically disordered proteins. Scientific Reports, In press, ⟨10.1038/s41598-022-21648-9⟩. ⟨hal-03796134⟩
  • Kévin Magra, Antonio Francés-Monerris, Cristina Cebrian, Antonio Monari, Stefan Haacke, et al.. Bidentate pyridyl‐NHC ligands: synthesis, ground and excited state properties of their iron(II) complexes and role of the fac/mer isomerism. European Journal of Inorganic Chemistry, 2021, ⟨10.1002/ejic.202100818⟩. ⟨hal-03464828⟩
  • Valentin Diez-Cabanes, Ángel Morales-García, Francesc Illas, Mariachiara Pastore. Tuning the Interfacial Energetics in WO 3 /WO 3 and WO 3 /TiO 2 Heterojunctions by Nanostructure Morphological Engineering. Journal of Physical Chemistry Letters, 2021, 12 (47), pp.11528-11533. ⟨10.1021/acs.jpclett.1c03227⟩. ⟨hal-03871125⟩
  • Lamya Ghenim, Cédric Allier, Patricia Obeid, Lionel Hervé, Jean-Yves Fortin, et al.. A new ultradian rhythm in mammalian cell dry mass observed by holography. Scientific Reports, 2021, 11 (1), ⟨10.1038/s41598-020-79661-9⟩. ⟨hal-03450438⟩
  • Jingjing Shao, Isaac Alcón, Beate Paulus, Jean Christophe Tremblay. Understanding Charge Transport in Triarylmethyl-Based Spintronic Nanodevices. Journal of Physical Chemistry C, 2021, 125 (46), pp.25624-25633. ⟨10.1021/acs.jpcc.1c06352⟩. ⟨hal-03631790⟩
  • Anil Reddy Marri, Edoardo Marchini, Valentin Diez Cabanes, Roberto Argazzi, Mariachiara Pastore, et al.. A series of Iron(II)‐NHC Sensitizers with remarkable power conversion efficiency in photoelectrochemical cells. Chemistry - A European Journal, 2021, 27 (65), ⟨10.1002/chem.202103178⟩. ⟨hal-03347445v2⟩
  • Manuel F. Ruiz-Lopez. Midair transformations of aerosols. Science, 2021, 374 (6568), pp.686-687. ⟨10.1126/science.abl8914⟩. ⟨hal-03419372⟩
  • Volkan Findik, Manuel F. Ruiz-Lopez, Safiye Sağ Erdem. Mechanistic insights into lysine-targeting covalent inhibition through a theoretical study of ester aminolysis. Organic & Biomolecular Chemistry, 2021, ⟨10.1039/d1ob01963e⟩. ⟨hal-03412661⟩
  • Sucharita Giri, Jean Christophe Tremblay, Gopal Dixit. Imaging charge migration in chiral molecules using time-resolved x-ray diffraction. Physical Review A, 2021, 104 (5), pp.053115. ⟨10.1103/PhysRevA.104.053115⟩. ⟨hal-03631789⟩
  • Saber Gueddida, Sébastien Lebègue, Andreea Pasc, Anthony Dufour, Michael Badawi. Ab initio investigation of the adsorption of phenolic compounds, CO, and H 2 O over metallic cluster/silica catalysts for hydrodeoxygenation process. Applied Surface Science, 2021, 567, pp.150790. ⟨10.1016/j.apsusc.2021.150790⟩. ⟨hal-03320395⟩
  • Amina Bouheddadj, Tarik Ouahrani, Wilfried Kanhounnon, Boufatah Reda, Sumeya Bedrane, et al.. Low-dimensional HfS 2 as SO 2 adsorbent and gas sensor: effect of water and sulfur vacancies. Physical Chemistry Chemical Physics, 2021, 23 (41), pp.23655-23666. ⟨10.1039/D1CP04069C⟩. ⟨hal-03603740⟩
  • Zahira El Khalidi, Ayoub Daouli, Hicham Jabraoui, Bouchaib Hartiti, Amal Bouich, et al.. Impact of Sn doping on the hydrogen detection characteristics of ZnO thin films: Insights from experimental and DFT combination. Applied Surface Science, 2021, 574, pp.151585. ⟨10.1016/j.apsusc.2021.151585⟩. ⟨cea-03810426⟩
  • Antonio Francés-Monerris, Cristina García-Iriepa, Isabel Iriepa, Cécilia Hognon, Tom Miclot, et al.. Microscopic interactions between ivermectin and key human and viral proteins involved in SARS-CoV-2 infection. Physical Chemistry Chemical Physics, 2021, 23 (40), pp.22957-22971. ⟨10.1039/D1CP02967C⟩. ⟨hal-03753387⟩
  • Huy Truong Nguyen, Nhat Thao Vuong Bui, Wilfried Kanhounnon, Kim Long Vu Huynh, Tran-Van-Anh Nguyen, et al.. Co-precipitation polymerization of dual functional monomers and polystyrene- co -divinylbenzene for ciprofloxacin imprinted polymer preparation. RSC Advances, 2021, 11 (54), pp.34281-34290. ⟨10.1039/D1RA05505D⟩. ⟨hal-03603744⟩
  • Saber Gueddida, Michael Badawi, Tejraj Aminabhavi, Sébastien Lebègue. Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification. Molecular Systems Design & Engineering, 2021, 6 (10), pp.817-824. ⟨10.1039/D1ME00046B⟩. ⟨hal-03603743⟩
  • Wojciech Szlasa, Aleksander Kiełbik, Anna Szewczyk, Vitalij Novickij, Mounir Tarek, et al.. Atorvastatin Modulates the Efficacy of Electroporation and Calcium Electrochemotherapy. International Journal of Molecular Sciences, 2021, 22 (20), pp.11245. ⟨10.3390/ijms222011245⟩. ⟨hal-03453867⟩
  • Giovanni Macetti, Piero Macchi, Alessandro Genoni. X-ray restrained extremely localized molecular orbitals for the embedding of quantum mechanical calculations. Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials [2014-..], 2021, 77 (5), pp.695-705. ⟨10.1107/S2052520621008477⟩. ⟨hal-03360592⟩
  • Y. Foucaud, R.L.S. Canevesi, A. Celzard, Vanessa Fierro, M. Badawi. Hydration mechanisms of scheelite from adsorption isotherms and ab initio molecular dynamics simulations. Applied Surface Science, 2021, 562, pp.150137. ⟨10.1016/j.apsusc.2021.150137⟩. ⟨hal-03381716⟩
  • Abderrahmane Semmeq, Michael Badawi, Marie‐antoinette Dziurla, Said Ouaskit, Antonio Monari. Nucleic Acids under Stress: Understanding and Simulating Nucleobase Fragmentation Pathways. ChemPlusChem, 2021, 86 (10), pp.1426-1435. ⟨10.1002/cplu.202100323⟩. ⟨hal-03603727⟩
  • Yevheniia Smortsova, François-Alexandre Miannay, Thomas Gustavsson, Frédéric Sauvage, Francesca Ingrosso, et al.. Interrogating the mechanism of the solvation dynamics in BmimBF4/PC mixtures: A cooperative study employing time-resolved fluorescence and molecular dynamics. Journal of Molecular Liquids, 2021, 340, pp.117163. ⟨10.1016/j.molliq.2021.117163⟩. ⟨hal-03466314⟩
  • Daniel Wiczew, Natalia Szulc, Mounir Tarek. Molecular dynamics simulations of the effects of lipid oxidation on the permeability of cell membranes. Bioelectrochemistry, 2021, 141, pp.107869. ⟨10.1016/j.bioelechem.2021.107869⟩. ⟨hal-03453851⟩
  • Iurii Chubak, Laura Scalfi, Antoine Carof, Benjamin Rotenberg. NMR relaxation rates of quadrupolar aqueous ions from classical molecular dynamics using force-field specific Sternheimer factors. Journal of Chemical Theory and Computation, 2021, 17 (10), pp.6006-6017. ⟨10.1021/acs.jctc.1c00690⟩. ⟨hal-03366324⟩
  • Giovanni Macetti, Alessandro Genoni. Quantum Mechanics / Extremely Localized Molecular Orbital Embedding Technique: Theoretical Foundations and Further Validation. Advances in Quantum Chemistry, 2021, 83, pp.269-285. ⟨10.1016/bs.aiq.2021.05.004⟩. ⟨hal-03360595⟩
  • Maddalena D’amore, Gentoku Takasao, Hiroki Chikuma, Toru Wada, Toshiaki Taniike, et al.. Spectroscopic Fingerprints of MgCl 2 /TiCl 4 Nanoclusters Determined by Machine Learning and DFT. Journal of Physical Chemistry C, 2021, 125 (36), pp.20048-20058. ⟨10.1021/acs.jpcc.1c05712⟩. ⟨hal-03424373⟩
  • David Ramírez‐palma, Bruno Landeros‐rivera, Alessandro Genoni, Fernando Cortés‐guzmán, Julia Contreras‐garcía. Visualizing Correlation Regions: The Case of the Ammonia Crystal. Chemistry–Methods, 2021, ⟨10.1002/cmtd.202100045⟩. ⟨hal-03352885⟩
  • Stefano Scopa, Alexandre Krajenbrink, Pasquale Calabrese, Jerome Dubail. Exact entanglement growth of a one-dimensional hard-core quantum gas during a free expansion. Journal of Physics A: Mathematical and Theoretical, 2021, 54 (40), pp.404002. ⟨10.1088/1751-8121/ac20ee⟩. ⟨hal-03345770⟩
  • Etienne P Hessou, Lucie A Bédé, Hicham Jabraoui, Abderrahmane Semmeq, Michael Badawi, et al.. Adsorption of toluene and water over cationic-exchanged Y zeolites: A DFT exploration. Molecules, 2021, 26 (18), pp.5486. ⟨10.3390/molecules26185486⟩. ⟨cea-03343141⟩
  • Neel Malvania, Yicheng Zhang, Yuan Le, Jerome Dubail, Marcos Rigol, et al.. Generalized hydrodynamics in strongly interacting 1D Bose gases. Science, 2021, 373 (6559), pp.1129-1133. ⟨10.1126/science.abf0147⟩. ⟨hal-03345777⟩
  • Kai Töpfer, Gopal Dixit, Jean Christophe Tremblay. Imaging Valence Electron Dynamics during Surface Diffusion. Journal of Physical Chemistry C, 2021, 125 (34), pp.19032-19039. ⟨10.1021/acs.jpcc.1c06467⟩. ⟨hal-03631791⟩
  • Cécilia Hognon, Emmanuelle Bignon, Guillaume Harle, Nadège Touche, Stéphanie Grandemange, et al.. The iron maiden. Cytosolic aconitase/IRP1 conformational transition in the regulation of ferritin translation and iron hemostasis. Biomolecules, 2021, 11 (9), pp.1329. ⟨10.3390/biom11091329⟩. ⟨hal-03503702⟩
  • Zhengxing Qin, Shu y Zeng, Georgian Melinte, Tomáš Bučko, Michael Badawi, et al.. Understanding the fundamentals of microporosity upgrading in zeolites: increasing diffusion and catalytic performances. Advanced Science, 2021, 8 (17), pp.2100001. ⟨10.1002/advs.202100001⟩. ⟨hal-03416078⟩
  • Manuel Grivet, Joharimanitra Randrianandraina, Michael Badawi, Bruno Cardey, Jean-Emmanuel Groetz, et al.. Adsorption of water in Na-LTA zeolites: an ab initio molecular dynamics investigation. Physical Chemistry Chemical Physics, 2021, 23 (34), pp.19032-19042. ⟨10.1039/D1CP02624K⟩. ⟨hal-03474915⟩
  • Mariana Krasnytska, Bertrand Berche, Yurij Holovatch, Ralph Kenna. Generalized Ising Model on a Scale-Free Network: An Interplay of Power Laws. Entropy, 2021, 23 (9), pp.1175. ⟨10.3390/e23091175⟩. ⟨hal-03337987⟩
  • Ahmed El-Zohry, Valentin Diez-Cabanes, Mariachiara Pastore, Taha Ahmed, Burkhard Zietz. Highly Emissive Biological Bilirubin Molecules: Shedding New Light on the Phototherapy Scheme. Journal of Physical Chemistry B, 2021, 125 (32), pp.9213-9222. ⟨10.1021/acs.jpcb.1c05308⟩. ⟨hal-03419821⟩
  • Jingjing Shao, Beate Paulus, Jean Christophe Tremblay. Local current analysis on defective zigzag graphene nanoribbons devices for biosensor material applications. Journal of Computational Chemistry, 2021, 42 (21), pp.1475-1485. ⟨10.1002/jcc.26557⟩. ⟨hal-03331089⟩
  • Frederik Bader, Sebastian Riedel, Helmut Beckers, Carsten Müller, Jean Christophe Tremblay, et al.. The Peculiar Interaction of Trifluoride Anions with Cryogenic Rare Gas Matrices. Journal of Physical Chemistry A, 2021, 125 (28), pp.6221-6227. ⟨10.1021/acs.jpca.1c04711⟩. ⟨hal-03331069⟩
  • Valentin Diez-Cabanes, Mariachiara Pastore. Morphological Engineering of Inorganic Semiconductor VIS-Light-Driven Nanocatalysts: Experimental and Theoretical Understandings. Journal of Physical Chemistry C, 2021, 125 (28), pp.15125-15133. ⟨10.1021/acs.jpcc.1c04487⟩. ⟨hal-03420973⟩
  • Manuel F. Ruiz-Lopez, Marilia T C Martins-Costa, Joseph S Francisco, Josep M Anglada. Tight electrostatic regulation of the OH production rate from the photolysis of hydrogen peroxide adsorbed on surfaces. Proceedings of the National Academy of Sciences of the United States of America, 2021, 118 (30), pp.e2106117118. ⟨10.1073/pnas.2106117118⟩. ⟨hal-03412716⟩
  • Cécilia Hognon, Antonio Monari. Staring at the Naked Goddess: Unraveling the Structure and Reactivity of Artemis Endonuclease Interacting with a DNA Double Strand. Molecules, 2021, 26 (13), pp.3986. ⟨10.3390/molecules26133986⟩. ⟨hal-03753201⟩
  • Giovanni Macetti, Alessandro Genoni. Initial Maximum Overlap Method for Large Systems by the Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Technique. Journal of Chemical Theory and Computation, 2021, ⟨10.1021/acs.jctc.1c00388⟩. ⟨hal-03276161⟩
  • Giovanni Macetti, Alessandro Genoni. Three-Layer Multiscale Approach Based on Extremely Localized Molecular Orbitals to Investigate Enzyme Reactions. Journal of Physical Chemistry A, 2021, ⟨10.1021/acs.jpca.1c05040⟩. ⟨hal-03276184⟩
  • Dimple Dimple, Sébastien Lebègue, Mariachiara Pastore. Dye Anchoring on CuCrO2 Surfaces for p-Type Dye-Sensitized Solar Cell Applications: An Ab Initio Study. ACS Applied Energy Materials, 2021, 4 (6), pp.6180-6190. ⟨10.1021/acsaem.1c00970⟩. ⟨hal-03421115⟩
  • Zeynep Pinar Haslak, Sabrina Zareb, Ilknur Dogan, Viktorya Aviyente, Gérald Monard. Using Atomic Charges to Describe the p K a of Carboxylic Acids. Journal of Chemical Information and Modeling, 2021, 61 (6), pp.2733-2743. ⟨10.1021/acs.jcim.1c00059⟩. ⟨hal-03263534⟩
  • Tom Miclot, Camille Corbier, Alessio Terenzi, Cécilia Hognon, Stéphanie Grandemange, et al.. Forever young: Structural stability of telomeric guanine quadruplexes in the presence of oxidative DNA lesions. Chemistry - A European Journal, 2021, 27 (34), pp.8865-8874. ⟨10.1002/chem.202100993⟩. ⟨hal-03503711⟩
  • Pascal Krause, Jean Christophe Tremblay, Annika Bande. Atomistic Simulations of Laser-Controlled Exciton Transfer and Stabilization in Symmetric Double Quantum Dots. Journal of Physical Chemistry A, 2021, 125 (22), pp.4793-4804. ⟨10.1021/acs.jpca.1c02501⟩. ⟨hal-03331087⟩
  • Valentin Diez-Cabanes, Ángel Morales-García, Francesc Illas, Mariachiara Pastore. Understanding the Structural and Electronic Properties of Photoactive Tungsten Oxide Nanoparticles from Density Functional Theory and GW Approaches. Journal of Chemical Theory and Computation, 2021, 17 (6), pp.3462-3470. ⟨10.1021/acs.jctc.1c00293⟩. ⟨hal-03421131⟩
  • Ana Borrego-Sánchez, Madjid Zemmouche, Javier Carmona-García, Antonio Francés-Monerris, Pep Mulet, et al.. Multiconfigurational Quantum Chemistry Determinations of Absorption Cross Sections (σ) in the Gas Phase and Molar Extinction Coefficients (ε) in Aqueous Solution and Air–Water Interface. Journal of Chemical Theory and Computation, 2021, 17 (6), pp.3571-3582. ⟨10.1021/acs.jctc.0c01083⟩. ⟨hal-03261607⟩
  • Isaac Alcón, Jingjing Shao, Jean Christophe Tremblay, Beate Paulus. Conformational control over π-conjugated electron pairing in 1D organic polymers. RSC Advances, 2021, 11 (33), pp.20498-20506. ⟨10.1039/D1RA03187B⟩. ⟨hal-03331081⟩
  • Jeremy Pecourneau, Raul Losantos, Antonio Monari, Stéphane Parant, Andreea Pasc, et al.. Synthesis and photoswitching properties of bioinspired dissymmetric gamma-pyrone, analogue of cyclocurcumin. Journal of Organic Chemistry, 2021, ⟨10.1021/acs.joc.1c00598⟩. ⟨hal-03242377⟩
  • Jean Christophe Tremblay, Vincent Pohl, Gunter Hermann, Gopal Dixit. Time-resolved imaging of correlation-driven charge migration in light-induced molecular magnets by X-ray scattering. Faraday Discussions, 2021, 228, pp.82-103. ⟨10.1039/D0FD00116C⟩. ⟨hal-03331099⟩
  • Felix Allum, Kasra Amini, Michael Ashfold, Dipanshu Bansal, Raphael Berger, et al.. Time-resolved diffraction: general discussion. Faraday Discussions, 2021, 228, pp.161-190. ⟨10.1039/D1FD90023D⟩. ⟨hal-03331098⟩
  • Valentin Anfray, Christophe Chatelain. Numerical evidence of superuniversality of the 2D and 3D random quantum Potts models. Physical Review B, 2021, 103, pp.174207. ⟨10.1103/PhysRevB.103.174207⟩. ⟨hal-03187568v2⟩
  • Chunmei Liu, Jörn Manz, Jean Christophe Tremblay. Laser-Induced Electron Symmetry Restoration in Oriented Molecules Made Simple. Journal of Physical Chemistry Letters, 2021, 12 (18), pp.4421-4427. ⟨10.1021/acs.jpclett.1c00645⟩. ⟨hal-03331085⟩
  • Alexander Platonenko, Fabio Colasuonno, Francesco Silvio Gentile, Fabien Pascale, Roberto Dovesi. Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra. Journal of Chemical Physics, 2021, 154 (17), pp.174707. ⟨10.1063/5.0044106⟩. ⟨hal-03424364⟩
  • Alexander Platonenko, Francesco Silvio Gentile, Fabien Pascale, Philippe d'Arco, Roberto Dovesi. Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra. Journal of Computational Chemistry, 2021, 42 (12), pp.806-817. ⟨10.1002/jcc.26500⟩. ⟨hal-03424366⟩
  • Y. Qawasmeh, K. Töpfer, T. Serwatka, Jean Christophe Tremblay, B. Paulus. Theoretical investigations of the interaction between diatomic molecules and coinage metal atoms. Molecular Physics, 2021, 119 (9), pp.e1892224. ⟨10.1080/00268976.2021.1892224⟩. ⟨hal-03331155⟩
  • Philippe Scheid, Sangeeta Sharma, Grégory Malinowski, Stéphane Mangin, Sébastien Lebègue. Ab Initio Study of Helicity-Dependent Light-Induced Demagnetization: From the Optical Regime to the Extreme Ultraviolet Regime. ACS Nano, 2021, 21 (5), pp.1943-1947. ⟨10.1021/acs.nanolett.0c04166⟩. ⟨hal-03433368⟩
  • Fiorella Lucarini, David Bongni, Philippe Schiel, Gabriele Bevini, Elisabetta Benazzi, et al.. Rationalizing Photo‐Triggered Hydrogen Evolution Using Polypyridine Cobalt Complexes: Substituent Effects on Hexadentate Chelating Ligands. ChemSusChem, 2021, 14 (8), pp.1874-1885. ⟨10.1002/cssc.202100161⟩. ⟨hal-03423321⟩
  • Antoine Carof, François-Xavier Coudert, Dario Corradini, Dominika Lesnicki, Elsa Desmaele, et al.. Carbon species solvated in molten carbonate electrolyser cell from first-principles simulations. International Journal of Hydrogen Energy, 2021, 46 (28), pp.15008-15023. ⟨10.1016/j.ijhydene.2020.10.022⟩. ⟨hal-03091548⟩
  • Lorraine A Malaspina, Alessandro Genoni, Simon Grabowsky. lamaGOET: an interface for quantum crystallography. Journal of Applied Crystallography, 2021, 54 (3), ⟨10.1107/s1600576721002545⟩. ⟨hal-03203060⟩
  • Lorraine A. Malaspina, Alessandro Genoni, Dylan Jayatilaka, Michael J Turner, Kunihisa Sugimoto, et al.. The advanced treatment of hydrogen bonding in quantum crystallography. Journal of Applied Crystallography, 2021, 54 (3), ⟨10.1107/s1600576721001126⟩. ⟨hal-03203062⟩
  • Kai Töpfer, Gernot Füchsel, Jean Christophe Tremblay. Energy transfers in a weakly coupled gas-surface system: The scattering of CO from MgO(001). Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2021, 706, pp.121767. ⟨10.1016/j.susc.2020.121767⟩. ⟨hal-03331151⟩
  • Koussai Lazaar, Moncef Said, Michael Badawi, Sébastien Lebègue, Saber Gueddida. Effect of halogenation on the optical and electronic properties of tetrathienoanthracene and tetrathionoacridine derivatives: A DFT study. Computational Condensed Matter, 2021, 26, pp.e00528 -. ⟨10.1016/j.cocom.2020.e00528⟩. ⟨hal-03492759⟩
  • Wojciech Szlasa, Anna Szewczyk, Małgorzata Drąg-Zalesińska, Hanna Czapor-Irzabek, Olga Michel, et al.. Mechanisms of curcumin-based photodynamic therapy and its effects in combination with electroporation: An in vitro and molecular dynamics study. Bioelectrochemistry, 2021, 140, pp.107806. ⟨10.1016/j.bioelechem.2021.107806⟩. ⟨hal-03453861⟩
  • Giovanni Macetti, Erna K Wieduwilt, Alessandro Genoni. QM/ELMO: A Multi-Purpose Fully Quantum Mechanical Embedding Scheme Based on Extremely Localized Molecular Orbitals. Journal of Physical Chemistry A, 2021, ⟨10.1021/acs.jpca.0c11450⟩. ⟨hal-03161232⟩
  • Jean Wilfried Hounfodji, Wilfried G. Kanhounnon, Gaston Kpotin, Guy S. Atohoun, Juliette Lainé, et al.. Molecular insights on the adsorption of some pharmaceutical residues from wastewater on kaolinite surfaces. Chemical Engineering Journal, 2021, 407, pp.127176 -. ⟨10.1016/j.cej.2020.127176⟩. ⟨hal-03492680⟩
  • Erna K Wieduwilt, Giovanni Macetti, Rebecca Scatena, Piero Macchi, Alessandro Genoni. Extending Libraries of Extremely Localized Molecular Orbitals to Metal Organic Frameworks: A Preliminary Investigation. Crystals, 2021, 11 (2), pp.207. ⟨10.3390/cryst11020207⟩. ⟨hal-03154255⟩
  • Bernadeta Jasiok, Mirosław Chorążewski, Eugene Postnikov, Claude Millot. Liquid dibromomethane under pressure: a computational study. Physical Chemistry Chemical Physics, 2021, 23 (4), pp.2964-2971. ⟨10.1039/d0cp06458k⟩. ⟨hal-03218485⟩
  • Dietrich Foerster, Saber Gueddida. A low resources space time approach to the GW approximation. Computational Materials Science, 2021, 187, pp.110078 -. ⟨10.1016/j.commatsci.2020.110078⟩. ⟨hal-03493002⟩
  • Dietrich Haase, Gunter Hermann, Jörn Manz, Vincent Pohl, Jean Christophe Tremblay. Electron Symmetry Breaking during Attosecond Charge Migration Induced by Laser Pulses: Point Group Analyses for Quantum Dynamics. Symmetry, 2021, 13 (2), pp.205. ⟨10.3390/sym13020205⟩. ⟨hal-03331092⟩
  • Yann Foucaud, Juliette Lainé, Lev Filippov, Odile Barrès, Won June Kim, et al.. Adsorption mechanisms of fatty acids on fluorite unraveled by infrared spectroscopy and first-principles calculations. Journal of Colloid and Interface Science, 2021, 583, pp.692-703. ⟨10.1016/j.jcis.2020.09.062⟩. ⟨hal-03423329⟩
  • Sara Zein, Marie-Claude Bordage, Ziad Francis, Giovanni Macetti, Alessandro Genoni, et al.. Electron transport in DNA bases: An extension of the Geant4-DNA Monte Carlo toolkit. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2021, 488, pp.70-82. ⟨10.1016/j.nimb.2020.11.021⟩. ⟨hal-03103859⟩
  • Tarek Ayadi, Lamjed Debbichi, M Said, Dario Rocca, Sébastien Lebègue. An ab initio study of the electronic properties of the ferroelectric heterostructure In2Se3/Bi2Se3. Applied Surface Science, 2021, 538, pp.148066. ⟨10.1016/j.apsusc.2020.148066⟩. ⟨hal-03494075⟩
  • Felipe Serafim, F. Santos, Jonas Lima, Sébastien Fumeron, Bertrand Berche, et al.. Magnetic and geometric effects on the electronic transport of metallic nanotubes. Journal of Applied Physics, 2021, 129 (4), pp.044301. ⟨10.1063/5.0031667⟩. ⟨hal-03331078⟩
  • Frederik Bader, Jean Christophe Tremblay, Beate Paulus. A pair potential modeling study of F 3 − in neon matrices. Physical Chemistry Chemical Physics, 2021, 23 (2), pp.886-899. ⟨10.1039/D0CP05031H⟩. ⟨hal-03331104⟩
  • Manuel F. Ruiz-Lopez, Josep Anglada, Marilia Martins-Costa, Joseph Francisco, Manuel Ruiz-Lopez. Reactivity of Undissociated Molecular Nitric Acid at the Air–Water Interface. Journal of the American Chemical Society, 2021, 143 (1), pp.453-462. ⟨10.1021/jacs.0c11841⟩. ⟨hal-03103378⟩
  • Joel José Montalvo-Acosta, Edmund R.S. Kunji, Jonathan J. Ruprecht, Francois Dehez, Christophe Chipot. Structure, Substrate Binding, and Symmetry of the Mitochondrial ADP/ATP Carrier in Its Matrix-Open State. Biophysical Journal, 2021, 120 (23), pp.5187--5195. ⟨10.1016/j.bpj.2021.11.002⟩. ⟨hal-03786806⟩
  • Hong Zhang, Yichang Guo, Christophe Chipot, Wensheng Cai, Xueguang Shao. Nanomachine-Assisted Ion Transport Across Membranes: From Mechanism to Rational Design and Applications. Journal of Physical Chemistry Letters, 2021, 12 (13), pp.3281--3287. ⟨10.1021/acs.jpclett.1c00525⟩. ⟨hal-03786812⟩
  • Mengyao Miao, Haohao Fu, Hong Zhang, Xueguang Shao, Christophe Chipot, et al.. Avoiding Non-Equilibrium Effects in Adaptive Biasing Force Calculations. Molecular Simulation, 2021, 47 (5), pp.390--394. ⟨10.1080/08927022.2020.1775222⟩. ⟨hal-03786804⟩
  • Kyungrok Kang, Won June Kim, Dohyun Kim, Sera Kim, Byungdo Ji, et al.. Lifshitz Transition and Non-Fermi Liquid Behavior in Highly Doped Semimetals. Advanced Materials, 2021, 33 (1), pp.2005742. ⟨10.1002/adma.202005742⟩. ⟨hal-03603435⟩
  • Fabien Pascale, Philippe d'Arco, Francesco Gentile, Roberto Dovesi. Strategies for the optimization of the structure of crystalline compounds. Journal of Computational Chemistry, 2021, ⟨10.1002/jcc.26781⟩. ⟨hal-03424371⟩
  • Anna Pavlova, Diane L. Lynch, Isabella Daidone, Laura Zanetti-Polzi, Micholas Dean Smith, et al.. Inhibitor Binding Influences the Protonation States of Histidines in SARS-CoV-2 Main Protease. Chemical Science, 2021, 12 (4), pp.1513--1527. ⟨10.1039/D0SC04942E⟩. ⟨hal-03786807⟩
  • W. Kim, Adel Mesbah, Xavier Deschanels, Samuel Bernard, S. Lebegue. First principles investigations of the optical selectivity of titanium carbide-based materials for concentrating solar power applications. Journal of Materials Chemistry C, 2021, 9 (24), pp.7591-7598. ⟨10.1039/d1tc01490k⟩. ⟨hal-03264232⟩
  • Anil Reddy Marri, Edoardo Marchini, Valentin Diez-Cabanes, Roberto Argazzi, Mariachiara Pastore, et al.. Record power conversion efficiencies for Iron (II)-NHC-sensitized DSSCs from rational molecular engineering and electrolyte optimization. Journal of Materials Chemistry A, 2021, 9 (6), pp.3540-3554. ⟨10.1039/D0TA10841C⟩. ⟨hal-03093810⟩
  • Etienne Paul Hessou, Hicham Jabraoui, Ibrahim Khalil, Marie-Antoinette Dziurla, Michael Badawi. Ab Initio Screening of Zeolite Y Formulations for Efficient Adsorption of Thiophene in Presence of Benzene. Applied Surface Science, 2021, 541, pp.148515. ⟨10.1016/j.apsusc.2020.148515⟩. ⟨hal-03603431⟩
  • M. Barhoumi, D. Rocca, M. Said, S. Lebègue. Elastic and Mechanical Properties of Cubic Diamond and Silicon Using Density Functional Theory and the Random Phase Approximation. Solid State Communications, 2021, 324, pp.114136. ⟨10.1016/j.ssc.2020.114136⟩. ⟨hal-03603253⟩
  • Fabien Pascale, Philippe d'Arco, Roberto Dovesi. Phase transitions and superexchange mechanism in transition metal compounds. The case of KMnF 3 perovskite. Physical Chemistry Chemical Physics, 2021, ⟨10.1039/D1CP03816H⟩. ⟨hal-03424378⟩
  • Monika Gešvandtnerová, Dario Rocca, Tomáš Bučko. Methanol Carbonylation over Acid Mordenite: Insights from Ab Initio Molecular Dynamics and Machine Learning Thermodynamic Perturbation Theory. Journal of Catalysis, 2021, 396, pp.166--178. ⟨10.1016/j.jcat.2021.02.011⟩. ⟨hal-03603346⟩
  • Abdallah Ammar, Lorenzo Ugo Ancarani, Arnaud Leclerc. A complex Gaussian approach to molecular photoionization. Journal of Computational Chemistry, 2021, 42 (32), pp.2294-2305. ⟨10.1002/jcc.26760⟩. ⟨hal-03431550⟩
  • Manel Touihri, Fatma Guesmi, Chiraz Hannachi, Béchir Hamrouni, Lotfi Sellaoui, et al.. Single and Simultaneous Adsorption of Cr(VI) and Cu (II) on a Novel Fe3O4/Pine Cones Gel Beads Nanocomposite: Experiments, Characterization and Isotherms Modeling. Chemical Engineering Journal, 2021, 416, pp.129101. ⟨10.1016/j.cej.2021.129101⟩. ⟨hal-03603489⟩
  • T. Botzung, D. Hagenmüller, G. Masella, J. Dubail, N. Defenu, et al.. Effects of Energy Extensivity on the Quantum Phases of Long-Range Interacting Systems. Physical Review B, 2021, 103 (15), pp.155139. ⟨10.1103/PhysRevB.103.155139⟩. ⟨hal-03603259⟩
  • Anna Pavlova, Zijian Zhang, Atanu Acharya, Diane L. Lynch, Yui Tik Pang, et al.. Machine Learning Reveals the Critical Interactions for SARS-CoV-2 Spike Protein Binding to ACE2. Journal of Physical Chemistry Letters, 2021, 12 (23), pp.5494--5502. ⟨10.1021/acs.jpclett.1c01494⟩. ⟨hal-03786808⟩
  • Timur Burganov, Sergey Katsyuba, Antonio Monari, Alexey Kalinin, Sirina Sharipova, et al.. Stimuli-responsive emission of quinoxalinone-based compounds. From experimental findings to theoretical insight by means of multiscale computational spectroscopy approaches. Surfaces and Interfaces, 2021, ⟨10.1016/j.dyepig.2020.108797⟩. ⟨hal-03753199⟩
  • Valentin Diez-Cabanes, Antonio Monari, Mariachiara Pastore. Competition between the Photothermal Effect and Emission in Potential Phototherapy Agents. Journal of Physical Chemistry B, 2021, 125 (31), pp.8733-8741. ⟨10.1021/acs.jpcb.1c03977⟩. ⟨hal-03420789⟩
  • Fabien Pascale, Philippe D’arco, Valentina Lacivita, Roberto Dovesi. The Superexchange mechanism in crystalline compounds. The case of KMF3(M=Mn, Fe, Co, Ni) perovskites.. Journal of Physics: Condensed Matter, 2021, 32, pp.074002. ⟨10.1088/1361-648X/ac36fe⟩. ⟨hal-03424377⟩
  • Malte Henkel. Electrons in Solids. Mesoscopics, Photonics, Quantum Computing, Correlations, Topology. By Hendrik Bluhm, Thomas Brückel, Markus Morgenstern, Gero Plessen and Christoph Stampfer. De Gruyter, 2019. Paperback, Pp. Xii+393. Price EUR 59.95, USD 68.99, GBP 54.50. ISBN 978-3-11-043831-4. Acta Crystallographica Section A : Foundations and Advances [2014-..], 2021, 77 (3), pp.233--234. ⟨10.1107/S2053273321001443⟩. ⟨hal-03603426⟩
  • Raghavendar Reddy Sanganna Gari, Joel José Montalvo-Acosta, George R. Heath, Yining Jiang, Xiaolong Gao, et al.. Correlation of Membrane Protein Conformational and Functional Dynamics. Nature Communications, 2021, 12 (1), pp.4363. ⟨10.1038/s41467-021-24660-1⟩. ⟨hal-03786810⟩
  • Erna Wieduwilt, Jean-Charles Boisson, Giancarlo Terraneo, Eric Hénon, Alessandro Genoni. A Step toward the Quantification of Noncovalent Interactions in Large Biological Systems: The Independent Gradient Model-Extremely Localized Molecular Orbital Approach. Journal of Chemical Information and Modeling, 2021, 61 (2), pp.795-809. ⟨10.1021/acs.jcim.0c01188⟩. ⟨hal-03114658⟩
  • H.S. Ramadan, Rabea A.M. Ali, Mohamed Mobarak, Michael Badawi, Ali Q. Selim, et al.. One-Step Fabrication of a New Outstanding Rutile TiO2 Nanoparticles/Anthracite Adsorbent: Modeling and Physicochemical Interpretations for Malachite Green Removal. Chemical Engineering Journal, 2021, 426, pp.131890. ⟨10.1016/j.cej.2021.131890⟩. ⟨hal-03603461⟩
  • Alekos Segalina, Sébastien Lebègue, Dario Rocca, Simone Piccinin, Mariachiara Pastore. Structure and Energetics of Dye-Sensitized NiO Interfaces in Water from Ab Initio MD and Large-Scale GW Calculations. Journal of Chemical Theory and Computation, 2021, 17 (8), pp.5225-5238. ⟨10.1021/acs.jctc.1c00354⟩. ⟨hal-03420793⟩
  • Tom Miclot, Cécilia Hognon, Emmanuelle Bignon, Alessio Terenzi, Marco Marazzi, et al.. Structure and Dynamics of RNA Guanine Quadruplexes in SARS-CoV-2 Genome. Original Strategies against Emerging Viruses. Journal of Physical Chemistry Letters, 2021, 12 (42), pp.10277--10283. ⟨10.1021/acs.jpclett.1c03071⟩. ⟨hal-03786805⟩
  • Florian Kleemiss, Oleg V Dolomanov, Michael Bodensteiner, Norbert Peyerimhoff, Laura J Midgley, et al.. Accurate Crystal Structures and Chemical Properties from NoSpherA2. Chemical Science, 2021, ⟨10.1039/D0SC05526C⟩. ⟨hal-02999755⟩
  • Tao Jiang, Antonio Monari, Elise Dumont, Emmanuelle Bignon. Molecular Mechanisms Associated with Clustered Lesion-Induced Impairment of 8-oxoG Recognition by the Human Glycosylase OGG1. Molecules, 2021, 26 (21), pp.6465. ⟨10.3390/molecules26216465⟩. ⟨hal-03786798⟩
  • Haohao Fu, Christophe Chipot, Wensheng Cai, Xueguang Shao. Repurposing Existing Molecular Machines through Accurate Regulation of Cooperative Motions. Journal of Physical Chemistry Letters, 2021, 12 (1), pp.613--619. ⟨10.1021/acs.jpclett.0c03444⟩. ⟨hal-03786794⟩
  • E. El Koraychy, M. Meddad, M. Badawi, M. Mazroui. Sintering and Deposition of Homo- and Heteronanoparticles of Aluminum and Nickel on Aluminum (100) Substrate. Chemical Physics, 2021, 541, pp.111037. ⟨10.1016/j.chemphys.2020.111037⟩. ⟨hal-03603445⟩
  • Lotfi Sellaoui, Luis F.O. Silva, Michael Badawi, Jawad Ali, Nathália Favarin, et al.. Adsorption of Ketoprofen and 2- Nitrophenol on Activated Carbon Prepared from Winery Wastes: A Combined Experimental and Theoretical Study. Journal of Molecular Liquids, 2021, 333, pp.115906. ⟨10.1016/j.molliq.2021.115906⟩. ⟨hal-03603465⟩
  • P Bolognesi, J M Randazzo, G Turri, J Mathis, C Penson, et al.. A Combined Experimental and Theoretical Study of Photodouble Ionization of Water at 32 eV Excess Energy and Unequal Energy Sharing. Journal of Physics B: Atomic, Molecular and Optical Physics, 2021, 54 (3), pp.034002. ⟨10.1088/1361-6455/abd647⟩. ⟨hal-03603257⟩
  • Sascha Wald, Malte Henkel, Andrea Gambassi. Non-equilibrium dynamics of the open quantum O(n)-model with non-Markovian noise: exact results. J.Stat.Mech., 2021, 2110, pp.103105. ⟨10.1088/1742-5468/ac25f6⟩. ⟨hal-03273414⟩
  • Abdallah Ammar, Arnaud Leclerc, Lorenzo Ugo Ancarani. Multicenter integrals involving complex Gaussian-type functions. Advances in Quantum Chemistry, 2021, New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes, 83, pp.287-304. ⟨10.1016/bs.aiq.2021.05.006⟩. ⟨hal-03431538⟩
  • Haochuan Chen, Haohao Fu, Christophe Chipot, Xueguang Shao, Wensheng Cai. Overcoming Free-Energy Barriers with a Seamless Combination of a Biasing Force and a Collective Variable-Independent Boost Potential. Journal of Chemical Theory and Computation, 2021, 17 (7), pp.3886--3894. ⟨10.1021/acs.jctc.1c00103⟩. ⟨hal-03786790⟩
  • Emmanuelle Bignon, Natacha Gillet, Chen-Hui Chan, Tao Jiang, Antonio Monari, et al.. Recognition of a tandem lesion by DNA bacterial formamidopyrimidine glycosylases explored combining molecular dynamics and machine learning. Computational and Structural Biotechnology Journal, 2021, 19, pp.2861-2869. ⟨10.1016/j.csbj.2021.04.055⟩. ⟨hal-03326585⟩
  • Wilfried G. Kanhounnon, Frédéric Richard, Gaston A. Kpotin, Simplice Koudjina, Urbain A. Kuevi, et al.. Elimination of Thiophenic Compounds by Cycloaddition with Ethylene for an Efficient Purification of Fuels: A DFT Study. Topics in Catalysis, 2021, 64 (3-4), pp.288--296. ⟨10.1007/s11244-020-01377-x⟩. ⟨hal-03603436⟩
  • Jean-Yves Fortin, Pierrick Lample. Itinerant electrons on dilute frustrated Ising lattices. The European Physical Journal B: Condensed Matter and Complex Systems, 2021, 94 (10), pp.212. ⟨10.1140/epjb/s10051-021-00224-6⟩. ⟨hal-03376187⟩
  • Laura Zanetti-Polzi, Micholas Dean Smith, Chris Chipot, James C. Gumbart, Diane L. Lynch, et al.. Tuning Proton Transfer Thermodynamics in SARS-CoV-2 Main Protease: Implications for Catalysis and Inhibitor Design. Journal of Physical Chemistry Letters, 2021, 12 (17), pp.4195--4202. ⟨10.1021/acs.jpclett.1c00425⟩. ⟨hal-03786811⟩
  • Han Liu, Haohao Fu, Christophe Chipot, Xueguang Shao, Wensheng Cai. Accuracy of Alternate Nonpolarizable Force Fields for the Determination of Protein\textendashLigand Binding Affinities Dominated by Cation-π Interactions. Journal of Chemical Theory and Computation, 2021, 17 (7), pp.3908--3915. ⟨10.1021/acs.jctc.1c00219⟩. ⟨hal-03786802⟩
  • Daniel T. Infield, Ali Rasouli, Grace D. Galles, Christophe Chipot, Emad Tajkhorshid, et al.. Cation-π Interactions and Their Functional Roles in Membrane Proteins. Journal of Molecular Biology, 2021, 433 (17), pp.167035. ⟨10.1016/j.jmb.2021.167035⟩. ⟨hal-03786796⟩
  • Lotfi Sellaoui, Etienne Paul Hessou, Michael Badawi, Matias Schadeck Netto, Guilherme Luiz Dotto, et al.. Trapping of Ag+, Cu2+, and Co2+ by Faujasite Zeolite Y: New Interpretations of the Adsorption Mechanism via DFT and Statistical Modeling Investigation. Chemical Engineering Journal, 2021, 420, pp.127712. ⟨10.1016/j.cej.2020.127712⟩. ⟨hal-03603470⟩
  • Mauricio Chagas Da Silva, Michael Lorke, Bálint Aradi, Meisam Farzalipour Tabriz, Thomas Frauenheim, et al.. Self-Consistent Potential Correction for Charged Periodic Systems. Physical Review Letters, 2021, 126 (7), pp.076401. ⟨10.1103/PhysRevLett.126.076401⟩. ⟨hal-03603263⟩
  • Christophe Caillat, Delphine Guilligay, Johana Torralba, Nikolas Friedrich, Jose Nieva, et al.. Structure of HIV-1 gp41 with its membrane anchors targeted by neutralizing antibodies. eLife, 2021, 10, pp.e65005. ⟨10.7554/eLife.65005⟩. ⟨hal-03102179v2⟩
  • Pasquale Calabrese, Jerome Dubail, Sara Murciano. Symmetry-resolved entanglement entropy in Wess-Zumino-Witten models. JHEP, 2021, 10, pp.067. ⟨10.1007/JHEP10(2021)067⟩. ⟨hal-03312459⟩
  • I. Bouchoule, J. Dubail. Breakdown of Tan’s Relation in Lossy One-Dimensional Bose Gases. Physical Review Letters, 2021, 126 (16), pp.160603. ⟨10.1103/PhysRevLett.126.160603⟩. ⟨hal-03318184⟩
  • Volkan Fındık, Basak Koca Fındık, Viktorya Aviyente, Antonio Monari. rigins of the Photoinitiation Capacity of Aromatic Thiols as Photoinitiatiors: A Computational Study. Physical Chemistry Chemical Physics, 2021, ⟨10.1039/d1cp04345e⟩. ⟨hal-03753390⟩
  • Lotfi Sellaoui, Amira Yazidi, Jawad Ali, Guilherme Luiz Dotto, Adrián Bonilla-Petriciolet, et al.. Theoretical Study and Analysis of O-Nitrophenol Adsorption Using Layered Double Hydroxides Containing Ca-Al, Ni-Al and Zn-Al. Environmental Science and Pollution Research, 2021, 28 (32), pp.44547--44556. ⟨10.1007/s11356-021-13882-x⟩. ⟨hal-03603469⟩
  • Lucie Affoue Bede, Alain Kouassi Koffi, Fred-Lawson Ekozias Digre Beke, Abderrahmane Semmeq, Michael Badawi. Investigation of Tautomerism of 1,3,5-Triazine Derivative, Stability, and Acidity of Its Tautomers from Density Functional Theory. Journal of Molecular Modeling, 2021, 27 (5), pp.147. ⟨10.1007/s00894-021-04774-5⟩. ⟨hal-03603255⟩
  • Mauricio Lineros-Rosa, M. Consuelo Cuquerella, Antonio Francés-Monerris, Antonio Monari, Miguel A. Miranda, et al.. Triplet Stabilization for Enhanced Drug Photorelease from Sunscreen-Based Photocages. Organic & Biomolecular Chemistry, 2021, 19 (8), pp.1752--1759. ⟨10.1039/D0OB02244F⟩. ⟨hal-03786801⟩
  • Tarik Ouahrani, Fatima-Zohra Medjdoub, Saber Gueddida, Álvaro Lobato Fernandez, Ruth Franco, et al.. Understanding the Pressure Effect on the Elastic, Electronic, Vibrational, and Bonding Properties of the CeScO \textsubscript3 Perovskite. Journal of Physical Chemistry C, 2021, 125 (1), pp.107--119. ⟨10.1021/acs.jpcc.0c08641⟩. ⟨hal-03603460⟩
  • Haohao Fu, Haochuan Chen, Wensheng Cai, Xueguang Shao, Christophe Chipot. BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy Calculations. Journal of Chemical Information and Modeling, 2021, 61 (5), pp.2116--2123. ⟨10.1021/acs.jcim.1c00269⟩. ⟨hal-03786792⟩
  • D. M. Mitnik, F. A. López, L. U. Ancarani. Generalized Sturmian Functions in Prolate Spheroidal Coordinates. Molecular Physics, 2021, 119 (8), pp.e1881179. ⟨10.1080/00268976.2021.1881179⟩. ⟨hal-03603457⟩
  • Saber Gueddida, Michael Badawi, Hilda Elizabeth Reynel-Ávila, Adrián Bonilla-Petriciolet, Sébastien Lebègue. Selective Adsorption of Glucose towards Itaconic Acid on Amorphous Silica Surfaces: Insights from Density Functional Theory Calculations. Journal of Molecular Liquids, 2021, 343, pp.117586. ⟨10.1016/j.molliq.2021.117586⟩. ⟨hal-03603354⟩
  • Almudena Gómez-Avilés, Lotfi Sellaoui, Michael Badawi, Adrián Bonilla-Petriciolet, Jorge Bedia, et al.. Simultaneous Adsorption of Acetaminophen, Diclofenac and Tetracycline by Organo-Sepiolite: Experiments and Statistical Physics Modelling. Chemical Engineering Journal, 2021, 404, pp.126601. ⟨10.1016/j.cej.2020.126601⟩. ⟨hal-03603350⟩
  • Raúl Losantos, Jeremy Pecourneau, Stéphane Parant, Andreea Pasc, Maxime Mourer, et al.. Trans-cis Photoisomerization of Biomimetic Cyclocurcumin Analogous Rationalized by Molecular Modelling. Physical Chemistry Chemical Physics, 2021, ⟨10.1039/d1cp01224j⟩. ⟨hal-03242357⟩
  • O.B. Kaba, L.O. Filippov, I.V. Filippova, M. Badawi. Interaction between Fine Particles of Fluorapatite and Phosphoric Acid Unraveled by Surface Spectroscopies. Powder Technology, 2021, 382, pp.368--377. ⟨10.1016/j.powtec.2020.12.058⟩. ⟨hal-03603434⟩
  • Kaoutar Belouarda, Meryem Kbirou, Khalid Saadouni, Michael Badawi, M'Hammed Mazroui. Correlation Between Structure and Mechanical Properties of Amorphous Cu\textendashAg Alloys. physica status solidi (b), 2021, 258 (3), pp.2000262. ⟨10.1002/pssb.202000262⟩. ⟨hal-03603256⟩
  • Bastien Casier, Mauricio Chagas Da Silva, Michael Badawi, Fabien Pascale, Tomáš Bučko, et al.. Hybrid Localized Graph Kernel for Machine Learning Energy-related Properties of Molecules and Solids. Journal of Computational Chemistry, 2021, 42 (20), pp.1390--1401. ⟨10.1002/jcc.26550⟩. ⟨hal-03603262⟩
  • Lotfi Sellaoui, Michael Badawi, Antonio Monari, Tetiana Tatarchuk, Sonia Jemli, et al.. Make It Clean, Make It Safe: A Review on Virus Elimination via Adsorption. Chemical Engineering Journal, 2021, 412, pp.128682. ⟨10.1016/j.cej.2021.128682⟩. ⟨hal-03603466⟩
  • Wojciech Szlasa, Aleksander Kiełbik, Anna Szewczyk, Nina Rembiałkowska, Vitalij Novickij, et al.. Oxidative Effects during Irreversible Electroporation of Melanoma Cells—In Vitro Study. Molecules, 2020, 26 (1), pp.154. ⟨10.3390/molecules26010154⟩. ⟨hal-03104922⟩
  • Erna K Wieduwilt, Giovanni Macetti, Alessandro Genoni. Climbing Jacob’s Ladder of Structural Refinement: Introduction of a Localized Molecular Orbital-Based Embedding for Accurate X-ray Determinations of Hydrogen Atom Positions. Journal of Physical Chemistry Letters, 2020, 12, pp.463-471. ⟨10.1021/acs.jpclett.0c03421⟩. ⟨hal-03089861⟩
  • Youssef Berro, Michael Badawi, Fouad El Haj Hassan, Mounir Kassir, Frederik Tielens. Water-silanol interactions on the amorphous silica surface: A dispersion-corrected DFT investigation. Journal of Molecular Liquids, 2020, 320, pp.114496 -. ⟨10.1016/j.molliq.2020.114496⟩. ⟨hal-03493472⟩
  • Saber Gueddida, Sébastien Lebègue, Michael Badawi. Interaction between transition metals (Co, Ni, and Cu) systems and amorphous silica surfaces: A DFT investigation. Applied Surface Science, 2020, 533, pp.147422 -. ⟨10.1016/j.apsusc.2020.147422⟩. ⟨hal-03492291⟩
  • Jean-Yves Fortin. Singular self-energy for itinerant electrons in a dilute Ising spin bath. Journal of Physics: Condensed Matter, 2020, 33 (8), pp.085602. ⟨10.1088/1361-648X/abc6c5⟩. ⟨hal-02932257⟩
  • Fabian Weber, Jean Christophe Tremblay, Annika Bande. Proton-Coupled Electron-Transfer Dynamics of Water Oxidation at N-Doped Graphene Oxides. Journal of Physical Chemistry C, 2020, 124 (49), pp.26688-26698. ⟨10.1021/acs.jpcc.0c08937⟩. ⟨hal-03331338⟩
  • Sucharita Giri, Alexandra Maxi Dudzinski, Jean Christophe Tremblay, Gopal Dixit. Time-dependent electronic current densities in chiral molecules. Physical Review A, 2020, 102 (6), pp.063103. ⟨10.1103/PhysRevA.102.063103⟩. ⟨hal-02332717⟩
  • M Krasnytska, Bertrand Berche, Yu Holovatch, R Kenna. Ising model with variable spin/agent strengths. Journal of Physics: Complexity, 2020, 1 (3), pp.035008. ⟨10.1088/2632-072X/abb654⟩. ⟨hal-03331100⟩
  • Mohamed Darari, Antonio Francés-Monerris, Bogdan Marekha, Abdelatif Doudouh, Emmanuel Wenger, et al.. Towards Iron(II) Complexes with Octahedral Geometry: Synthesis, Structure and Photophysical Properties. Molecules, 2020, 25 (24), pp.5991. ⟨10.3390/molecules25245991⟩. ⟨hal-03081500⟩
  • Francesco Silvio Gentile, Fabio Colasuonno, Fabien Pascale, Khaled El-Kelany, Mauro Causà, et al.. The VN defect in diamond: A quantum mechanical simulation of the vibrational spectra and EPR properties. Carbon, 2020, 170, pp.600-605. ⟨10.1016/j.carbon.2020.08.050⟩. ⟨hal-03424447⟩
  • Giovanni Macetti, Alessandro Genoni. Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Strategy for Excited States: Coupling to Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster. Journal of Chemical Theory and Computation, 2020, 16, pp.7490 - 7506. ⟨10.1021/acs.jctc.0c00956⟩. ⟨hal-03028170v2⟩
  • Jean-Yves Fortin, Mooyoung Choi. Distribution of the coalescence times in a system of diffusion-aggregation of particle clusters in one dimension. Journal of Physics A: Mathematical and Theoretical, 2020, 53, pp.505004. ⟨10.1088/1751-8121/abc8c5⟩. ⟨hal-02904540⟩
  • Vincent Delmas, Valentin Diez-Cabanes, Colin van Dyck, Elke Scheer, Karine Costuas, et al.. On the reliability of acquiring molecular junction parameters by Lorentzian fitting of I/V curves. Physical Chemistry Chemical Physics, 2020, 22 (46), pp.26702-26706. ⟨10.1039/d0cp05372d⟩. ⟨hal-03037926⟩
  • Antonio Francés‐monerris, Cécilia Hognon, Thierry Douki, Antonio Monari. Photoinduced DNA Lesions in Dormant Bacteria: The Peculiar Route Leading to Spore Photoproducts Characterized by Multiscale Molecular Dynamics. Chemistry - A European Journal, 2020, 26 (62), pp.14236-14241. ⟨10.1002/chem.202002484⟩. ⟨hal-03065911⟩
  • Antonio Francés-Monerris, Cécilia Hognon, Tom Miclot, Cristina García-Iriepa, Isabel Iriepa, et al.. Molecular basis of SARS-CoV-2 infection and rational design of potential antiviral agents: Modeling and simulation approaches. Journal of Proteome Research, 2020, 19 (11), pp.4291-4315. ⟨10.1021/acs.jproteome.0c00779⟩. ⟨hal-03503722⟩
  • Karolina Cierluk, Wojciech Szlasa, Joanna Rossowska, Mounir Tarek, Anna Szewczyk, et al.. Cepharanthine induces ROS stress in glioma and neuronal cells via modulation of VDAC permeability. Saudi Pharmaceutical Journal, 2020, 28 (11), pp.1364-1373. ⟨10.1016/j.jsps.2020.08.026⟩. ⟨hal-03096148⟩
  • Aleksander Kiełbik, Wojciech Szlasa, Olga Michel, Anna Szewczyk, Mounir Tarek, et al.. In Vitro Study of Calcium Microsecond Electroporation of Prostate Adenocarcinoma Cells. Molecules, 2020, 25 (22), pp.5406. ⟨10.3390/molecules25225406⟩. ⟨hal-03096075⟩
  • Jingjing Shao, Vincent Pohl, Lukas Eugen Marsoner Steinkasserer, Beate Paulus, Jean Christophe Tremblay. Electronic Current Mapping of Transport through Defective Zigzag Graphene Nanoribbons. Journal of Physical Chemistry C, 2020, 124 (43), pp.23479-23489. ⟨10.1021/acs.jpcc.0c05161⟩. ⟨hal-03331395⟩
  • Marilia T.C. Martins-Costa, Manuel Ruiz-Lopez. Isoprene Reactivity on Water Surfaces from ab initio QM/MM Molecular Dynamics Simulations. ChemPhysChem, 2020, 21 (20), pp.2263-2271. ⟨10.1002/cphc.202000652⟩. ⟨hal-03040026⟩
  • Ahmed El-Zohry, Saurabh Agrawal, Filippo de Angelis, Mariachiara Pastore, Burkhard Zietz. Critical Role of Protons for Emission Quenching of Indoline Dyes in Solution and on Semiconductor Surfaces. Journal of Physical Chemistry C, 2020, 124 (39), pp.21346-21356. ⟨10.1021/acs.jpcc.0c07099⟩. ⟨hal-03035703⟩
  • Wojciech Szlasa, Iga Zendran, Aleksandra Zalesińska, Mounir Tarek, Julita Kulbacka. Lipid composition of the cancer cell membrane. Journal of Bioenergetics and Biomembranes, 2020, 52 (5), pp.321-342. ⟨10.1007/s10863-020-09846-4⟩. ⟨hal-03089978⟩
  • Thomas Botzung, David Hagenmüller, Stefan Schütz, Jerome Dubail, Guido Pupillo, et al.. Dark state semilocalization of quantum emitters in a cavity. Physical Review B, 2020, 102 (14), ⟨10.1103/PhysRevB.102.144202⟩. ⟨hal-03047189⟩
  • A. Geneyton, Y. Foucaud, L.O. Filippov, N.-E. Menad, A. Renard, et al.. Synergistic adsorption of lanthanum ions and fatty acids for efficient rare-earth phosphate recovery: Surface analysis and ab initio molecular dynamics studies. Applied Surface Science, 2020, 526, pp.146725. ⟨10.1016/j.apsusc.2020.146725⟩. ⟨hal-03490773⟩
  • Eleftherios Zarkadas, Hong Zhang, Wensheng Cai, Gregory Effantin, Jonathan Perot, et al.. The Binding of Palonosetron and Other Antiemetic Drugs to the Serotonin 5-HT3 Receptor. Structure, 2020, 28 (10), pp.1131-1140.e4. ⟨10.1016/j.str.2020.07.004⟩. ⟨hal-03076599⟩
  • Josep Anglada, Marilia Martins-Costa, Joseph Francisco, Manuel Ruiz-Lopez. Photoinduced Oxidation Reactions at the Air–Water Interface. Journal of the American Chemical Society, 2020, 142 (38), pp.16140-16155. ⟨10.1021/jacs.0c06858⟩. ⟨hal-03039920⟩
  • Jean-Yves Fortin, Xavier Durang, Mooyoung Choi. Limited coagulation-diffusion dynamics in inflating spaces. The European Physical Journal B: Condensed Matter and Complex Systems, 2020, 93, pp.175. ⟨10.1140/epjb/e2020-10058-9⟩. ⟨hal-02913488v2⟩
  • Subhendu Jana, Mohd Ishtiyak, Gopabandhu Panigrahi, Jai Prakash, Adel Mesbah, et al.. Ternary Chalcogenides BaM x Te 2 (M = Cu, Ag): Syntheses, Modulated Crystal Structures, Optical Properties, and Electronic Calculations. Inorganic Chemistry, 2020, 59 (17), pp.12276-12285. ⟨10.1021/acs.inorgchem.0c01319⟩. ⟨hal-03005933⟩
  • Eva Matoušková, Emmanuelle Bignon, Victor Claerbout, Tomáš Dršata, Natacha Gillet, et al.. Impact of the Nucleosome Histone Core on the Structure and Dynamics of DNA-Containing Pyrimidine–Pyrimidone (6–4) Photoproduct. Journal of Chemical Theory and Computation, 2020, 16 (9), pp.5972-5981. ⟨10.1021/acs.jctc.0c00593⟩. ⟨hal-03157488⟩
  • Mathilde Bouché, Cécilia Hognon, Stéphanie Grandemange, Antonio Monari, Philippe Gros. Recent advances in iron-complexes as drug candidates for cancer therapy: reactivity, mechanism of action and metabolites. Dalton Transactions, 2020, 49 (33), pp.11451-11466. ⟨10.1039/D0DT02135K⟩. ⟨hal-02915892⟩
  • Y. Berro, S. Gueddida, Y. Bouizi, C. Bellouard, El-E. Bendeif, et al.. Imprinting isolated single iron atoms onto mesoporous silica by templating with metallosurfactants. Journal of Colloid and Interface Science, 2020, 573, pp.193-203. ⟨10.1016/j.jcis.2020.03.095⟩. ⟨hal-02560219⟩
  • Mehdi Moayed Mohseni, Gilles Tissot, Michael Badawi. Effects of Wall Slip on Convective Heat Transfers of Giesekus Fluid in Microannulus. Journal of Heat Transfer, 2020, 142 (8), 082503 (12 p.). ⟨10.1115/1.4046642⟩. ⟨hal-02944125⟩
  • Emil Damgaard-Møller, Lennard Krause, Kasper Tolborg, Giovanni Macetti, Alessandro Genoni, et al.. Quantification of the Magnetic Anisotropy of a Single‐Molecule Magnet from the Experimental Electron Density. Angewandte Chemie International Edition, 2020, ⟨10.1002/anie.202007856⟩. ⟨hal-02913604⟩
  • Busenur Aslanoglu, Ilya Yakavets, Vladimir Zorin, Henri-Pierre Lassalle, Francesca Ingrosso, et al.. Optical properties of photodynamic therapy drugs in different environments: the paradigmatic case of temoporfin. Physical Chemistry Chemical Physics, 2020, 22 (29), pp.16956-16964. ⟨10.1039/D0CP02055a⟩. ⟨hal-02912976⟩
  • Manuel F. Ruiz-Lopez, Joseph S. Francisco, Marilia T. C. Martins-Costa, Josep M. Anglada. Molecular reactions at aqueous interfaces. Nature Reviews Chemistry, 2020, 4 (9), pp.459-475. ⟨10.1038/s41570-020-0203-2⟩. ⟨hal-03039982⟩
  • Cécilia Hognon, Tom Miclot, Cristina García-Iriepa, Antonio Francés-Monerris, Stéphanie Grandemange, et al.. Role of RNA guanine quadruplexes in favoring the dimerization of SARS unique domain in coronaviruses. Journal of Physical Chemistry Letters, 2020, 11 (14), pp.5661-5667. ⟨10.1021/acs.jpclett.0c01097⟩. ⟨hal-02912974⟩
  • F. Bouakline, Jean Christophe Tremblay. Is it really possible to control aromaticity of benzene with light?. Physical Chemistry Chemical Physics, 2020, 22 (27), pp.15401-15412. ⟨10.1039/C9CP06794A⟩. ⟨hal-03331343⟩
  • Christophe Chatelain, Andrej Gendiar. Absence of logarithmic divergence of the entanglement entropies at the phase transitions of a 2D classical hard rod model. The European Physical Journal B: Condensed Matter and Complex Systems, 2020, 93, pp.134. ⟨10.1140/epjb/e2020-10059-8⟩. ⟨hal-02463316v2⟩
  • Marilia Martins-Costa, Manuel Ruiz-Lopez. Vibrational Sum-Frequency Generation Spectroscopy in the Energy Representation from Dual-Level Molecular Dynamics Simulations. Journal of Physical Chemistry A, 2020, 124 (27), pp.5675-5683. ⟨10.1021/acs.jpca.0c02901⟩. ⟨hal-03040040⟩
  • Samuele Giannini, Orestis George Ziogos, Antoine Carof, Matthew Ellis, Jochen Blumberger. Flickering Polarons Extending over Ten Nanometres Mediate Charge Transport in High‐Mobility Organic Crystals. Advanced Theory and Simulations, 2020, pp.2000093. ⟨10.1002/adts.202000093⟩. ⟨hal-02935332⟩
  • Valentin Diez-Cabanes, Giacomo Prampolini, Antonio Francés-Monerris, Antonio Monari, Mariachiara Pastore. Iron’s Wake: The Performance of Quantum Mechanical-Derived Versus General-Purpose Force Fields Tested on a Luminescent Iron Complex. Molecules, 2020, 25 (13), pp.3084. ⟨10.3390/molecules25133084⟩. ⟨hal-03426522⟩
  • Claude Millot. Atomic and Molecular Physics. A Primer . By Luciano Colombo. IOP Science, 2019. Ebook, pp. 219. ISBN 978-0-7503-2260-7.. Acta Crystallographica Section A : Foundations and Advances [2014-..], 2020, pp.554-555. ⟨10.1107/S205327332000652X⟩. ⟨hal-03218494⟩
  • Niloufar Abtahi, Lila Bouzar, Nadia Saidi-Amroun, Martin Michael Müller. Flexoelectric fluid membrane vesicles in spherical confinement. EPL - Europhysics Letters, 2020, 131 (1), pp.18001. ⟨10.1209/0295-5075/131/18001⟩. ⟨hal-02985687⟩
  • Alessandro Genoni, Piero Macchi. Quantum Crystallography in the Last Decade: Developments and Outlooks. Crystals, 2020, 10 (6), pp.473. ⟨10.3390/cryst10060473⟩. ⟨hal-02794930⟩
  • Solmar Varela, Iskra Zambrano, Bertrand Berche, Vladimiro Mujica, Ernesto Medina. Spin-orbit interaction and spin selectivity for tunneling electron transfer in DNA. Physical Review B, 2020, 101 (24), ⟨10.1103/PhysRevB.101.241410⟩. ⟨hal-03331108⟩
  • Jean-Yves Fortin. Charge Oscillations in a Simple Model of Interacting Magnetic Orbits. Journal of Experimental and Theoretical Physics (JETP) / Zhurnal Eksperimental'noi i Teoreticheskoi Fiziki, 2020, 130 (6), pp.886-894. ⟨10.1134/S1063776120050143⟩. ⟨hal-03603508⟩
  • Roberto Dovesi, Fabien Pascale, Bartolomeo Civalleri, Klaus Doll, Nicholas Harrison, et al.. The CRYSTAL code, 1976–2020 and beyond, a long story. Journal of Chemical Physics, 2020, 152 (20), pp.204111. ⟨10.1063/5.0004892⟩. ⟨hal-02635009⟩
  • Arnaud Leclerc, Georges Jolicard. Calculating eigenvalues and eigenvectors of parameter-dependent hamiltonians using an adaptative wave operator method. Journal of Chemical Physics, 2020, 152 (20), pp.204107. ⟨10.1063/5.0008947⟩. ⟨hal-02636974⟩
  • Chitrak Gupta, Umesh Khaniya, Chun Kit Chan, Francois Dehez, Mrinal Shekhar, et al.. Charge Transfer and Chemo-Mechanical Coupling in Respiratory Complex I. Journal of the American Chemical Society, 2020, 142 (20), pp.9220-9230. ⟨10.1021/jacs.9b13450⟩. ⟨hal-03102028⟩
  • Timur Burganov, Sergey Katsyuba, Liliya Islamova, Guzel Fazleeva, Sirina Sharipova, et al.. Characterization of Conjugation Effects in the Series of Quinoxaline-2-ones by Means of Vibrational Raman Spectroscopy. Journal of Physical Chemistry A, 2020, 124 (19), pp.3865-3875. ⟨10.1021/acs.jpca.0c01838⟩. ⟨hal-02912973⟩
  • Sarah Komaty, Ayoub Daouli, Michael Badawi, Clément Anfray, Moussa Zaarour, et al.. Incorporation of trivalent cations in NaX zeolite nanocrystals for the adsorption of O 2 in the presence of CO 2. Physical Chemistry Chemical Physics, 2020, 22 (18), pp.9934-9942. ⟨10.1039/D0CP00111B⟩. ⟨hal-03027929⟩
  • Giovanni Macetti, Erna Wieduwilt, Xavier Assfeld, Alessandro Genoni. Localized Molecular Orbital-Based Embedding Scheme for Correlated Methods. Journal of Chemical Theory and Computation, 2020, ⟨10.1021/acs.jctc.0c00084⟩. ⟨hal-02592279⟩
  • Márcio Cunha, Jonas Lima, Fernando Moraes, Sébastien Fumeron, Bertrand Berche. Spin current generation and control in carbon nanotubes by combining rotation and magnetic field. Journal of Physics: Condensed Matter, 2020, 32 (18), pp.185301. ⟨10.1088/1361-648X/ab6f8a⟩. ⟨hal-03331111⟩
  • Bertrand Berche, Sébastien Fumeron, Fernando Moraes. On the energy of topological defect lattices. Condensed Matter Physics, 2020, 23 (2), pp.23701. ⟨10.5488/CMP.23.23701⟩. ⟨hal-03331121⟩
  • Dietrich Haase, Jörn Manz, Jean Christophe Tremblay. Attosecond Charge Migration Can Break Electron Symmetry While Conserving Nuclear Symmetry. Journal of Physical Chemistry A, 2020, 124 (17), pp.3329-3334. ⟨10.1021/acs.jpca.0c00404⟩. ⟨hal-03331356⟩
  • Camille Cuveillier, Julie Delaroche, Maxime Seggio, Sylvie Gory-Fauré, Christophe Bosc, et al.. MAP6 is an intraluminal protein that induces neuronal microtubules to coil. Science Advances , 2020, 6 (14), pp.eaaz4344. ⟨10.1126/sciadv.aaz4344⟩. ⟨hal-02561773⟩
  • Manuel F Ruiz-Lopez, Manuel Alcamí. Foreword to the special issue on the “Electronic structure: principles and applications (ESPA 2018)” conference. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2020, 139 (4), ⟨10.1007/s00214-020-02600-4⟩. ⟨hal-02871335⟩
  • Davide Franchini, Alessandra Forni, Alessandro Genoni, Stefano Pieraccini, Enrico Gandini, et al.. The Origin of the σ‐Hole in Halogen Atoms: a Valence Bond Perspective. ChemistryOpen, 2020, 9 (4), pp.445-450. ⟨10.1002/open.202000062⟩. ⟨hal-02534934⟩
  • H. Jabraoui, S. Ouaskit, Jacques Richard, J.-L. Garden. Determination of the entropy production during glass transition: theory and experiment. Journal of Non-Crystalline Solids, 2020, 533, pp.119907. ⟨10.1016/j.jnoncrysol.2020.119907⟩. ⟨hal-02184448v2⟩
  • Peiman Brouki Milan, Sara Khamseh, Payam Zarrintaj, Bahram Ramezanzadeh, Michael Badawi, et al.. Copper-enriched diamond-like carbon coatings promote regeneration at the bone–implant interface. Heliyon, 2020, 6 (4), pp.e03798. ⟨10.1016/j.heliyon.2020.e03798⟩. ⟨hal-02554354⟩
  • Sebastian Mai, Maximilian Menger, Marco Marazzi, Dario Stolba, Antonio Monari, et al.. Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO)$$_3$$3(Dmp)(His124)(Trp122)]$$^+$$+ in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2020, 139 (3), ⟨10.1007/s00214-020-2555-6⟩. ⟨hal-02510660⟩
  • M.Z. Saidi, A. Pasc, C. El Moujahid, N. Canilho, M. Badawi, et al.. Improved tribological properties, thermal and colloidal stability of poly-α-olefins based lubricants with hydrophobic MoS2 submicron additives. Journal of Colloid and Interface Science, 2020, 562, pp.91-101. ⟨10.1016/j.jcis.2019.12.007⟩. ⟨hal-02560228⟩
  • Alessandro Genoni. On the use of the Obara–Saika recurrence relations for the calculation of structure factors in quantum crystallography. Acta Crystallographica Section A : Foundations and Advances [2014-..], 2020, 76 (2), pp.172-179. ⟨10.1107/S205327332000042X⟩. ⟨hal-02488687⟩
  • Daniele Maiolo, Andrea Pizzi, Alessandro Gori, Lara Gazzera, Nicola Demitri, et al.. Halogenation of the N ‐Terminus Tyrosine 10 Promotes Supramolecular Stabilization of the Amyloid‐β Sequence 7–12. ChemistryOpen, 2020, 9 (2), pp.253-260. ⟨10.1002/open.201900350⟩. ⟨hal-02492476⟩
  • Ibrahim Khalil, Karine Thomas, Hicham Jabraoui, Philippe Bazin, Françoise Maugé. Selective elimination of phenol from hydrocarbons by zeolites and silica-based adsorbents—Impact of the textural and acidic properties. Journal of Hazardous Materials, 2020, 384, pp.121397. ⟨10.1016/j.jhazmat.2019.121397⟩. ⟨hal-02345827⟩
  • Francesco Silvio Gentile, Alessandro Difalco, Fabien Pascale, Simone Salustro, William Mackrodt, et al.. The spectroscopic characterization of interstitial oxygen in bulk silicon: A quantum mechanical simulation. Journal of Chemical Physics, 2020, 152 (5), pp.054502. ⟨10.1063/1.5139564⟩. ⟨hal-03424382⟩
  • Mohd Ishtiyak, Gopabandhu Panigrahi, Subhendu Jana, Jai Prakash, Adel Mesbah, et al.. Modulated Linear Tellurium Chains in Ba 3 ScTe 5 : Synthesis, Crystal Structure, Optical and Resistivity Studies, and Electronic Structure. Inorganic Chemistry, 2020, 59 (4), pp.2434-2442. ⟨10.1021/acs.inorgchem.9b03319⟩. ⟨hal-03005937⟩
  • Jean-Michel Escoffre, Pablo Campomanes, Mounir Tarek, Ayache Bouakaz. New insights on the role of ROS in the mechanisms of sonoporation-mediated gene delivery. Ultrasonics Sonochemistry, 2020, 64, pp.104998. ⟨10.1016/j.ultsonch.2020.104998⟩. ⟨inserm-02488866⟩
  • Chen Gao, Alessandro Genoni, Song Gao, Shangda Jiang, Alessandro Soncini, et al.. Observation of the asphericity of 4f-electron density and its relation to the magnetic anisotropy axis in single-molecule magnets. Nature Chemistry, 2020, 12 (2), pp.213-219. ⟨10.1038/s41557-019-0387-6⟩. ⟨hal-02488685⟩
  • Michelle Ernst, Alessandro Genoni, Piero Macchi. Analysis of crystal field effects and interactions using X-ray restrained ELMOs. Journal of Molecular Structure, 2020, pp.127975. ⟨10.1016/j.molstruc.2020.127975⟩. ⟨hal-02495246⟩
  • Pierre Wendenbaum, Bruno Taketani, Endre Kajari, Giovanna Morigi, Dragi Karevski. Dynamics of entanglement creation between two spins coupled to a chain. The European Physical Journal Plus, 2020, 135 (2), ⟨10.1140/epjp/s13360-020-00225-x⟩. ⟨hal-03325906⟩
  • Erna K. Wieduwilt, Giovanni Macetti, Lorraine Malaspina, Dylan Jayatilaka, Simon Grabowsky, et al.. Post-Hartree-Fock methods for Hirshfeld atom refinement: are they necessary? Investigation of a strongly hydrogen-bonded molecular crystal. Journal of Molecular Structure, 2020, pp.127934. ⟨10.1016/j.molstruc.2020.127934⟩. ⟨hal-02488688⟩
  • Panpan Hou, Po Wei Kang, Audrey Deyawe Kongmeneck, Nien-Du Yang, Yongfeng Liu, et al.. Two-stage electro-mechanical coupling of a KV channel in voltage-dependent activation. Nature Communications, 2020, 11, ⟨10.1038/s41467-020-14406-w⟩. ⟨hal-03089983⟩
  • Zeynep Pinar Haslak, Sesil Agopcan Cinar, Sevgi Sarigul Ozbek, Gérald Monard, Ilknur Dogan, et al.. Elucidation of the atroposelectivity in the synthesis of axially chiral thiohydantoin derivatives. Organic & Biomolecular Chemistry, 2020, 18, pp.2233 - 2241. ⟨10.1039/c9ob02556a⟩. ⟨hal-03259112⟩
  • Sebastian Sobottka, Maite Nössler, Andrew Ostericher, Gunter Hermann, Noah Subat, et al.. Tuning Pt II ‐Based Donor–Acceptor Systems through Ligand Design: Effects on Frontier Orbitals, Redox Potentials, UV/Vis/NIR Absorptions, Electrochromism, and Photocatalysis. Chemistry - A European Journal, 2020, 26 (6), pp.1314-1327. ⟨10.1002/chem.201903700⟩. ⟨hal-03331364⟩
  • Loïc Turban. Random sequential adsorption of k -mers on the fully-connected lattice: probability distributions of the covering time and extreme value statistics. Journal of Physics A: Mathematical and Theoretical, 2020, 53 (3), pp.035001. ⟨10.1088/1751-8121/ab59f5⟩. ⟨hal-02431015⟩
  • Oğuzhan Kucur, Haydar Taylan Turan, Antonio Monari, Viktorya Aviyente. Computational Study of Photo-oxidative Degradation Mechanisms of Boron-Containing Oligothiophenes. Journal of Physical Chemistry A, 2020, 124 (7), pp.1390-1398. ⟨10.1021/acs.jpca.9b07858⟩. ⟨hal-02912965⟩
  • Malte Henkel, Michal Dariusz Kuczynski, Stoimen Stoimenov. Boundedness of meta-conformal two-point functions in one and two spatial dimensions. J.Phys.A, 2020, 53 (47), pp.475001. ⟨10.1088/1751-8121/abb9ef⟩. ⟨hal-02885681⟩
  • Marco Marazzi, Antonio Francés-Monerris, Maxime Mourer, Andreea Pasc, Antonio Monari. Trans-to-cis photoisomerization of cyclocurcumin in different environments rationalized by computational photochemistry. Physical Chemistry Chemical Physics, 2020, 22, pp.4749-4757. ⟨10.1039/c9cp06565b⟩. ⟨hal-02476342⟩
  • Lotfi Sellaoui, Huabin Wang, Michael Badawi, Adrián Bonilla-Petriciolet, Zhuqi Chen. Synergistic Adsorption of Pb2+ and CrO42- on an Engineered Biochar Highlighted by Statistical Physical Modeling. Journal of Molecular Liquids, 2020, 312, pp.113483. ⟨10.1016/j.molliq.2020.113483⟩. ⟨hal-03603468⟩
  • Tomáš Bučko, Monika Gešvandtnerová, Dario Rocca. Ab Initio Calculations of Free Energy of Activation at Multiple Electronic Structure Levels Made Affordable: An Effective Combination of Perturbation Theory and Machine Learning. Journal of Chemical Theory and Computation, 2020, 16 (10), pp.6049--6060. ⟨10.1021/acs.jctc.0c00486⟩. ⟨hal-03603261⟩
  • Haochuan Chen, Julio D. C. Maia, Brian K. Radak, David J. Hardy, Wensheng Cai, et al.. Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD. Journal of Chemical Information and Modeling, 2020, 60 (11), pp.5301--5307. ⟨10.1021/acs.jcim.0c00745⟩. ⟨hal-03786788⟩
  • Saber Gueddida, Sébastien Lebègue, Michael Badawi. Assessing the Potential of Amorphous Silica Surfaces for the Removal of Phenol from Biofuel: A Density Functional Theory Investigation. Journal of Physical Chemistry C, 2020, 124 (37), pp.20262--20269. ⟨10.1021/acs.jpcc.0c06581⟩. ⟨hal-03603352⟩
  • Segun Goh, Junhyuk Woo, Jean-Yves Fortin, Mooyoung Choi. Grand canonical description of equilibrium and non-equilibrium systems using spin formalism. Physica A: Statistical Mechanics and its Applications, 2020, 558, pp.124983. ⟨10.1016/j.physa.2020.124983⟩. ⟨hal-02906059⟩
  • Khaled Boukri, Tarik Ouahrani, Michael Badawi, Kamel Demmouche, Ruth Franco, et al.. Disclosing the behavior under hydrostatic pressure of rhombohedral MgIn2Se4 by means of first-principles calculations. Physical Chemistry Chemical Physics, 2020, 22 (38), pp.21909--21918. ⟨10.1039/D0CP02842H⟩. ⟨hal-03603260⟩
  • J. M. Randazzo, G. Turri, P. Bolognesi, J. Mathis, Ugo Lorenzo Ancarani, et al.. Photo-Double-Ionization of Water at 20 eV above Threshold. Physical Review A, 2020, 101 (3), pp.033407. ⟨10.1103/PhysRevA.101.033407⟩. ⟨hal-03603463⟩
  • El Mehdi Ghardi, Hicham Jabraoui, Michael Badawi, Abdellatif Hasnaoui, Said Ouaskit, et al.. Structure\textendashElasticity Relationship of Potassium Silicate Glasses from Brillouin Light Scattering Spectroscopy and Molecular Dynamics Simulations. Journal of Physical Chemistry B, 2020, 124 (41), pp.9216--9223. ⟨10.1021/acs.jpcb.0c05555⟩. ⟨hal-03603348⟩
  • Lotfi Sellaoui, Jawad Ali, Michael Badawi, Adrián Bonilla-Petriciolet, Zhuqi Chen. Understanding the Adsorption Mechanism of Ag+ and Hg2+ on Functionalized Layered Double Hydroxide via Statistical Physics Modeling. Applied Clay Science, 2020, 198, pp.105828. ⟨10.1016/j.clay.2020.105828⟩. ⟨hal-03603471⟩
  • Fatma Dhaouadi, Lotfi Sellaoui, Michael Badawi, Hilda Elizabeth Reynel-Ávila, Didilia Ileana Mendoza-Castillo, et al.. Statistical Physics Interpretation of the Adsorption Mechanism of Pb2+, Cd2+ and Ni2+ on Chicken Feathers. Journal of Molecular Liquids, 2020, 319, pp.114168. ⟨10.1016/j.molliq.2020.114168⟩. ⟨hal-03603273⟩
  • Alvise Bastianello, Jerome Dubail, Jean-Marie Stéphan. Entanglement entropies of inhomogeneous Luttinger liquids. J.Phys.A, 2020, 53 (15), pp.155001. ⟨10.1088/1751-8121/ab7580⟩. ⟨hal-02557787⟩
  • Mathieu Roget, Basile Herzog, Giuseppe Di Molfetta. Quantum control using quantum memory. Scientific Reports, 2020, 10 (1), pp.21354. ⟨10.1038/s41598-020-78455-3⟩. ⟨hal-02966251⟩
  • Myung Hoon Han, Won June Kim, Eok Kyun Lee, Hyungjun Kim, Sébastien Lebègue, et al.. Theoretical study of the microscopic origin of magnetocrystalline anisotropy in Fe16N2 and its alloys: comparison with the other L10 alloys. Journal of Physics: Condensed Matter, 2020, 32 (3), pp.035801. ⟨10.1088/1361-648X/ab422c⟩. ⟨hal-03603425⟩
  • Amira Yazidi, Lotfi Sellaoui, Michael Badawi, Eder C. Lima, Adrián Bonilla-Petriciolet, et al.. Physicochemical Interpretation of the Adsorption of 4-Bromophenol and 4-Chloroaniline on an Activated Carbon. Journal of Environmental Chemical Engineering, 2020, 8 (6), pp.104542. ⟨10.1016/j.jece.2020.104542⟩. ⟨hal-03603492⟩
  • Han Liu, Haohao Fu, Xueguang Shao, Wensheng Cai, Christophe Chipot. Accurate Description of Cation-π Interactions in Proteins with a Nonpolarizable Force Field at No Additional Cost. Journal of Chemical Theory and Computation, 2020, 16 (10), pp.6397--6407. ⟨10.1021/acs.jctc.0c00637⟩. ⟨hal-03786803⟩
  • Paola Ruggiero, Pasquale Calabrese, Benjamin Doyon, Jerome Dubail. Quantum Generalized Hydrodynamics. Physical Review Letters, 2020, 124 (14), pp.140603. ⟨10.1103/PhysRevLett.124.140603⟩. ⟨hal-02371398⟩
  • Ibrahim Khalil, Hicham Jabraoui, Sébastien Lebègue, Won June Kim, Luis-Jacobo Aguilera, et al.. Biofuel purification: Coupling experimental and theoretical investigations for efficient separation of phenol from aromatics by zeolites. Chemical Engineering Journal, 2020, 402, pp.126264. ⟨10.1016/j.cej.2020.126264⟩. ⟨hal-02923398⟩
  • Ted Hullar, Fernanda C. Bononi, Zekun Chen, Danielle Magadia, Oliver Palmer, et al.. Photodecay of Guaiacol Is Faster in Ice, and Even More Rapid on Ice, than in Aqueous Solution. Environmental Science: Processes & Impacts, 2020, 22 (8), pp.1666--1677. ⟨10.1039/D0EM00242A⟩. ⟨hal-03603432⟩
  • Antonio Francés-Monerris, Mauricio Lineros-Rosa, Miguel Angel Miranda, Virginie Lhiaubet-Vallet, Antonio Monari. Photoinduced intersystem crossing in DNA oxidative lesions and epigenetic intermediates. Chemical Communications, 2020, ⟨10.1039/D0CC01132K⟩. ⟨hal-02530483⟩
  • Abderrahmane Semmeq, Michael Badawi, Abdellatif Hasnaoui, Said Ouaskit, Antonio Monari. DNA Nucleobase under Ionizing Radiation: Unexpected Proton Transfer by Thymine Cation in Water Nanodroplets. Chemistry - A European Journal, 2020, 26 (49), pp.11340--11344. ⟨10.1002/chem.202002025⟩. ⟨hal-03603472⟩
  • Amira Yazidi, Lotfi Sellaoui, Michael Badawi, Guilherme Luiz Dotto, Adrián Bonilla-Petriciolet, et al.. Ternary Adsorption of Cobalt, Nickel and Methylene Blue on a Modified Chitin: Phenomenological Modeling and Physical Interpretation of the Adsorption Mechanism. International Journal of Biological Macromolecules, 2020, 158, pp.595--604. ⟨10.1016/j.ijbiomac.2020.05.022⟩. ⟨hal-03603493⟩
  • S A Zaytsev, a S Zaytsev, L U Ancarani, K A Kouzakov. Laser-Assisted Electron Scattering and Ionization Processes in a Quasi-Sturmian-Floquet Approach. Journal of Physics: Conference Series, 2020, 1412 (9), pp.092021. ⟨10.1088/1742-6596/1412/9/092021⟩. ⟨hal-03603496⟩
  • Minho Kim, Won June Kim, Timothy Gould, Eok Kyun Lee, Sébastien Lebègue, et al.. uMBD: A Materials-Ready Dispersion Correction That Uniformly Treats Metallic, Ionic, and van Der Waals Bonding. Journal of the American Chemical Society, 2020, 142 (5), pp.2346--2354. ⟨10.1021/jacs.9b11589⟩. ⟨hal-03603443⟩
  • Lotfi Sellaoui, Zichao Li, Michael Badawi, Guilherme Luiz Dotto, Adrián Bonilla-Petriciolet, et al.. Origin of the Outstanding Performance of Zn Al and Mg Fe Layered Double Hydroxides in the Adsorption of 2-Nitrophenol: A Statistical Physics Assessment. Journal of Molecular Liquids, 2020, 314, pp.113572. ⟨10.1016/j.molliq.2020.113572⟩. ⟨hal-03603467⟩
  • Zichao Li, Lotfi Sellaoui, Saber Gueddida, Guilherme Luiz Dotto, Abdelmottaleb Ben Lamine, et al.. Adsorption of Methylene Blue on Silica Nanoparticles: Modelling Analysis of the Adsorption Mechanism via a Double Layer Model. Journal of Molecular Liquids, 2020, 319, pp.114348. ⟨10.1016/j.molliq.2020.114348⟩. ⟨hal-03603447⟩
  • Koussai Lazaar, Saber Gueddida, Dietrich Foerster, Moncef Said. A theoretical investigation of the effect of fluorination and bromination on the optoelectronic properties of tetrathienophenazine derivatives. Computational Materials Science, 2020, 177, pp.109578. ⟨10.1016/j.commatsci.2020.109578⟩. ⟨hal-02945255⟩
  • Michel Rérat, Philippe D’arco, Valentina Lacivita, Fabien Pascale, Roberto Dovesi. From anisotropy of dielectric tensors to birefringence: a quantum mechanics approach. Rendiconti Lincei. Scienze Fisiche e Naturali, 2020, 31 (3), pp.835-851. ⟨10.1007/s12210-020-00931-9⟩. ⟨hal-02907958⟩
  • Lena Mouawad, Paul-Antoine Hervieux, Claude Dal Cappello, Ziad El Bitar. Ionization of phenol by single electron impact: triple differential cross sections. J.Phys.B, 2020, 53 (2), pp.025202. ⟨10.1088/1361-6455/ab5be6⟩. ⟨hal-02431437⟩
  • A Ammar, A Leclerc, L U Ancarani. Fitting Continuum Wave Functions with Complex Gaussians. Journal of Physics: Conference Series, 2020, 1412 (15), pp.152079. ⟨10.1088/1742-6596/1412/15/152079⟩. ⟨hal-03603251⟩
  • Isabelle Bouchoule, Benjamin Doyon, Jerome Dubail. The effect of atom losses on the distribution of rapidities in the one-dimensional Bose gas. SciPost Physics, 2020, 9 (4), pp.044. ⟨10.21468/SciPostPhys.9.4.044⟩. ⟨hal-02956231⟩
  • J Randazzo, G Turri, P. Bolognesi, H Sugimoto, J Mathis, et al.. Photodouble ionization of water. Journal of Physics: Conference Series, 2020, 1412 (15), pp.152027. ⟨10.1088/1742-6596/1412/15/152027⟩. ⟨hal-03603505⟩
  • Fiorella Lucarini, Jennifer Fize, Adina Morozan, Marco Marazzi, Mirco Natali, et al.. Insights into the mechanism of photosynthetic H 2 evolution catalyzed by a heptacoordinate cobalt complex. Sustainable Energy & Fuels, 2020, 4 (2), pp.589-599. ⟨10.1039/C9SE00434C⟩. ⟨hal-02395794⟩
  • Haohao Fu, Haochuan Chen, Xin'Ao Wang, Hao Chai, Xueguang Shao, et al.. Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape. Journal of Chemical Information and Modeling, 2020, 60 (11), pp.5366--5374. ⟨10.1021/acs.jcim.0c00279⟩. ⟨hal-03786793⟩
  • Gunter Hermann, Vincent Pohl, Gopal Dixit, Jean Christophe Tremblay. Probing Electronic Fluxes via Time-Resolved X-Ray Scattering. Physical Review Letters, 2020, 124 (1), pp.013002. ⟨10.1103/PhysRevLett.124.013002⟩. ⟨hal-03603429⟩
  • Sergey A. Zaytsev, Alexander S. Zaytsev, Lorenzo U. Ancarani, Konstantin A. Kouzakov. On Laser-Modified Rutherford Scattering. Atoms, 2020, 8 (3), pp.40. ⟨10.3390/atoms8030040⟩. ⟨hal-03603498⟩
  • a S Zaytsev, D S Zaytseva, Ugo Lorenzo Ancarani, S A Zaytsev. Using `Dressed' Convoluted Quasi-Sturmian Functions as a Basis for Coulomb Three-Body Continuum Problems. Journal of Physics: Conference Series, 2020, 1412 (15), pp.152028. ⟨10.1088/1742-6596/1412/15/152028⟩. ⟨hal-03603500⟩
  • Ebenezer Kemgang, Hervé Mohrbach, René Messina. Magnetic Dimer at a Surface: Influence of Gravity and External Magnetic Fields. European Physical Journal E: Soft matter and biological physics, 2020, 43 (7), pp.46. ⟨10.1140/epje/i2020-11969-4⟩. ⟨hal-03603439⟩
  • Mauricio Lineros-Rosa, Antonio Francés-Monerris, Antonio Monari, Miguel Angel Miranda, Virginie Lhiaubet-Vallet. Experimental and Theoretical Studies on Thymine Photodimerization Mediated by Oxidatively Generated DNA Lesions and Epigenetic Intermediates. Physical Chemistry Chemical Physics, 2020, 22 (44), pp.25661--25668. ⟨10.1039/D0CP04557H⟩. ⟨hal-03786800⟩
  • Alekos Segalina, Javier Cerezo, Giacomo Prampolini, Fabrizio Santoro, Mariachiara Pastore. Accounting for Vibronic Features through a Mixed Quantum-Classical Scheme: Structure, Dynamics, and Absorption Spectra of a Perylene Diimide Dye in Solution. Journal of Chemical Theory and Computation, 2020, 16 (11), pp.7061-7077. ⟨10.1021/acs.jctc.0c00919⟩. ⟨hal-03035690⟩
  • R El Mir, K Kaja, A Naja, E M Staicu Casagrande, S Houamer, et al.. New Investigation of the Electron-Impact Ionization of the Intermediate Valence State of Ammonia. Journal of Physics B: Atomic, Molecular and Optical Physics, 2020, 54 (1), pp.015201. ⟨10.1088/1361-6455/abc144⟩. ⟨hal-03603334⟩
  • Yi-Chih Lin, Christophe Chipot, Simon Scheuring. Annexin-V Stabilizes Membrane Defects by Inducing Lipid Phase Transition. Nature Communications, 2020, 11 (1), pp.230. ⟨10.1038/s41467-019-14045-w⟩. ⟨hal-03786799⟩
  • S. A. Zaytsev, L. U. Ancarani, A. S. Zaytsev, K. A. Kouzakov. A Parabolic Quasi-Sturmian Approach to Quantum Scattering by a Coulomb-like Potential. The European Physical Journal Plus, 2020, 135 (8), pp.655. ⟨10.1140/epjp/s13360-020-00665-5⟩. ⟨hal-03603499⟩
  • J M Randazzo, L U Ancarani. Bidimensional Sturmian Basis for Bound States and Collision Problems. Journal of Physics: Conference Series, 2020, 1412 (13), pp.132043. ⟨10.1088/1742-6596/1412/13/132043⟩. ⟨hal-03603462⟩
  • Soung-Hun Roh, Mrinal Shekhar, Grigore Pintilie, Christophe Chipot, Stephan Wilkens, et al.. Cryo-EM and MD Infer Water-Mediated Proton Transport and Autoinhibition Mechanisms of V \textsubscripto Complex. Science Advances , 2020, 6 (41), pp.eabb9605. ⟨10.1126/sciadv.abb9605⟩. ⟨hal-03786809⟩
  • Yann Foucaud, Lev Filippov, Inna Filippova, Michael Badawi. The Challenge of Tungsten Skarn Processing by Froth Flotation: A Review. Frontiers in Chemistry, 2020, 8, pp.230. ⟨10.3389/fchem.2020.00230⟩. ⟨hal-03603339⟩
  • Abdallah Ammar, Arnaud Leclerc, Lorenzo Ugo U Ancarani. Fitting continuum wavefunctions with complex Gaussians: Computation of ionization cross sections. Journal of Computational Chemistry, 2020, 41 (27), pp.2365-2377. ⟨10.1002/jcc.26396⟩. ⟨hal-02923576⟩
  • Sébastien Fumeron, Bertrand Berche, Fernando Moraes. Improving student understanding of electrodynamics: the case for differential forms. Am.J.Phys., 2020, 88 (12), pp.1083. ⟨10.1119/10.0001754⟩. ⟨hal-02966263⟩
  • Mario Collura, Andrea de Luca, Pasquale Calabrese, Jerome Dubail. Domain wall melting in the spin-$\frac{1}{2}$ XXZ spin chain: Emergent Luttinger liquid with a fractal quasiparticle charge. Phys.Rev.B, 2020, 102 (18), pp.180409. ⟨10.1103/PhysRevB.102.180409⟩. ⟨hal-03047594⟩
  • Chunhao Guo, Junqing Xu, Dario Rocca, Yuan Ping. Substrate Screening Approach for Quasiparticle Energies of Two-Dimensional Interfaces with Lattice Mismatch. Physical Review B, 2020, 102 (20), pp.205113. ⟨10.1103/PhysRevB.102.205113⟩. ⟨hal-03603355⟩
  • Paul Richter, Malte Henkel, Lucas Böttcher. Aging and Equilibration in Bistable Contagion Dynamics. Physical Review E , 2020, 102 (4), pp.042308. ⟨10.1103/PhysRevE.102.042308⟩. ⟨hal-03603464⟩
  • Saber Gueddida, Michael Badawi, Sébastien Lebègue. Grafting of Iron on Amorphous Silica Surfaces from \emphAb Initio Calculations. Journal of Chemical Physics, 2020, 152 (21), pp.214706. ⟨10.1063/5.0007128⟩. ⟨hal-03603353⟩
  • M. Debbichi, L. Debbichi, S. Lebègue. Tuning the Magnetic and Electronic Properties of Monolayer Chromium Tritelluride through Strain Engineering. Physics Letters A, 2020, 384 (27), pp.126684. ⟨10.1016/j.physleta.2020.126684⟩. ⟨hal-03603269⟩
  • C Granados, E Ali, A Sakaamini, M Harvey, L Ancarani, et al.. Triple Differential Cross Sections for electron impact ionization of methane at intermediate energy. Journal of Physics: Conference Series, 2020, 1412 (15), pp.152086. ⟨10.1088/1742-6596/1412/15/152086⟩. ⟨hal-03603507⟩
  • Minho Kim, Tim Gould, Dario Rocca, Sébastien Lebègue. Establishing the Accuracy of Density Functional Approaches for the Description of Noncovalent Interactions in Biomolecules. Physical Chemistry Chemical Physics, 2020, 22 (38), pp.21685--21695. ⟨10.1039/D0CP04137H⟩. ⟨hal-03603442⟩
  • Shuangli Du, Han Liu, Xueguang Shao, Christophe Chipot, Wensheng Cai. Free-Energy Landscape of Stepwise, Directional Motion in Multiple Molecular Switches. Journal of Physical Chemistry C, 2020, 124 (11), pp.6448--6453. ⟨10.1021/acs.jpcc.9b11872⟩. ⟨hal-03786791⟩
  • Muhamad Sharafee Shamsudin, Syahida Farhan Azha, Lotfi Sellaoui, Michael Badawi, Youssef O. Al-Ghamdi, et al.. Fabrication and Characterization of a Thin Coated Adsorbent for Antibiotic and Analgesic Adsorption: Experimental Investigation and Statistical Physical Modelling. Chemical Engineering Journal, 2020, 401, pp.126007. ⟨10.1016/j.cej.2020.126007⟩. ⟨hal-03603473⟩
  • Henrik Christiansen, Suman Majumder, Malte Henkel, Wolfhard Janke. Aging in the Long-Range Ising Model. Physical Review Letters, 2020, 125 (18), pp.180601. ⟨10.1103/PhysRevLett.125.180601⟩. ⟨hal-03603266⟩
  • Marilia Martins-Costa, Josep Anglada, Joseph Francisco, Manuel Ruiz-Lopez. The Aqueous Surface as an Efficient Transient Stop for the Reactivity of Gaseous NO2 in Liquid Water. Journal of the American Chemical Society, 2020, 142 (50), pp.20937-20941. ⟨10.1021/jacs.0c10364⟩. ⟨hal-03067680⟩
  • Fernanda C. Bononi, Zekun Chen, Dario Rocca, Oliviero Andreussi, Ted Hullar, et al.. Bathochromic Shift in the UV\textendashVisible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations. Journal of the Chemical Society A: Inorganic, Physical, Theoretical, 2020, 124 (44), pp.9288--9298. ⟨10.1021/acs.jpca.0c07038⟩. ⟨hal-03603258⟩
  • Younes Dehmani, Lotfi Sellaoui, Youssef Alghamdi, Juliette Lainé, Michael Badawi, et al.. Kinetic, Thermodynamic and Mechanism Study of the Adsorption of Phenol on Moroccan Clay. Journal of Molecular Liquids, 2020, 312, pp.113383. ⟨10.1016/j.molliq.2020.113383⟩. ⟨hal-03603270⟩
  • Kevin Magra, Mohamed Darari, Edoardo Domenichini, Antonio Francés-Monerris, Cristina Cebrian, et al.. Photophysical Investigation of Iron(II) Complexes Bearing Bidentate Annulated Isomeric Pyridine-NHC Ligands. Journal of Physical Chemistry C, 2020, 124 (34), pp.18379-18389. ⟨10.1021/acs.jpcc.0c03638⟩. ⟨hal-02918450⟩
  • Antoine Carof, Samuele Giannini, Jochen Blumberger. How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics – beyond the hopping/band paradigm. Physical Chemistry Chemical Physics, 2019, 21 (48), pp.26368-26386. ⟨10.1039/C9CP04770K⟩. ⟨hal-03221050⟩
  • Alexander López, Bertrand Berche, John Schliemann, Francisco Mireles, Benjamin Santos. Photoinduced polarization enhancement on biased bilayer graphene in the Landau level regime. Journal of Physics: Condensed Matter, 2019, 31 (49), pp.495703. ⟨10.1088/1361-648X/ab3c3c⟩. ⟨hal-03331124⟩
  • Robert Scholz, Steven Lindner, Ivor Lončarić, Jean Christophe Tremblay, J. Juaristi, et al.. Vibrational response and motion of carbon monoxide on Cu(100) driven by femtosecond laser pulses: Molecular dynamics with electronic friction. Physical Review B, 2019, 100 (24), ⟨10.1103/PhysRevB.100.245431⟩. ⟨hal-03331365⟩
  • Benjamin Oestringer, Juan Bolivar, Jolyon Claridge, Latifah Almanea, Chris Chipot, et al.. Hepatitis C virus sequence divergence preserves p7 viroporin structural and dynamic features. Scientific Reports, 2019, 9 (1), ⟨10.1038/s41598-019-44413-x⟩. ⟨hal-02336342⟩
  • Samuele Giannini, Antoine Carof, Matthew Ellis, Hui Yang, Orestis George Ziogos, et al.. Quantum localization and delocalization of charge carriers in organic semiconducting crystals. Nature Communications, 2019, 10 (1), ⟨10.1038/s41467-019-11775-9⟩. ⟨hal-03221048⟩
  • Alexander Platonenko, Francesco Silvio Gentile, Jefferson Maul, Fabien Pascale, Eugene Kotomin, et al.. Nitrogen interstitial defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties. Materials Today Communications, 2019, 21, pp.100616. ⟨10.1016/j.mtcomm.2019.100616⟩. ⟨hal-03424455⟩
  • Y. Foucaud, Michael Badawi, L.O. Filippov, I. Filippova, S. Lebègue. A review of atomistic simulation methods for surface physical-chemistry phenomena applied to froth flotation. Minerals Engineering, 2019, 143, pp.106020. ⟨10.1016/j.mineng.2019.106020⟩. ⟨hal-03487669⟩
  • Dora Pinto, Craig Fenwick, Christophe Caillat, Chiara Silacci, Serafima Guseva, et al.. Structural Basis for Broad HIV-1 Neutralization by a Novel MPER-Specific Human Broadly Neutralizing Antibody. Cell Host and Microbe, 2019, 26 (5), pp.623-637.e8. ⟨10.2139/ssrn.3416843⟩. ⟨hal-02336304⟩
  • Yann Foucaud, Michael Badawi, Lev Filippov, Odile Barres, Inna Filippova, et al.. Synergistic adsorptions of Na 2 CO 3 and Na 2 SiO 3 on calcium minerals revealed by spectroscopic and ab initio molecular dynamics studies. Chemical Science, 2019, 10 (43), pp.9928-9940. ⟨10.1039/C9SC03366A⟩. ⟨hal-02505652⟩
  • Cécilia Hognon, Simon Garaude, Joanna Timmins, Christophe Chipot, Francois Dehez, et al.. Molecular Basis of DNA Packaging in Bacteria Revealed by All-Atoms Molecular Dynamic Simulations: The case of histone like proteins in Borrelia burgdoferi.. Journal of Physical Chemistry Letters, 2019, ⟨10.1021/acs.jpclett.9b02978⟩. ⟨hal-02352618⟩
  • Jai Prakash, Adel Mesbah, Sébastien Lebègue, James Ibers. Synthesis, crystal structure, and electronic structure of Ba2GeTe3(Te2). Solid State Sciences, 2019, 97, pp.105974. ⟨10.1016/j.solidstatesciences.2019.105974⟩. ⟨hal-02349644⟩
  • Timur Burganov, Sergey Katsyuba, Liliya Islamova, Guzyal Fazleeva, Sirina Sharipova, et al.. To what extent are the photophysical properties of quinoxaline- and quinoxalinone-based chromophores predictable?. Dyes and Pigments, 2019, 170, pp.107580. ⟨10.1016/j.dyepig.2019.107580⟩. ⟨hal-02184501⟩
  • Abhishek Singharoy, Christopher Maffeo, Karelia Delgado-Magnero, David J.K. Swainsbury, Melih Sener, et al.. Atoms to Phenotypes: Molecular Design Principles of Cellular Energy Metabolism. Cell, 2019, 179 (5), pp.1098-1111.e23. ⟨10.1016/j.cell.2019.10.021⟩. ⟨hal-03654982⟩
  • Youssef Berro, Saber Gueddida, Sébastien Lebègue, Andreea Pasc, Nadia Canilho, et al.. Atomistic description of phenol, CO and H2O adsorption over crystalline and amorphous silica surfaces for hydrodeoxygenation applications. Applied Surface Science, 2019, 494, pp.721-730. ⟨10.1016/j.apsusc.2019.07.216⟩. ⟨hal-02560240⟩
  • Alexandre Faribault, Houda Koussir, Mohamed Houssein Mohamed. Read-Green points and level crossings in XXZ central spin models and p x + i p y topological superconductors. Physical Review B, 2019, 100 (20), ⟨10.1103/PhysRevB.100.205420⟩. ⟨hal-03230589⟩
  • Alessandro Genoni, Giovanni Macetti, Davide Franchini, Stefano Pieraccini, Maurizio Sironi. X-ray constrained spin-coupled technique: theoretical details and further assessment of the method. Acta Crystallographica Section A : Foundations and Advances [2014-..], 2019, 75 (6), pp.778-797. ⟨10.1107/S2053273319011021⟩. ⟨hal-02324008⟩
  • Pascale Friant-Michel, Jean-François Wax, Nadège Meyer, Hong Xu, Claude Millot. Translational and Rotational Diffusion in Liquid Water at Very High Pressure: A Simulation Study. Journal of Physical Chemistry B, 2019, 123 (47), pp.10025-10035. ⟨10.1021/acs.jpcb.9b06884⟩. ⟨hal-02921734⟩
  • Won June Kim, Sarah Xing, Geoffroy Kremer, Muriel Sicot, Bertrand Kierren, et al.. Electronic Structure of Heavy Halogen Atoms Adsorbed on the Cu(111) Surface: A Combined ARPES and First Principles Calculations Study. Journal of Physical Chemistry C, 2019, 123 (43), pp.26309-26314. ⟨10.1021/acs.jpcc.9b07057⟩. ⟨hal-02345890⟩
  • T. Ayadi, L. Debbichi, M. Badawi, M. Said, H. Kim, et al.. An ab initio study of the ferroelectric In2Se3/graphene heterostructure. Physica E: Low-dimensional Systems and Nanostructures, 2019, 114, pp.113582 -. ⟨10.1016/j.physe.2019.113582⟩. ⟨hal-03484605⟩
  • Marco Marazzi, Hugo Gattuso, Angelo Giussani, Zhang Hong, Miriam Navarrete-Miguel, et al.. Induced Night-Vision by Singlet-Oxygen-Mediated Activation of Rhodopsin. Journal of Physical Chemistry Letters, 2019, ⟨10.1021/acs.jpclett.9b02911⟩. ⟨hal-02334747⟩
  • Lorraine Malaspina, Erna K. Wieduwilt, Justin Bergmann, Florian Kleemiss, Benjamin Meyer, et al.. Fast and Accurate Quantum Crystallography: from Small to Large, from Light to Heavy. Journal of Physical Chemistry Letters, 2019, 10 (22), pp.6973-6982. ⟨10.1021/acs.jpclett.9b02646⟩. ⟨hal-02324019⟩
  • Antonio Francés-Monerris, Iñaki Tuñón, Antonio Monari. Hypoxia-Selective Dissociation Mechanism of a Nitroimidazole Nucleoside in a DNA Environment. Journal of Physical Chemistry Letters, 2019, ⟨10.1021/acs.jpclett.9b02760⟩. ⟨hal-02316118⟩
  • Alessio Terenzi, Hugo Gattuso, Angelo Spinello, Berhnard K. Keppler, Christophe Chipot, et al.. Targeting G-quadruplexes with Organic Dyes: Chelerythrine–DNA Binding Elucidated by Combining Molecular Modeling and Optical Spectroscopy. Antioxidants , 2019, 8 (472), ⟨10.3390/antiox8100472⟩. ⟨hal-02311525⟩
  • Vahideh Akbari, Farhood Najafi, Henri Vahabi, Maryam Jouyandeh, Michaël Badawi, et al.. Surface chemistry of halloysite nanotubes controls the curability of low filled epoxy nanocomposites. Progress in Organic Coatings, 2019, 135, pp.555-564. ⟨10.1016/j.porgcoat.2019.06.009⟩. ⟨hal-02189828⟩
  • Manuel Ruiz-Lopez, Marilia Martins-Costa, Josep Anglada, Joseph Francisco. A New Mechanism of Acid Rain Generation from HOSO at the Air–Water Interface. Journal of the American Chemical Society, 2019, 141 (42), pp.16564-16568. ⟨10.1021/jacs.9b07912⟩. ⟨hal-02354200⟩
  • David Arias-Olivares, Erna K. Wieduwilt, Julia Contreras-García, Alessandro Genoni. NCI-ELMO: A New Method To Quickly and Accurately Detect Noncovalent Interactions in Biosystems. Journal of Chemical Theory and Computation, 2019, ⟨10.1021/acs.jctc.9b00658⟩. ⟨hal-02324015⟩
  • Alexander Platonenko, Francesco Silvio Gentile, Fabien Pascale, Anna Maria Ferrari, Maddalena D’amore, et al.. Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties. Physical Chemistry Chemical Physics, 2019, 21 (37), pp.20939-20950. ⟨10.1039/c9cp03185e⟩. ⟨hal-03424456⟩
  • Marilia Martins‐costa, Josep Anglada, Joseph Francisco, Manuel Ruiz-Lopez. Theoretical Investigation of the Photoexcited NO2 + H2O reaction at the Air-Water Interface and Its Atmospheric Implications. Chemistry - A European Journal, 2019, 25 (61), pp.13899-13904. ⟨10.1002/chem.201902769⟩. ⟨hal-02354554⟩
  • Tarek Trabelsi, Josep Anglada, Manuel Ruiz-Lopez, Joseph Francisco. Photochemistry of HOSO radical in the gas phase. Journal of Chemical Physics, 2019, 151 (11), pp.111103. ⟨10.1063/1.5119704⟩. ⟨hal-02354230⟩
  • Giovanni Macetti, Alessandro Genoni. Quantum Mechanics/Extremely Localized Molecular Orbital Method: A Fully Quantum Mechanical Embedding Approach for Macromolecules. Journal of Physical Chemistry A, 2019, ⟨10.1021/acs.jpca.9b08882⟩. ⟨hal-02324013⟩
  • Jan Felix, Katharina Weinhäupl, Christophe Chipot, François Dehez, Audrey Hessel, et al.. Mechanism of the allosteric activation of the ClpP protease machinery by substrates and active-site inhibitors. Science Advances , 2019, 5 (9), pp.eaaw3818. ⟨10.1126/sciadv.aaw3818⟩. ⟨hal-02279022⟩
  • Christophe Chatelain. Improved Matrix Product Operator Renormalization Group: application to the N-color random Ashkin-Teller chain. Journal of Statistical Mechanics: Theory and Experiment, 2019, pp.093301. ⟨10.1088/1742-5468/ab3785⟩. ⟨hal-01844898v2⟩
  • Hong Zhang, Xueguang Shao, Francois Dehez, Wensheng Cai, Christophe Chipot. Modulation of membrane permeability by carbon dioxide. Journal of Computational Chemistry, 2019, 41, pp.421 - 426. ⟨10.1002/jcc.26063⟩. ⟨hal-02335147⟩
  • Vincent Pohl, Lukas Eugen Marsoner Steinkasserer, Jean Christophe Tremblay. Imaging Time-Dependent Electronic Currents through a Graphene-Based Nanojunction. Journal of Physical Chemistry Letters, 2019, pp.5387-5394. ⟨10.1021/acs.jpclett.9b01732⟩. ⟨hal-02283351⟩
  • Jessica van Wonderen, Christopher Hall, Xiuyun Jiang, Katrin Adamczyk, Antoine Carof, et al.. Ultrafast Light-Driven Electron Transfer in a Ru(II)tris(bipyridine)-Labeled Multiheme Cytochrome. Journal of the American Chemical Society, 2019, 141 (38), pp.15190-15200. ⟨10.1021/jacs.9b06858⟩. ⟨hal-03221047⟩
  • Cécilia Hognon, Adrien Gebus, Giampaolo Barone, Antonio Monari. Human DNA Telomeres in Presence of Oxidative Lesions: The Crucial Role of Electrostatic Interactions on the Stability of Guanine Quadruplexes. Antioxidants , 2019, ⟨10.3390/antiox8090337⟩. ⟨hal-02269375⟩
  • J. Salazar, M. Badawi, B. Radola, M. Macaud, J. Simon. Quantum Effects on the Diffusivity of Hydrogen Isotopes in Zeolites. Journal of Physical Chemistry C, 2019, 123 (38), pp.23455-23463. ⟨10.1021/acs.jpcc.9b05090⟩. ⟨hal-02368635⟩
  • H. Jabraoui, E.P. Hessou, S. Chibani, L. Cantrel, S. Lebègue, et al.. Adsorption of volatile organic and iodine compounds over silver-exchanged mordenites A comparative periodic DFT study for several silver loadings. Applied Surface Science, 2019, 485, pp.56-63. ⟨10.1016/j.apsusc.2019.03.282⟩. ⟨hal-02524803⟩
  • Abderrahamane Semmeq, Antonio Monari, Michael Badawi, Said Ouaskit. Ab initio study of the stepwise vs concerted fragmentation pathways in microhydrated thymine radical cations. Chemistry - A European Journal, 2019, ⟨10.1002/chem.201902462⟩. ⟨hal-02263158⟩
  • Cécilia Hognon, Vanessa Besancenot, Arnaud Gruez, Stéphanie Grandemange, Antonio Monari. Cooperative effects of cytosine methylation on DNA structure and dynamics. Journal of Physical Chemistry B, 2019, 123 (34), pp.7365-7371. ⟨10.1021/acs.jpcb.9b05835⟩. ⟨hal-02227499⟩
  • Chitrak Gupta, Umesh Khaniya, Chun Kit Chan, Francois Dehez, Mrinal Shekhar, et al.. Charge Transfer and Chemo-Mechanical Coupling in Respiratory Complex I. SSRN : Social Science Research Network, 2019, ⟨10.2139/ssrn.3429155⟩. ⟨hal-02335156⟩
  • Jemal Guven, Martin Michael Müller, Pablo Vázquez-Montejo. Isometric bending requires local constraints on free edges. Mathematics and Mechanics of Solids, 2019, pp.108128651986500. ⟨10.1177/1081286519865003⟩. ⟨hal-02282545⟩
  • Syrine Daoudi, Abderrahmane Semmeq, Michael Badawi, Xavier Assfeld, Youssef Arfaoui, et al.. Electronic structure and optical properties of isolated and TiO 2 ‐grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD‐DFT. Journal of Computational Chemistry, 2019, 40 (29), pp.2530-2538. ⟨10.1002/jcc.26027⟩. ⟨hal-02395781⟩
  • Stefano Caramori, Marina Freitag, Mariachiara Pastore. Editorial: Photoactive Interfaces for Solar Energy Conversion. Frontiers in Chemistry, 2019, 7 (9), pp.666-683. ⟨10.3389/fchem.2019.00492⟩. ⟨hal-02395798⟩
  • Elisa Pieri, Vincent Ledentu, Michael Sahlin, François Dehez, Massimo Olivucci, et al.. CpHMD-Then-QM/MM Identification of the Amino Acids Responsible for the Anabaena Sensory Rhodopsin pH-Dependent Electronic Absorption Spectrum. Journal of Chemical Theory and Computation, 2019, 15 (8), pp.4535-4546. ⟨10.1021/acs.jctc.9b00221⟩. ⟨hal-02171700⟩
  • Timothé Vucko, Nicolas Pétry, François Dehez, Alexandrine Lambert, Antonio Monari, et al.. C-glyco“RGD” as αIIbβ3 and αvβ integrin ligands for imaging applications: synthesis, in vitro evaluation and molecular modeling. Bioorganic and Medicinal Chemistry, 2019, 27 (18), pp.4101-4109. ⟨10.1016/j.bmc.2019.07.039⟩. ⟨hal-02195019⟩
  • Antonio Francés-Monerris, Philippe Gros, Mariachiara Pastore, Xavier Assfeld, Antonio Monari. Photophysical properties of bichromophoric Fe(II) complexes bearing an aromatic electron acceptor. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2019, 138 (86), pp.138:86. ⟨10.1007/s00214-019-2471-9⟩. ⟨hal-03445134⟩
  • Walid Harb, Francesca Ingrosso, Manuel Ruiz-Lopez. Molecular insights into the carbon dioxide–carboxylate anion interactions and implications for carbon capture. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2019, 138 (7), ⟨10.1007/s00214-019-2472-8⟩. ⟨hal-02184557⟩
  • Reinhard Maurer, Christoph Freysoldt, Anthony Reilly, Jan Gerit Brandenburg, Oliver Hofmann, et al.. Advances in Density-Functional Calculations for Materials Modeling. Annual Review of Materials Research, 2019, 49 (1), pp.1-30. ⟨10.1146/annurev-matsci-070218-010143⟩. ⟨hal-03603725⟩
  • Ariste Bolivard Voufack, Iurii Kibalin, Zeyin Yan, Nicolas Claiser, Saber Gueddida, et al.. Spin resolved electron density study of YTiO 3 in its ferromagnetic phase: signature of orbital ordering. International Union of Crystallography journal, 2019, pp.884-894. ⟨10.1107/S2052252519009230⟩. ⟨hal-02358762⟩
  • Carlos Bistafa, Yukichi Kitamura, Marilia Martins-Costa, Masataka Nagaoka, Manuel Ruiz-Lopez. Vibrational Spectroscopy in Solution through Perturbative ab Initio Molecular Dynamics Simulations. Journal of Chemical Theory and Computation, 2019, 15 (8), pp.4615-4622. ⟨10.1021/acs.jctc.9b00362⟩. ⟨hal-02267772⟩
  • Marie-Eve Chagot, Raphael dos Santos Morais, Sana Dermouche, Dorian Lefebvre, Xavier Manival, et al.. Binding properties of the quaternary assembly protein SPAG1. Biochemical Journal, 2019, 476 (11), pp.1679-1694. ⟨10.1042/BCJ20190198⟩. ⟨hal-02140524⟩
  • J. Zhong, M. Kumar, J. Anglada, M. Martins-Costa, Manuel Ruiz-Lopez, et al.. Atmospheric Spectroscopy and Photochemistry at Environmental Water Interfaces. Annual Review of Physical Chemistry, 2019, 70 (1), pp.45-69. ⟨10.1146/annurev-physchem-042018-052311⟩. ⟨hal-02267771⟩
  • Timur Burganov, Antonio Monari, Sergey Katsyuba, Vakhid Mamedov, Nataliya Zhukova, et al.. 2,3-(Dibenzimidazol-2-yl)quinoxalines: Unexpected Dynamical Effect on Steady-State Electronic Absorption Spectra. Journal of Physical Chemistry B, 2019, 123 (26), pp.5514-5523. ⟨10.1021/acs.jpcb.9b00974⟩. ⟨hal-02184522⟩
  • Giacomo Prampolini, Francesca Ingrosso, Javier Cerezo, Alessandro Iagatti, Paolo Foggi, et al.. Short- and Long-Range Solvation Effects on the Transient UV–Vis Absorption Spectra of a Ru(II)–Polypyridine Complex Disentangled by Nonequilibrium Molecular Dynamics. Journal of Physical Chemistry Letters, 2019, 10 (11), pp.2885-2891. ⟨10.1021/acs.jpclett.9b00944⟩. ⟨hal-03445148⟩
  • V. Glushkov, Xavier Assfeld. On the orthogonality of states with approximate wavefunctions. Journal of Molecular Modeling, 2019, 25 (6), ⟨10.1007/s00894-019-4019-2⟩. ⟨hal-02185058⟩
  • Vincenzo Alba, Jerome Dubail, Marko Medenjak. Operator Entanglement in Interacting Integrable Quantum Systems: The Case of the Rule 54 Chain. Physical Review Letters, 2019, 122 (25), ⟨10.1103/PhysRevLett.122.250603⟩. ⟨hal-02184288⟩
  • Benjamin Ourri, Jean-Patrick Francoïa, Gerald Monard, Jean-Christophe Gris, Julien Leclaire, et al.. Dendrigraft of Poly- l -lysine as a Promising Candidate To Reverse Heparin-based Anticoagulants in Clinical Settings. ACS Medicinal Chemistry Letters, 2019, 10 (6), pp.917-922. ⟨10.1021/acsmedchemlett.9b00090⟩. ⟨hal-02188219⟩
  • Josep Anglada, Marilia Martins-Costa, Josep Francisco, Manuel Ruiz-Lopez. Triplet state promoted reaction of SO 2 with H 2 O by competition between proton coupled electron transfer (pcet) and hydrogen atom transfer (hat) processes. Physical Chemistry Chemical Physics, 2019, 21 (19), pp.9779-9784. ⟨10.1039/c9cp01105f⟩. ⟨hal-02267767⟩
  • T. Serwatka, Jean Christophe Tremblay. Stochastic wave packet approach to nonadiabatic scattering of diatomic molecules from metals. Journal of Chemical Physics, 2019, 150 (18), pp.184105. ⟨10.1063/1.5092698⟩. ⟨hal-02267345⟩
  • Roberto Dovesi, Francesco Silvio Gentile, Anna Maria Ferrari, Fabien Pascale, Simone Salustro, et al.. On the Models for the Investigation of Charged Defects in Solids: The Case of the VN – Defect in Diamond. Journal of Physical Chemistry A, 2019, 123 (22), pp.4806-4815. ⟨10.1021/acs.jpca.9b03233⟩. ⟨hal-02185400⟩
  • Antonio Francés‐monerris, Philippe Gros, Xavier Assfeld, Antonio Monari, Mariachiara Pastore. Toward Luminescent Iron Complexes: Unravelling the Photophysics by Computing Potential Energy Surfaces. ChemPhotoChem, 2019, 3 (9), pp.666-683. ⟨10.1002/cptc.201900100⟩. ⟨hal-03445128⟩
  • Tadej Kotnik, Lea Rems, Mounir Tarek, Damijan Miklavčič. Membrane Electroporation and Electropermeabilization: Mechanisms and Models. Annual Review of Biophysics and Biomolecular Structure, 2019, 48 (1), pp.63-91. ⟨10.1146/annurev-biophys-052118-115451⟩. ⟨hal-02275571⟩
  • Subhendu Jana, Mohd Ishtiyak, Adel Mesbah, Sébastien Lebègue, Jai Prakash, et al.. Synthesis and Characterization of Ba 2 Ag 2 Se 2 (Se 2 ). Inorganic Chemistry, 2019, 58 (12), pp.7837-7844. ⟨10.1021/acs.inorgchem.9b00506⟩. ⟨hal-02360061⟩
  • Philippe Scheid, Grégory Malinowski, Stéphane Mangin, Sébastien Lebègue. Ab initio study of electronic temperature effects on magnetic materials properties. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2019, 99 (17), ⟨10.1103/PhysRevB.99.174415⟩. ⟨hal-02185986⟩
  • Timur Burganov, Sergey Katsyuba, Almaz Zagidullin, Elena Oshchepkova, Vasily Miluykov, et al.. Theoretical study of the excited state properties of luminescent phospholes. Dyes and Pigments, 2019, 164, pp.363-371. ⟨10.1016/j.dyepig.2019.01.040⟩. ⟨hal-02184528⟩
  • Etienne Paul Hessou, Miguel Ponce-Vargas, Jean-Baptiste Mensah, Frederik Tielens, Juan Carlos Santos, et al.. Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study. Nanomaterials, 2019, 9 (5), pp.715. ⟨10.3390/nano9050715⟩. ⟨hal-02429391⟩
  • Davide Franchini, Alessandro Genoni, Federico Dapiaggi, Stefano Pieraccini, Maurizio Sironi. A valence bond description of the bromine halogen bond. International Journal of Quantum Chemistry, 2019, 119 (15), pp.e25946. ⟨10.1002/qua.25946⟩. ⟨hal-02196495⟩
  • Kevin Magra, Edoardo Domenichini, Antonio Francés-Monerris, Cristina Cebrian, Marc Beley, et al.. Impact of the fac / mer Isomerism on the Excited-State Dynamics of Pyridyl-carbene Fe(II) Complexes. Inorganic Chemistry, 2019, 58 (8), pp.5069-5081. ⟨10.1021/acs.inorgchem.9b00138⟩. ⟨hal-02099506⟩
  • Dario Rocca, Anant Dixit, Michael Badawi, Sébastien Lebègue, Tim Gould, et al.. Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties. Physical Review Materials, 2019, 3 (4), pp.040801. ⟨10.1103/PhysRevMaterials.3.040801⟩. ⟨hal-03603724⟩
  • Aili Sarre, Meike Stelter, Filipe Rollo, Salvatore Debonis, Anna Seck, et al.. The three Endonuclease III variants of Deinococcus radiodurans possess distinct and complementary DNA repair activities. DNA Repair, 2019, 78, pp.45-59. ⟨10.1016/j.dnarep.2019.03.014⟩. ⟨hal-02092591⟩
  • Alekos Segalina, Xavier Assfeld, Antonio Monari, Mariachiara Pastore. Computational Modeling of Exciton Localization in Self-Assembled Perylene Helices: Effects of Thermal Motion and Aggregate Size. Journal of Physical Chemistry C, 2019, 123 (11), pp.6427-6437. ⟨10.1021/acs.jpcc.9b00494⟩. ⟨hal-03445152⟩
  • Hong Zhang, Haohao Fu, Xueguang Shao, Francois Dehez, Christophe Chipot, et al.. Changes in Microenvironment Modulate the B- to A-DNA Transition. Journal of Chemical Information and Modeling, 2019, 59 (5), pp.2324-2330. ⟨10.1021/acs.jcim.8b00885⟩. ⟨hal-02336347⟩
  • M. Schemmer, Isabelle Bouchoule, B. Doyon, J. Dubail. Generalized Hydrodynamics on an Atom Chip. Physical Review Letters, 2019, 122 (9), pp.090601. ⟨10.1103/PhysRevLett.122.090601⟩. ⟨hal-02080275⟩
  • Chunmei Liu, Joern Manz, Jean Christophe Tremblay. From Symmetry Breaking via Charge Migration to Symmetry Restoration in Electronic Ground and Excited States: Quantum Control on the Attosecond Time Scale. Applied Sciences, 2019, 9 (5), pp.953. ⟨10.3390/app9050953⟩. ⟨hal-02267348⟩
  • Lila Bouzar, Martin Michael Müller, Rene Messina, Bernd Nöding, Sarah Köster, et al.. Helical Superstructure of Intermediate Filaments. Physical Review Letters, 2019, 122 (9), ⟨10.1103/PhysRevLett.122.098101⟩. ⟨hal-02281712⟩
  • Abderrahmane Semmeq, Said Ouaskit, Antonio Monari, Michaël Badawi. Ionization and fragmentation of uracil upon microhydration. Physical Chemistry Chemical Physics, 2019, 21 (9), pp.4810-4821. ⟨10.1039/C8CP07452F⟩. ⟨hal-02184550⟩
  • Maja Thomsen, Andreas Nyvang, James Walsh, Philip Bunting, Jeffrey Long, et al.. Insights into Single-Molecule-Magnet Behavior from the Experimental Electron Density of Linear Two-Coordinate Iron Complexes. Inorganic Chemistry, 2019, 58 (5), pp.3211-3218. ⟨10.1021/acs.inorgchem.8b03301⟩. ⟨hal-02196490⟩
  • Marco Marazzi, Hugo Gattuso, Maria Fumanal, Chantal Daniel, Antonio Monari. Charge-Transfer versus Charge-Separated Triplet Excited States of [Re I (dmp)(CO) 3 (His124)(Trp122)] + in Water and in Modified Pseudomonas aeruginosa Azurin Protein. Chemistry - A European Journal, 2019, 25 (10), pp.2519-2526. ⟨10.1002/chem.201803685⟩. ⟨hal-02184538⟩
  • Lea Rems, Marilyne Viano, Damijan Miklavčič, Marina A. Kasimova, Mounir Tarek. The contribution of lipid peroxidation to membrane permeability in electropermeabilization: A molecular dynamics study. Bioelectrochemistry, 2019, 125, pp.46-57. ⟨10.1016/j.bioelechem.2018.07.018⟩. ⟨hal-02275573⟩
  • Stefano Scopa, Gabriel Landi, Adam Hammoumi, Dragi Karevski. Exact solution of time-dependent Lindblad equations with closed algebras. Physical Review A, 2019, 99 (2), ⟨10.1103/PhysRevA.99.022105⟩. ⟨hal-03003791⟩
  • Chitrak Gupta, Umesh Khaniya, Chun Kit Chan, Marilyn Gunner, Christophe Chipot, et al.. Chemomechanical Coupling of Mitochondrial Complex I. Biophysical Journal, 2019, 116 (3), pp.155a. ⟨10.1016/j.bpj.2018.11.858⟩. ⟨hal-02336351⟩
  • Nadège Meyer, Vincent Piquet, Jean-François Wax, Hong Xu, Claude Millot. Rotational and translational dynamics of the SPC/E water model. Journal of Molecular Liquids, 2019, 275, pp.895-908. ⟨10.1016/j.molliq.2018.08.024⟩. ⟨hal-03218419⟩
  • V. Yu. Popkov, Dragi Karevski, G. Schütz. Exact Results for the Isotropic Spin-1/2 Heisenberg Chain With Dissipative Boundary Driving. Theoretical and Mathematical Physics, 2019, 198 (2), pp.296-315. ⟨10.1134/S0040577919020107⟩. ⟨hal-03326027⟩
  • Hankyul Lee, Francois Dehez, Christophe Chipot, Hyung-Kyu Lim, Hyungjun Kim. Enthalpy–Entropy Interplay in π-Stacking Interaction of Benzene Dimer in Water. Journal of Chemical Theory and Computation, 2019, 15 (3), pp.1538-1545. ⟨10.1021/acs.jctc.8b00880⟩. ⟨hal-02336354⟩
  • Catherine Demangeat, Tarak Saied, Romain Ramozzi, Francesca Ingrosso, Manuel Ruiz-Lopez, et al.. Transition-Metal-Free Approach for the Direct Arylation of Thiophene: Experimental and Theoretical Investigations towards the (Het)-Aryne Route. European Journal of Organic Chemistry, 2019, 2019 (2-3), pp.547-556. ⟨10.1002/ejoc.201801173⟩. ⟨hal-02186820⟩
  • Giacomo Prampolini, Francesca Ingrosso, Alekos Segalina, Stefano Caramori, Paolo Foggi, et al.. Dynamical and Environmental Effects on the Optical Properties of an Heteroleptic Ru(II)–Polypyridine Complex: A Multilevel Approach Combining Accurate Ground and Excited State QM-Derived Force Fields, MD and TD-DFT. Journal of Chemical Theory and Computation, 2019, 15 (1), pp.529-545. ⟨10.1021/acs.jctc.8b01031⟩. ⟨hal-03447261⟩
  • Won June Kim, Myung Hoon Han, Sébastien Lebègue, Eok Kyun Lee, Hyungjun Kim. Electronic Structure and Band Alignments of Various Phases of Titania Using the Self-Consistent Hybrid Density Functional and DFT+U Methods. Frontiers in Chemistry, 2019, 7, pp.47. ⟨10.3389/fchem.2019.00047⟩. ⟨hal-03603441⟩
  • Vladislav Yur'Evich Popkov, Dragi Karevski, Gunter Markus Schutz. Точные результаты для изотропной цепочки Гейзенберга спина $1/2$ с диссипацией на границах. Array - Journal of the International Computer Music Association, 2019, 198 (2), pp.341-362. ⟨10.4213/tmf9556⟩. ⟨hal-03603511⟩
  • Shuangli Du, Haohao Fu, Xueguang Shao, Christophe Chipot, Wensheng Cai. Addressing Polarization Phenomena in Molecular Machines Containing Transition Metal Ions with an Additive Force Field. Journal of Chemical Theory and Computation, 2019, 15 (3), pp.1841--1847. ⟨10.1021/acs.jctc.8b00972⟩. ⟨hal-03602636⟩
  • Gaston A. Kpotin, Affoué Lucie Bédé, Alice Houngue-Kpota, Wilfried Anatovi, Urbain A. Kuevi, et al.. Relationship between Electronic Structures and Antiplasmodial Activities of Xanthone Derivatives: A 2D-QSAR Approach. Structural Chemistry, 2019, 30 (6), pp.2301--2310. ⟨10.1007/s11224-019-01333-w⟩. ⟨hal-03603446⟩
  • El Mehdi Ghardi, Achraf Atila, Michael Badawi, Abdellatif Hasnaoui, Said Ouaskit. Computational Insights into the Structure of Barium Titanosilicate Glasses. Journal of the American Ceramic Society, 2019, 102 (11), pp.6626--6639. ⟨10.1111/jace.16536⟩. ⟨hal-03603347⟩
  • Bilal Chehaibou, Michael Badawi, Tomáš Bučko, Timur Bazhirov, Dario Rocca. Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation Theory. Journal of Chemical Theory and Computation, 2019, 15 (11), pp.6333-6342. ⟨10.1021/acs.jctc.9b00782⟩. ⟨hal-03603264⟩
  • Shuangli Du, Hongyu Wang, Yueyue Yang, Xizeng Feng, Xueguang Shao, et al.. Curvature of Buckybowl Corannulene Enhances Its Binding to Proteins. Journal of Physical Chemistry C, 2019, 123 (1), pp.922--930. ⟨10.1021/acs.jpcc.8b10302⟩. ⟨hal-03602637⟩
  • Philippe Scheid, Grégory Malinowski, Stéphane Mangin, Sébastien Lebègue. Ab initio theory of magnetization induced by light absorption in ferromagnets. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2019, 100, ⟨10.1103/PhysRevB.100.214402⟩. ⟨hal-02425723⟩
  • P. Ruggiero, Y. Brun, J. Dubail. Conformal field theory on top of a breathing one-dimensional gas of hard core bosons. SciPost Physics, 2019, 6 (4), pp.051. ⟨10.21468/SciPostPhys.6.4.051⟩. ⟨hal-02008817⟩
  • Mohamed Darari, Edoardo Domenichini, Antonio Francés-Monerris, Cristina Cebrian, Kevin Magra, et al.. Iron(II) complexes with diazinyl-NHC ligands: impact of π-deficiency of the azine core on photophysical properties. Dalton Transactions, 2019, 48 (29), pp.10915-10926. ⟨10.1039/c9dt01731c⟩. ⟨hal-02145893⟩
  • Esam Ali, Carlos Granados, Ahmad Sakaamini, Matthew Harvey, Lorenzo Ugo Ancarani, et al.. Triple Differential Cross Sections for Electron-Impact Ionization of Methane at Intermediate Energy. Journal of Chemical Physics, 2019, 150 (19), pp.194302. ⟨10.1063/1.5097670⟩. ⟨hal-03603249⟩
  • Yann Foucaud, Michael Badawi, Lev Filippov. Comment on: Effects of Crystal Chemistry on Sodium Oleate Adsorption on Fluorite Surface Investigated by Molecular Dynamics Simulation: Renji Zheng, Zijie Ren, Huimin Gao, Zhijie Chen, Yupeng Qian, Yubiao Li, Minerals Engineering, Vol. 124, Pp. 77\textendash 85, 2018. Minerals Engineering, 2019, 135, pp.156--159. ⟨10.1016/j.mineng.2019.02.020⟩. ⟨hal-03603340⟩
  • Zhiyou Zong, Qiyu Li, Zhangyong Hong, Haohao Fu, Wensheng Cai, et al.. Lysine Mutation of the Claw-Arm-Like Loop Accelerates Catalysis by Cellobiohydrolases. Journal of the American Chemical Society, 2019, 141 (36), pp.14451--14459. ⟨10.1021/jacs.9b08477⟩. ⟨hal-03602428⟩
  • Abhishek Singharoy, Chris Chipot, Toru Ekimoto, Kano Suzuki, Mitsunori Ikeguchi, et al.. Rotational Mechanism Model of the Bacterial V1 Motor Based on Structural and Computational Analyses. Frontiers in Physiology, 2019, 10, pp.46. ⟨10.3389/fphys.2019.00046⟩. ⟨hal-03602423⟩
  • Maryam Nazari Haghighi Pashaki, Caroline Bösch, Ariana Rondi, Antonio Frances Monerris, Marco Marazzi, et al.. Ultrafast dynamics in polycyclic aromatic hydrocarbons: the key case of conical intersections in higher excited states and their role in the photophysics of phenanthrene monomer✝. Physical Chemistry Chemical Physics, 2019, ⟨10.1039/C9CP03147B⟩. ⟨hal-02189820⟩
  • Roberto Dovesi, B. Kirtman, L. Maschio, J. Maul, Fabien Pascale, et al.. Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods. Journal of Physical Chemistry C, 2019, 123, 13, pp.8336-8346. ⟨10.1021/acs.jpcc.8b08902⟩. ⟨hal-01951310⟩
  • S. Varela, B. Montañes, F. López, B. Berche, B. Guillot, et al.. Intrinsic Rashba coupling due to hydrogen bonding in DNA. Journal of Chemical Physics, 2019, 151 (12), pp.125102. ⟨10.1063/1.5121025⟩. ⟨hal-03217045⟩
  • Chen-Hui Chan, Antonio Monari, Jean-Luc Ravanat, Elise Dumont. Probing interaction of a trilysine peptide with DNA behind formation of guanine-lysine cross-links: insights from molecular dynamics.. Physical Chemistry Chemical Physics, 2019, 21 (42), pp.23418-23424. ⟨10.1039/C9CP04708E⟩. ⟨hal-02311522⟩
  • J. A. del Punta, G. Gasaneo, L. U. Ancarani. Generalized Sturmian Functions Used for a Discrete Wavelet Construction. Computer Methods in Biomechanics and Biomedical Engineering: Imaging & Visualization, 2019, 7 (5-6), pp.541--549. ⟨10.1080/21681163.2018.1490207⟩. ⟨hal-03603271⟩
  • Basak Koca, Esin Hamuryudan, Saron Catak, Ali Erdogmus, Antonio Monari, et al.. Exploring the Photophysics of Polyfluorinated Phthalocyanine Derivatives as Potential Theranostic Agents. Journal of Physical Chemistry C, 2019, 123 (40), pp.24417--24425. ⟨10.1021/acs.jpcc.9b07053⟩. ⟨hal-03603444⟩
  • Sergey A. Zaytsev, Alexandr S. Zaytsev, Lorenzo Ugo Ancarani, Konstantin A. Kouzakov. Laser-Assisted (e,2e) Ionization of Atomic Hydrogen in a Quasi-Sturmian-Floquet Approach. The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2019, 73 (2), pp.42. ⟨10.1140/epjd/e2019-90626-x⟩. ⟨hal-03603495⟩
  • Etienne P. Hessou, Hicham Jabraoui, M. T. Alice Kpota Hounguè, Jean-Baptiste Mensah, Mariachiara Pastore, et al.. A First Principle Evaluation of the Adsorption Mechanism and Stability of Volatile Organic Compounds into NaY Zeolite. Zeitschrift für Kristallographie - Crystalline Materials, 2019, 234 (7-8), pp.469--482. ⟨10.1515/zkri-2019-0003⟩. ⟨hal-03603430⟩
  • Hicham Jabraoui, Ibrahim Khalil, Sébastien Lebègue, Michael Badawi. \emphAb Initio Screening of Cation-Exchanged Zeolites for Biofuel Purification. Molecular Systems Design & Engineering, 2019, 4 (4), pp.882--892. ⟨10.1039/C9ME00015A⟩. ⟨hal-03603433⟩
  • Dragi Karevski, Gunter Schütz. Charge-current correlation equalities for quantum systems far from equilibrium. SciPost Physics, 2019, 6 (6), ⟨10.21468/SciPostPhys.6.6.068⟩. ⟨hal-03326016⟩
  • Chi Hang Tse, Jeffrey Comer, Simon Kit Sang Chu, Yi Wang, Christophe Chipot. Affordable Membrane Permeability Calculations: Permeation of Short-Chain Alcohols through Pure-Lipid Bilayers and a Mammalian Cell Membrane. Journal of Chemical Theory and Computation, 2019, 15 (5), pp.2913--2924. ⟨10.1021/acs.jctc.9b00022⟩. ⟨hal-03602639⟩
  • D. Novko, Jean Christophe Tremblay, M. Alducin, J. i. Juaristi. Ultrafast Transient Dynamics of Adsorbates on Surfaces Deciphered: The Case of CO on Cu(100). Physical Review Letters, 2019, 122 (1), ⟨10.1103/PhysRevLett.122.016806⟩. ⟨hal-02267223⟩
  • Léna Mouawad, Paul-Antoine Hervieux, Claude Dal Cappello, Jérome Pansanel, Vincent Robert, et al.. Triple differential cross sections for the ionization of pyrimidine by electron impact. Eur.Phys.J.D, 2019, 73 (4), pp.76. ⟨10.1140/epjd/e2019-90348-1⟩. ⟨hal-02097432⟩
  • Michael Fischer, Won June Kim, Michael Badawi, Sébastien Lebègue. Benchmarking the Performance of Approximate van Der Waals Methods for the Structural and Energetic Properties of SiO \textsubscript2 and AlPO \textsubscript4 Frameworks. Journal of Chemical Physics, 2019, 150 (9), pp.094102. ⟨10.1063/1.5085394⟩. ⟨hal-03603338⟩
  • Feng Wu, Dario Rocca, Yuan Ping. Dimensionality and Anisotropicity Dependence of Radiative Recombination in Nanostructured Phosphorene. Journal of Materials Chemistry C, 2019, 7 (41), pp.12891--12897. ⟨10.1039/C9TC02214G⟩. ⟨hal-03603491⟩
  • T Khatir, S Houamer, C Dal Cappello. Theoretical Study of the Collision Dynamics in (e,2e) Reactions. Journal of Physics B: Atomic, Molecular and Optical Physics, 2019, 52 (24), pp.245201. ⟨10.1088/1361-6455/ab4a70⟩. ⟨hal-03603440⟩
  • Wei Jiang, Christophe Chipot, Benoit Roux. Computing Relative Binding Affinity of Ligands to Receptor: An Effective Hybrid Single-Dual-Topology Free-Energy Perturbation Approach in NAMD. Journal of Chemical Information and Modeling, 2019, 59 (9), pp.3794--3802. ⟨10.1021/acs.jcim.9b00362⟩. ⟨hal-03603209⟩
  • Ludovic Spiteri, Hervé Mohrbach, René Messina. Multilayered Dipolar Particles in an External Magnetic Field. Physical Review Research, 2019, 1 (2), pp.023028. ⟨10.1103/PhysRevResearch.1.023028⟩. ⟨hal-03603485⟩
  • Mohamed Barhoumi, Ali Abboud, Lamjed Debbichi, Moncef Said, Torbjörn Björkman, et al.. Electronic Properties of Several Two Dimensional Halides from Ab Initio Calculations. Beilstein Journal of Nanotechnology, 2019, 10, pp.823--832. ⟨10.3762/bjnano.10.82⟩. ⟨hal-03603254⟩
  • Wilfried G. Kanhounnon, Urbain A. Kuevi, Gaston A. Kpotin, Simplice Koudjina, Alice Kpota Houngue, et al.. Quantum Mechanistic Study of Furan and 2-Methylfuran Hydrodeoxygenation on Molybdenum and Tungsten Sulfide Clusters. Journal of Molecular Modeling, 2019, 25 (8), pp.237. ⟨10.1007/s00894-019-4086-4⟩. ⟨hal-03603437⟩
  • Maxime Girardon, Stéphane Parant, Antonio Monari, Francois Dehez, Christophe Chipot, et al.. Triggering Tautomerization of Curcumin by Confinement into Liposomes. ChemPhotoChem, 2019, 3 (10), pp.1034-1041. ⟨10.1002/cptc.201900159⟩. ⟨hal-02185045⟩
  • Malte Henkel. \textbfQuantum \textbfField Theory Approach\textbf to \textbfCondensed Matter Physics . By Eduardo C. Marino. Cambridge University Press, 2017. Hardback, Pp. 532. Price GBP 64.99. ISBN 9781107074118.. Acta Crystallographica Section A : Foundations and Advances [2014-..], 2019, 75 (4), pp.655--656. ⟨10.1107/S2053273319002882⟩. ⟨hal-03603428⟩
  • Pieter W Claeys, Claude Dimo, Stijn De Baerdemacker, Alexandre Faribault. Integrable spin- Richardson–Gaudin XYZ models in an arbitrary magnetic field. J.Phys.A, 2019, 52 (8), pp.08LT01. ⟨10.1088/1751-8121/aafe9b⟩. ⟨hal-02088676⟩
  • I. Matrane, M. Mazroui, R. Ferrando, M. Badawi, S. Lebègue. Adsorption and Diffusion of Pt, Cu, Ag and Au on Missing Row Reconstructed Pt(110) Surfaces: An Ab Initio Investigation. Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2019, 690, pp.121463. ⟨10.1016/j.susc.2019.121463⟩. ⟨hal-03603455⟩
  • Eduardo Viana, Fernando Moraes, Sebastien Fumeron, Erms Pereira. High Rectification in a Broadband Subwavelength Acoustic Device Using Liquid Crystals. Journal of Applied Physics, 2019, 125 (20), pp.204503. ⟨10.1063/1.5089142⟩. ⟨hal-03603490⟩
  • Rúbia Araújo, Sascha Wald, Malte Henkel. Axiomatic Construction of Quantum Langevin Equations. Journal of Statistical Mechanics: Theory and Experiment, 2019, 2019 (5), pp.053101. ⟨10.1088/1742-5468/ab11dc⟩. ⟨hal-03603252⟩
  • Malte Henkel, Stoimen Stoimenov. Infinite-dimensional meta-conformal Lie algebras in one and two spatial dimensions. J.Stat.Mech., 2019, 1908, pp.084009. ⟨10.1088/1742-5468/ab3282⟩. ⟨hal-01914498⟩
  • Malte Fugel, Maksym Ponomarenko, Maxie Hesse, Lorraine Malaspina, Florian Kleemiss, et al.. Complementary bonding analysis of the N–Si interaction in pentacoordinated silicon compounds using quantum crystallography. Dalton Transactions, 2019, 48 (43), pp.16330-16339. ⟨10.1039/C9DT02772F⟩. ⟨hal-02324017⟩
  • Adel Mesbah, Jai Prakash, Sébastien Lebègue, Jessica Beard, Christos. Malliakas, et al.. Ag5U(PS4)3 : A Transition-Metal Actinide Phosphochalcogenide. Inorganic Chemistry, 2019, 58 (1), pp.535-539. ⟨10.1021/acs.inorgchem.8b02739⟩. ⟨hal-02045558⟩
  • Alexandr S. Zaytsev, Darya S. Zaytseva, Lorenzo Ugo Ancarani, Sergey A. Zaytsev. Double Ionization of Helium with a Convoluted Quasi Sturmian Approach. The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2019, 73 (6), pp.111. ⟨10.1140/epjd/e2019-90618-x⟩. ⟨hal-03603494⟩
  • Jean-Sébastien Caux, Benjamin Doyon, Jerome Dubail, Robert Konik, Takato Yoshimura. Hydrodynamics of the interacting Bose gas in the Quantum Newton Cradle setup. SciPost Physics, 2019, 6 (6), ⟨10.21468/SciPostPhys.6.6.070⟩. ⟨hal-03212766⟩
  • M. Kbirou, A. Hasnaoui, K. Saadouni, M. Badawi, M. Mazroui. Pressure Effects on Local Atomic Structure of Ni15Co15Al70 Metallic Glasses. Computational Materials Science, 2019, 166, pp.20--29. ⟨10.1016/j.commatsci.2019.04.052⟩. ⟨hal-03603438⟩
  • Hong Zhang, Xueguang Shao, Christophe Chipot, Wensheng Cai. pH-Controlled Fluorescence Probes for Rotaxane Isomerization. Journal of Physical Chemistry C, 2019, 123 (17), pp.11304--11309. ⟨10.1021/acs.jpcc.9b02028⟩. ⟨hal-03602425⟩
  • A. Singharoy, C. Maffeo, K.H. Delgado-Magnero, D. J. K. Swainsbury, M. Sener, et al.. Atoms to Phenotypes: Molecular Design Principles of Cellular Energy Metabolism. SSRN Electronic Journal, 2019, ⟨10.2139/ssrn.3365009⟩. ⟨hal-03602421⟩
  • Naouel Boudghene Stambouli, Tarik Ouahrani, Michael Badawi, Ali H. Reshak, Sihem Azizi. Untangling Electronic, Optical and Bonding Properties of Hexagonal Bismuth Borate SrBi2B2O7 Crystal for Ultraviolet Opto-Electronic Applications: An Ab Initio Study. Journal of Alloys and Compounds, 2019, 803, pp.1127--1135. ⟨10.1016/j.jallcom.2019.06.346⟩. ⟨hal-03603486⟩
  • V. N. Glushkov, Xavier Assfeld. Hylleraas' Variational Method with Orthogonality Restrictions. Journal of Molecular Modeling, 2019, 25 (11), pp.323. ⟨10.1007/s00894-019-4215-0⟩. ⟨hal-03603349⟩
  • Etienne Granet, Louise Budzynski, Jerome Dubail, Jesper Lykke Jacobsen. Inhomogeneous Gaussian free field inside the interacting arctic curve. Journal of Statistical Mechanics: Theory and Experiment, 2019, 2019 (1), pp.013102. ⟨10.1088/1742-5468/aaf71b⟩. ⟨hal-02184291⟩
  • S. Mondal, D. Rocca, S. Lebègue, G. Vaitheeswaran. Structural, Elastic, and Quasiparticle Bandstructure of 4,4'-Bis(Nitramino)Azofurazan from First Principles Theory. Computational Materials Science, 2019, 169, pp.109081. ⟨10.1016/j.commatsci.2019.109081⟩. ⟨hal-03603458⟩
  • Jean-Yves Fortin. Critical properties of cluster size distribution in an asymmetric diffusion-aggregation model. Physical Review E , 2019, 100, pp.052108. ⟨10.1103/PhysRevE.100.052108⟩. ⟨hal-02325245v2⟩
  • P. Reinhardt, S. Lebègue, P. Surján. Editorial: in memoriam János G. Ángyán (1956–2017). Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (12), pp.175. ⟨10.1007/s00214-018-2364-3⟩. ⟨hal-04039557⟩
  • Adel Mesbah, Jai Prakash, Jessica Beard, Christos Malliakas, Sébastien Lebègue, et al.. Syntheses, modulated crystal structures of Ba6−2xU2+xAg4Se12 (x = 0 and 0.5), and crystal structure and spectroscopy of Sr4Th2.78Cu4S12. Journal of Solid State Chemistry, 2018, 268, pp.30-35. ⟨10.1016/j.jssc.2018.08.025⟩. ⟨hal-02045571⟩
  • Ilya Yakavets, Henri-Pierre Lassalle, Igor Yankovsky, Francesca Ingrosso, A. Monari, et al.. Evaluation of temoporfin affinity to β-cyclodextrins assuming self-aggregation. Journal of Photochemistry and Photobiology A: Chemistry, 2018, 367, pp.13-21. ⟨10.1016/j.jphotochem.2018.07.046⟩. ⟨hal-01861135⟩
  • E. Hessou, W. Kanhounnon, D. Rocca, H. Monnier, C. Vallières, et al.. Adsorption of NO, NO2, CO, H2O and CO2 over isolated monovalent cations in faujasite zeolite: a periodic DFT investigation. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (12), ⟨10.1007/s00214-018-2373-2⟩. ⟨hal-01912994⟩
  • Fabien Pascale, Simone Salustro, Anna Maria Ferrari, Michel Rérat, Philippe D’arco, et al.. The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (12), ⟨10.1007/s00214-018-2380-3⟩. ⟨hal-01918268⟩
  • Antonio Monari. Computational Chemistry . By Jeremy Harvey. Oxford University Press, 2018. Pp. 152. Price GBP 19.99 (paperback). ISBN 9780198755500. Acta Crystallographica Section C : Structural Chemistry [2014-..], 2018, 74 (12), pp.1781-1782. ⟨10.1107/S2053229618015991⟩. ⟨hal-02184556⟩
  • S. Abtouche, M. Issad-Elkebich, M. Brahimi, Xavier Assfeld. Complexation of Ca2+ cation by the lateral chain of Paclitaxel (N-Benzoyl-ß-phenylisoserine): A theoretical study. Computational and Theoretical Chemistry, 2018, 1146, pp.1-9. ⟨10.1016/j.comptc.2018.11.001⟩. ⟨hal-02185256⟩
  • Chetan Raj Rupakheti, Benoît Roux, François Dehez, Chris Chipot. Modeling induction phenomena in amino acid cation–$\pi $ interactions. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (12), ⟨10.1007/s00214-018-2376-z⟩. ⟨hal-01933055⟩
  • Alekos Segalina, Antonio Francés-Monerris, Mariachiara Pastore, Thierry Leininger, Stefano Evangelisti, et al.. Conical intersection properties unraveled by the position spread tensor. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (12), pp.163. ⟨10.1007/s00214-018-2377-y⟩. ⟨hal-02395774⟩
  • Adel Mesbah, Jai Prakash, Jessica Beard, Sébastien Lebègue, James Ibers. Synthesis and Crystal Structure of Cs2U2(P2Se9)(Se2)2. Journal of Inorganic and General Chemistry / Zeitschrift für anorganische und allgemeine Chemie, 2018, 644 (22), pp.1480-1484. ⟨10.1002/zaac.201800263⟩. ⟨hal-02045574⟩
  • Ibrahim Khalil, Hicham Jabraoui, Guillaume Maurin, Sébastien Lebègue, Michael Badawi, et al.. Selective Capture of Phenol from Biofuel Using Protonated Faujasite Zeolites with Different Si/Al Ratios. Journal of Physical Chemistry C, 2018, 122 (46), pp.26419 - 26429. ⟨10.1021/acs.jpcc.8b07875⟩. ⟨hal-01929147⟩
  • Antoine Marion, Hatice Gökcan, Gerald Monard. Semi-Empirical Born–Oppenheimer Molecular Dynamics (SEBOMD) within the Amber Biomolecular Package. Journal of Chemical Information and Modeling, 2018, 59 (1), pp.206-214. ⟨10.1021/acs.jcim.8b00605⟩. ⟨hal-02188215⟩
  • Lucie Polovinkin, Ghérici Hassaine, Jonathan Perot, Emmanuelle Neumann, Anders Jensen, et al.. Conformational transitions of the serotonin 5-HT3 receptor. Nature, 2018, 563 (7730), pp.275 - 279. ⟨10.1038/s41586-018-0672-3⟩. ⟨hal-01924633⟩
  • Frankbelson dos S. Azevedo, David Figueiredo, Fernando Moraes, Bertrand Berche, Sébastien Fumeron. Optical concentrator from a hyperbolic liquid-crystal metamaterial. EPL - Europhysics Letters, 2018, 124 (3), pp.34006. ⟨10.1209/0295-5075/124/34006⟩. ⟨hal-03331129⟩
  • Hicham Jabraoui, Michael Badawi, Sébastien Lebègue, Yann Vaills. Elastic and structural properties of low silica calcium aluminosilicate glasses from molecular dynamics simulations. Journal of Non-Crystalline Solids, 2018, 499, pp.142 - 152. ⟨10.1016/j.jnoncrysol.2018.07.004⟩. ⟨hal-01904432⟩
  • Michel Rérat, Fabien Pascale, Yves Noel, Philippe Carbonnière, Roberto Dovesi. Scalars, vectors and tensors evolving from slabs to bulk. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (11), ⟨10.1007/s00214-018-2360-7⟩. ⟨hal-01913060⟩
  • Gunter Hermann, Lukas Eugen Marsoner Steinkasserer, Beate Paulus, Jean Christophe Tremblay. Dipole-Induced Transition Orbitals: A Novel Tool for Investigating Optical Transitions in Extended Systems. Journal of Physical Chemistry Letters, 2018, 9 (22), pp.6624-6630. ⟨10.1021/acs.jpclett.8b02253⟩. ⟨hal-02267333⟩
  • Antonio Francés-Monerris, Hugo Gattuso, Daniel Roca-Sanjuán, Iñaki Tuñón, Marco Marazzi, et al.. Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA. Chemical Science, 2018, 9 (41), pp.7902-7911. ⟨10.1039/c8sc03252a⟩. ⟨hal-01981143⟩
  • Benjamin Meyer, Alessandro Genoni. Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks. Journal of Physical Chemistry A, 2018, 122 (45), pp.8965-8981. ⟨10.1021/acs.jpca.8b09056⟩. ⟨hal-02196489⟩
  • Sebastian Mai, Hugo Gattuso, Antonio Monari, Leticia González. Novel Molecular-Dynamics-Based Protocols for Phase Space Sampling in Complex Systems. Frontiers in Chemistry, 2018, 6, ⟨10.3389/fchem.2018.00495⟩. ⟨hal-02184620⟩
  • Antonio Francés-Monerris, Cécilia Hognon, Miguel Miranda, Virginie Lhiaubet-Vallet, Antonio Monari. Triplet photosensitization mechanism of thymine by an oxidized nucleobase: from a dimeric model to DNA environment. Physical Chemistry Chemical Physics, 2018, 20 (40), pp.25666-25675. ⟨10.1039/C8CP04866E⟩. ⟨hal-02184616⟩
  • Alessandro Genoni, Davide Franchini, Stefano Pieraccini, Maurizio Sironi. X-ray Constrained Spin-Coupled Wavefunction: a New Tool to Extract Chemical Information from X-ray Diffraction Data. Chemistry - A European Journal, 2018, 24 (58), pp.15507-15511. ⟨10.1002/chem.201803988⟩. ⟨hal-02196487⟩
  • Lisa Suntrup, Felix Stein, Gunter Hermann, Merlin Kleoff, Martin Kuss-Petermann, et al.. Influence of Mesoionic Carbenes on Electro- and Photoactive Ru and Os Complexes: A Combined (Spectro-)Electrochemical, Photochemical, and Computational Study. Inorganic Chemistry, 2018, 57 (21), pp.13973-13984. ⟨10.1021/acs.inorgchem.8b02551⟩. ⟨hal-02267327⟩
  • Chunmei Liu, Jörn Manz, Kenji Ohmori, Christian Sommer, Nobuyuki Takei, et al.. Attosecond Control of Restoration of Electronic Structure Symmetry. Physical Review Letters, 2018, 121 (17), ⟨10.1103/PhysRevLett.121.173201⟩. ⟨hal-02267342⟩
  • Zakaria Boujja, Chaouqi Misbah, Hamid Ez-Zahraouy, Abdelilah Benyoussef, Thomas John, et al.. Vesicle dynamics in confined steady and harmonically modulated Poiseuille flows. Physical Review E , 2018, 98 (4), ⟨10.1103/PhysRevE.98.043111⟩. ⟨hal-02281704⟩
  • Henri Vahabi, Maryam Jouyandeh, Mohammad Reza Paran, Meisam Shabanian, Samira Ghiyasi, et al.. Curing behavior of epoxy/Fe 3 O 4 nanocomposites: A comparison between the effects of bare Fe 3 O 4 , Fe 3 O 4 /SiO 2 /chitosan and Fe 3 O 4 /SiO 2 /chitosan/imide/phenylalanine-modified nanofillers. Progress in Organic Coatings, 2018, 123, pp.10 - 19. ⟨10.1016/j.porgcoat.2018.06.006⟩. ⟨hal-01824952⟩
  • Maxime Meyer, Sébastien Foulquier, François Dupuis, Stéphane Flament, Linda Grimaud, et al.. Synthesis and evaluation of new designed multiple ligands directed towards both peroxisome proliferator-activated receptor-γ and angiotensin II type 1 receptor. European Journal of Medicinal Chemistry, 2018, 158, pp.334-352. ⟨10.1016/j.ejmech.2018.08.082⟩. ⟨hal-01905470⟩
  • Benjamin Oestringer, Juan Bolivar, Mario Hensen, Jolyon Claridge, Chris Chipot, et al.. Re-evaluating the p7 viroporin structure. Nature, 2018, 562 (7727), pp.E8-E18. ⟨10.1038/s41586-018-0561-9⟩. ⟨hal-02502238⟩
  • Maria Fumanal, Sergi Vela, Hugo Gattuso, Antonio Monari, Chantal Daniel. Absorption Spectroscopy and Photophysics of a Re I -dppz Probe for DNA-Mediated Charge Transport. Chemistry - A European Journal, 2018, 24 (54), pp.14425-14435. ⟨10.1002/chem.201801980⟩. ⟨hal-02184563⟩
  • Marilia Martins-Costa, Josep Anglada, Josep Francisco, Manuel Ruiz-Lopez. Photochemistry of SO 2 at the Air–Water Interface: A Source of OH and HOSO Radicals. Journal of the American Chemical Society, 2018, 140 (39), pp.12341-12344. ⟨10.1021/jacs.8b07845⟩. ⟨hal-02267747⟩
  • Lena Mouawad, Paul-Antoine Hervieux, Claude Dal Cappello, Jérôme Pansanel, Vincent Robert, et al.. Triple differential cross sections for the ionization of tetrahydrofuran by electron impact. Journal of Physics B: Atomic, Molecular and Optical Physics, 2018, 51 (17), ⟨10.1088/1361-6455/aad6cf⟩. ⟨hal-01872935⟩
  • Thomas Schnappinger, Marco Marazzi, Sebastian Mai, Antonio Monari, Leticia González, et al.. Intersystem Crossing as a Key Component of the Nonadiabatic Relaxation Dynamics of Bithiophene and Terthiophene. Journal of Chemical Theory and Computation, 2018, 14 (9), pp.4530-4540. ⟨10.1021/acs.jctc.8b00492⟩. ⟨hal-02184572⟩
  • Vilius Kurauskas, Audrey Hessel, Francois Dehez, Christophe Chipot, Beate Bersch, et al.. Dynamics and interactions of AAC3 in DPC are not functionally relevant. Nature Structural and Molecular Biology, 2018, 25 (9), pp.745-747. ⟨10.1038/s41594-018-0127-4⟩. ⟨hal-02336366⟩
  • Loic Turban. Two-species diffusion-annihilation process on the fully-connected lattice: probability distributions and extreme value statistics. Journal of Physics A: Mathematical and Theoretical, 2018, 51 (32), ⟨10.1088/1751-8121/aaccc1⟩. ⟨hal-01833987⟩
  • Juliana Srour, Michaël Badawi, Fouad El Haj Hassan, A.V. Postnikov. Comparative study of structural and electronic properties of GaSe and InSe polytypes. Journal of Chemical Physics, 2018, 149, pp.054106 (2018). ⟨10.1063/1.5030539⟩. ⟨hal-02903135⟩
  • Ludovic Spiteri, Rene Messina, David Gonzalez-Rodriguez, Lydiane Bécu. Ordering of sedimenting paramagnetic colloids in a monolayer. Physical Review E , 2018, 98 (2), pp.020601(R). ⟨10.1103/PhysRevE.98.020601⟩. ⟨hal-02899555⟩
  • Hugo Tschirhart, Thierry Platini, Alexandre Faribault. Steady-states of out-of-equlibrium inhomogeneous Richardson–Gaudin quantum integrable models in quantum optics. Journal of Statistical Mechanics: Theory and Experiment, 2018, 2018 (8), pp.083102. ⟨10.1088/1742-5468/aad6b8⟩. ⟨hal-03230596⟩
  • Dragi Karevski. Quantum Field Theory and Condensed Matter. An Introduction . By Ramamurti Shankar. Cambridge University Press, 2017. Pp. 450. Price GBP 59.99 (hardback). ISBN 9780521592109.. Acta Crystallographica Section A : Foundations and Advances [2014-..], 2018, 74 (4), pp.405-405. ⟨10.1107/S205327331800815X⟩. ⟨hal-03326232⟩
  • Ozlem Sengul, Marco Marazzi, Antonio Monari, Saron Catak. Photophysical Properties of Novel Two-Photon Absorbing Dyes: Assessing Their Possible Use for Singlet Oxygen Generation. Journal of Physical Chemistry C, 2018, 122 (28), pp.16315-16324. ⟨10.1021/acs.jpcc.8b04824⟩. ⟨hal-02184577⟩
  • Christelle Colin, Maxime Meyer, Claudia Cerella, Alexandra Kleinclauss, Gérald Monard, et al.. Biotinylation enhances the anticancer effects of 15d-PGJ2 against breast cancer cells. International Journal of Oncology, 2018, 52 (6), pp.1991-2000. ⟨10.3892/ijo.2018.4338⟩. ⟨hal-01824428⟩
  • Stefano Scopa, Gabriel Landi, Dragi Karevski. Lindblad-Floquet description of finite-time quantum heat engines. Physical Review A, 2018, 97 (6), ⟨10.1103/PhysRevA.97.062121⟩. ⟨hal-03326035⟩
  • Thibaut Duchanois, Li Liu, Mariachiara Pastore, Antonio Monari, Cristina Cebrian, et al.. NHC-Based Iron Sensitizers for DSSCs. Inorganics, 2018, 6 (2), pp.63. ⟨10.3390/inorganics6020063⟩. ⟨hal-01825557⟩
  • Mehdi Moayed Mohseni, Gilles Tissot, Michael Badawi. Forced convection heat transfer of Giesekus fluid with wall slip above the critical shear stress in pipes. International Journal of Heat and Fluid Flow, 2018, 71, pp.442-450. ⟨10.1016/j.ijheatfluidflow.2018.05.005⟩. ⟨hal-01946843⟩
  • T. Serwatka, B. Paulus, Jean Christophe Tremblay. A new six-dimensional potential energy surface for NO/Au(111). Molecular Physics, 2018, 117 (1), pp.42-57. ⟨10.1080/00268976.2018.1492041⟩. ⟨hal-02267344⟩
  • Carlos Bistafa, Yukichi Kitamura, Marilia Martins-Costa, Masataka Nagaoka, Manuel Ruiz-Lopez. Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio Potentials. Journal of Chemical Theory and Computation, 2018, 14 (6), pp.3262-3271. ⟨10.1021/acs.jctc.8b00271⟩. ⟨hal-02267748⟩
  • Xavier Assfeld. Shattered Symmetry. Group Theory From the Eightfold Way to the Periodic Table . By Pieter Thyssen and Arnout Ceulemans. Oxford University Press, 2017. Pp. 528. Price GBP 52.00 (hardback). ISBN 9780190611392.. Acta Crystallographica Section A : Foundations and Advances [2014-..], 2018, 74 (3), pp.289-290. ⟨10.1107/S2053273318000141⟩. ⟨hal-02185442⟩
  • Antonio Francés-Monerris, Kevin Magra, Mohamed Darari, Cristina Cebrian, Marc Beley, et al.. Synthesis and Computational Study of a Pyridylcarbene Fe(II) Complex: Unexpected Effects of fac / mer Isomerism in Metal-to-Ligand Triplet Potential Energy Surfaces. Inorganic Chemistry, 2018, 57 (16), pp.10431 - 10441. ⟨10.1021/acs.inorgchem.8b01695⟩. ⟨hal-01858716⟩
  • Loic Turban, Jean-Yves Fortin. Reaction-diffusion on the fully-connected lattice: A + A → A. Journal of Physics A: Mathematical and Theoretical, 2018, 51 (14), ⟨10.1088/1751-8121/aab0f4⟩. ⟨hal-01729572⟩
  • Marco Marazzi, Hugo Gattuso, Antonio Monari, Xavier Assfeld. Steady-State Linear and Non-linear Optical Spectroscopy of Organic Chromophores and Bio-macromolecules. Frontiers in Chemistry, 2018, 6, ⟨10.3389/fchem.2018.00086⟩. ⟨hal-02184613⟩
  • Lucy Cusinato, Stefano Evangelisti, Thierry Leininger, Antonio Monari. The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study. Advances in Condensed Matter Physics, 2018, 2018, pp.ID 9097045. ⟨10.1155/2018/9097045⟩. ⟨hal-02184636⟩
  • L Böttcher, H. Herrmann, M. Henkel. Dynamical universality of the contact process. Journal of Physics A: Mathematical and Theoretical, 2018, 51 (12), pp.125003. ⟨10.1088/1751-8121/aaad6f⟩. ⟨hal-02359248⟩
  • Javier Segarra-Martí, Elena Zvereva, Marco Marazzi, Johanna Brazard, Elise Dumont, et al.. Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy. Journal of Chemical Theory and Computation, 2018, 14 (5), pp.2570 - 2585. ⟨10.1021/acs.jctc.7b01208⟩. ⟨hal-01889513⟩
  • Saber Gueddida, Zeyin Yan, Jean-Michel Gillet. Development of a joint refinement model for the spin-resolved one-electron reduced density matrix using different data sets. Acta Crystallographica Section A : Foundations and Advances [2014-..], 2018, 74 (2), pp.131 - 142. ⟨10.1107/S2053273318000384⟩. ⟨hal-01795046⟩
  • Christophe Chipot, François Dehez, Jason Schnell, Nicole Zitzmann, Eva Pebay-Peyroula, et al.. Perturbations of Native Membrane Protein Structure in Alkyl Phosphocholine Detergents: A Critical Assessment of NMR and Biophysical Studies. Chemical Reviews, 2018, 118 (7), pp.3559-3607. ⟨10.1021/acs.chemrev.7b00570⟩. ⟨hal-01726151⟩
  • Alessandro Genoni, Lukas Bucinsky, Nicolas Claiser, Julia Contreras-García, Birger Dittrich, et al.. Quantum Crystallography: Current Developments and Future Perspectives. Chemistry - A European Journal, 2018, 24 (43), pp.10881-10905. ⟨10.1002/chem.201705952⟩. ⟨hal-01819260⟩
  • Hirohide Takahashi, Felix Rico, Christophe Chipot, Simon Scheuring. α-Helix Unwinding as Force Buffer in Spectrins. ACS Nano, 2018, 12 (3), pp.2719-2727. ⟨10.1021/acsnano.7b08973⟩. ⟨hal-02106340⟩
  • Vilius Kurauskas, Audrey Hessel, Peixiang Ma, Paola Lunetti, Katharina Weinhäupl, et al.. How Detergent Impacts Membrane Proteins: Atomic-Level Views of Mitochondrial Carriers in Dodecylphosphocholine. Journal of Physical Chemistry Letters, 2018, 9 (5), pp.933-938. ⟨10.1021/acs.jpclett.8b00269⟩. ⟨hal-02336372⟩
  • Kai Töpfer, Jean Christophe Tremblay. First-Principle Investigations of the Interaction between CO and O 2 with Group 11 Atoms on a Defect-Free MgO(001) Surface. Journal of Physical Chemistry A, 2018, 122 (8), pp.2307-2317. ⟨10.1021/acs.jpca.8b00647⟩. ⟨hal-02267346⟩
  • Francesca Ingrosso, Manuel Ruiz-Lopez. Electronic Interactions in Iminophosphorane Superbase Complexes with Carbon Dioxide. Journal of Physical Chemistry A, 2018, 122 (6), pp.1764-1770. ⟨10.1021/acs.jpca.7b11853⟩. ⟨hal-01964855⟩
  • Hong Zhang, Hugo Gattuso, Elise Dumont, Wensheng Cai, Antonio Monari, et al.. Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA. Molecules, 2018, 23 (2), pp.228. ⟨10.3390/molecules23020228⟩. ⟨hal-02184614⟩
  • Hong Zhang, Haohao Fu, Xueguang Shao, Christophe Chipot, Antonio Monari, et al.. Conformational changes of DNA induced by a trans -azobenzene derivative via non-covalent interactions. Physical Chemistry Chemical Physics, 2018, 20 (35), pp.22645-22651. ⟨10.1039/C8CP03836H⟩. ⟨hal-02184630⟩
  • Sébastien Fumeron, Fernando Moraes, Erms Pereira. Thermal and Shape Topological Robustness of Heat Switchers Using Nematic Liquid Crystals. European Physical Journal E: Soft matter and biological physics, 2018, 41 (2), pp.16. ⟨10.1140/epje/i2018-11623-x⟩. ⟨hal-03603344⟩
  • Simone Salustro, Fabien Pascale, William Mackrodt, Corentin Ravoux, Alessandro Erba, et al.. Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties. Physical Chemistry Chemical Physics, 2018, 20 (24), pp.16615-16624. ⟨10.1039/C8CP02484G⟩. ⟨hal-01943642⟩
  • Taedaehyeong Eom, Won June Kim, Hyung-Kyu Lim, Myung Hoon Han, Kyeong Hwan Han, et al.. Cluster Expansion Method for Simulating Realistic Size of Nanoparticle Catalysts with an Application in CO \textsubscript2 Electroreduction. Journal of Physical Chemistry C, 2018, 122 (16), pp.9245--9254. ⟨10.1021/acs.jpcc.8b02886⟩. ⟨hal-03603335⟩
  • L.O. Filippov, Y. Foucaud, I.V. Filippova, M. Badawi. New Reagent Formulations for Selective Flotation of Scheelite from a Skarn Ore with Complex Calcium Minerals Gangue. Minerals Engineering, 2018, 123, pp.85--94. ⟨10.1016/j.mineng.2018.05.001⟩. ⟨hal-03603337⟩
  • T. Burganov, S. Katsyuba, S. Sharipova, A. Kalinin, A. Monari, et al.. Novel quinoxalinone-based push–pull chromophores with highly sensitive emission and absorption properties towards small structural modifications. Physical Chemistry Chemical Physics, 2018, 20 (33), pp.21515-21527. ⟨10.1039/C8CP03780A⟩. ⟨hal-02184634⟩
  • E. Basor, Jerome Dubail, T. Emig, R. Santachiara. Modified Szegö–Widom Asymptotics for Block Toeplitz Matrices with Zero Modes. Journal of Statistical Physics, 2018, 174 (1), pp.28-39. ⟨10.1007/s10955-018-2177-8⟩. ⟨hal-01984076⟩
  • Shuangli Du, Haohao Fu, Xueguang Shao, Christophe Chipot, Wensheng Cai. Water-Controlled Switching in Rotaxanes. Journal of Physical Chemistry C, 2018, 122 (16), pp.9229--9234. ⟨10.1021/acs.jpcc.8b01993⟩. ⟨hal-03602638⟩
  • Pit Losch, Hrishikesh R. Joshi, Olena Vozniuk, Anna Grünert, Cristina Ochoa-Hernández, et al.. Proton Mobility, Intrinsic Acid Strength, and Acid Site Location in Zeolites Revealed by Varying Temperature Infrared Spectroscopy and Density Functional Theory Studies. Journal of the American Chemical Society, 2018, 140 (50), pp.17790--17799. ⟨10.1021/jacs.8b11588⟩. ⟨hal-03603449⟩
  • Yann Foucaud, Sébastien Lebègue, Lev O. Filippov, Inna V. Filippova, Michael Badawi. Molecular Insight into Fatty Acid Adsorption on Bare and Hydrated (111) Fluorite Surface. Journal of Physical Chemistry B, 2018, 122 (51), pp.12403--12410. ⟨10.1021/acs.jpcb.8b08969⟩. ⟨hal-03603341⟩
  • Francesca Rita Novara, Alessandro Genoni, Simon Grabowsky. What Is Quantum Crystallography?. ChemViews, 2018, ⟨10.1002/chemv.201800066⟩. ⟨hal-02196512⟩
  • Daniel Bonhenry, Francois Dehez, Mounir Tarek. Effects of hydration on the protonation state of a lysine analog crossing a phospholipid bilayer – insights from molecular dynamics and free-energy calculations. Physical Chemistry Chemical Physics, 2018, 20 (14), pp.9101-9107. ⟨10.1039/C8CP00312B⟩. ⟨hal-02336378⟩
  • Haochuan Chen, Haohao Fu, Xueguang Shao, Christophe Chipot, Wensheng Cai. ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines. Journal of Chemical Information and Modeling, 2018, 58 (7), pp.1315--1318. ⟨10.1021/acs.jcim.8b00115⟩. ⟨hal-03603265⟩
  • Sascha Wald, Gabriel T. Landi, Malte Henkel. Lindblad dynamics of the quantum spherical model. J.Stat.Mech., 2018, 1801 (1), pp.013103. ⟨10.1088/1742-5468/aa9f44⟩. ⟨hal-01704923⟩
  • David Gómez-Ullate, Yves Grandati, Robert Milson. Shape Invariance and Equivalence Relations for Pseudo-Wronskians of Laguerre and Jacobi Polynomials. Journal of Physics A: Mathematical and Theoretical, 2018, 51 (34), pp.345201. ⟨10.1088/1751-8121/aace4b⟩. ⟨hal-03603351⟩
  • Stefano Scopa, Sascha Wald. Dynamical off-equilibrium scaling across magnetic first-order phase transitions. J.Stat.Mech., 2018, 1811 (11), pp.113205. ⟨10.1088/1742-5468/aaeb46⟩. ⟨hal-01952957⟩
  • Chi Hang Tse, Jeffrey Comer, Yi Wang, Christophe Chipot. Link between Membrane Composition and Permeability to Drugs. Journal of Chemical Theory and Computation, 2018, 14 (6), pp.2895--2909. ⟨10.1021/acs.jctc.8b00272⟩. ⟨hal-03602640⟩
  • Anant Dixit, Julien Claudot, Tim Gould, Sébastien Lebègue, Dario Rocca. Methods for Converging Correlation Energies within the Dielectric Matrix Formalism. Physical Review B, 2018, 97 (11), pp.115104. ⟨10.1103/PhysRevB.97.115104⟩. ⟨hal-03603333⟩
  • Claude Dimo, Alexandre Faribault. Quadratic operator relations and Bethe equations for spin-1/2 Richardson–Gaudin models. J.Phys.A, 2018, 51 (32), pp.325202. ⟨10.1088/1751-8121/aaccb4⟩. ⟨hal-01801882⟩
  • Jerome Dubail, Yannis Brun. The Inhomogeneous Gaussian Free Field, with application to ground state correlations of trapped 1d Bose gases. SciPost Physics, 2018, 4 (6), ⟨10.21468/SciPostPhys.4.6.037⟩. ⟨hal-01984156⟩
  • Julien Claudot, Won June Kim, Anant Dixit, Hyungjun Kim, Tim Gould, et al.. Benchmarking Several van Der Waals Dispersion Approaches for the Description of Intermolecular Interactions. Journal of Chemical Physics, 2018, 148 (6), pp.064112. ⟨10.1063/1.5018818⟩. ⟨hal-03603267⟩
  • Donghyuk Suh, Brian K. Radak, Christophe Chipot, Benoit Roux. Enhanced Configurational Sampling with Hybrid Non-Equilibrium Molecular Dynamics\textendashMonte Carlo Propagator. Journal of Chemical Physics, 2018, 148 (1), pp.014101. ⟨10.1063/1.5004154⟩. ⟨hal-03603488⟩
  • Elena Zvereva, Javier Segarra-Martí, Marco Marazzi, Johanna Brazard, Artur Nenov, et al.. The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone. Photochemical & Photobiological Sciences , 2018, 17 (3), pp.323-331. ⟨10.1039/C7PP00439G⟩. ⟨hal-02184642⟩
  • Jean-Yves Fortin, Segun Goh, Chansoo Kim, Mooyoung Choi. Density distribution in two Ising systems with particle exchange. The European Physical Journal B: Condensed Matter and Complex Systems, 2018, 91 (12), ⟨10.1140/epjb/e2018-90045-5⟩. ⟨hal-01905620⟩
  • Haohao Fu, James C. Gumbart, Haochuan Chen, Xueguang Shao, Wensheng Cai, et al.. BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations. Journal of Chemical Information and Modeling, 2018, 58 (3), pp.556--560. ⟨10.1021/acs.jcim.7b00695⟩. ⟨hal-03603343⟩
  • José Guilherme Silva, Sébastien Fumeron, Fernando Moraes, Erms Pereira. High Thermal Rectifications Using Liquid Crystals Confined into a Conical Frustum. Brazilian Journal of Physics, 2018, 48 (4), pp.315--321. ⟨10.1007/s13538-018-0557-9⟩. ⟨hal-03603476⟩
  • Stefano Scopa, Jeremie Unterberger, Dragi Karevski. Exact dynamics of a one-dimensional Bose gas in a periodic time-dependent harmonic trap. Journal of Physics A: Mathematical and Theoretical, 2018, 51 (18), pp.185001. ⟨10.1088/1751-8121/aab8a5⟩. ⟨hal-03279495⟩
  • Siwar Chibani, Michael Badawi, Thierry Loiseau, Christophe Volkringer, Laurent Cantrel, et al.. A DFT study of RuO4 interactions with porous materials: metal–organic frameworks (MOFs) and zeolites. Physical Chemistry Chemical Physics, 2018, Physical Chemistry Chemical Physics, 20, pp.16770. ⟨10.1039/C8CP01950A⟩. ⟨hal-02318983⟩
  • A. S. Zaytsev, S. A. Zaytsev, L. U. Ancarani, K. A. Kouzakov. Laser-Modified Coulomb Scattering States of an Electron in the Parabolic Quasi-Sturmian-Floquet Approach. Physical Review A, 2018, 97 (4), pp.043417. ⟨10.1103/PhysRevA.97.043417⟩. ⟨hal-03603497⟩
  • Yann Foucaud, Michael Badawi, Lev O. Filippov, Inna V. Filippova, Sébastien Lebègue. Surface Properties of Fluorite in Presence of Water: An Atomistic Investigation. Journal of Physical Chemistry B, 2018, 122 (26), pp.6829--6836. ⟨10.1021/acs.jpcb.8b02717⟩. ⟨hal-03603342⟩
  • Dmytro Shapoval, Maxym Dudka, Xavier Durang, Malte Henkel. Crossover between Diffusion-Limited and Reaction-Limited Regimes in the Coagulation\textendash Diffusion Process. Journal of Physics A: Mathematical and Theoretical, 2018, 51 (42), pp.425002. ⟨10.1088/1751-8121/aadd53⟩. ⟨hal-03603475⟩
  • Haohao Fu, Hong Zhang, Haochuan Chen, Xueguang Shao, Christophe Chipot, et al.. Zooming across the Free-Energy Landscape: Shaving Barriers, and Flooding Valleys. Journal of Physical Chemistry Letters, 2018, 9 (16), pp.4738--4745. ⟨10.1021/acs.jpclett.8b01994⟩. ⟨hal-03603345⟩
  • Saber Gueddida, Zeyin Yan, Iurii Kibalin, Ariste Bolivard Voufack, Nicolas Claiser, et al.. Joint refinement model for the spin resolved one-electron reduced density matrix of YTiO 3 using magnetic structure factors and magnetic Compton profiles data. Journal of Chemical Physics, 2018, 148 (16), pp.164106. ⟨10.1063/1.5022770⟩. ⟨hal-01795041⟩
  • Alessandro Dalpiaz, Valeria Ferretti, Valerio Bertolasi, Barbara Pavan, Antonio Monari, et al.. From Physical Mixtures to Co-Crystals: How the Coformers Can Modify Solubility and Biological Activity of Carbamazepine. Molecular Pharmaceutics, 2017, 15 (1), pp.268-278. ⟨10.1021/acs.molpharmaceut.7b00899⟩. ⟨hal-02184802⟩
  • Stefano Scopa, Dragi Karevski. One-dimensional Bose gas driven by a slow time-dependent harmonic trap. Journal of Physics A: Mathematical and Theoretical, 2017, 50 (42), pp.425301. ⟨10.1088/1751-8121/aa890f⟩. ⟨hal-03003410⟩
  • D. Karevski, G. m. Schütz. Conformal Invariance in Driven Diffusive Systems at High Currents. Physical Review Letters, 2017, 118 (3), ⟨10.1103/PhysRevLett.118.030601⟩. ⟨hal-03003571⟩
  • Fabien Lachaud, Christophe Jeandon, Antonio Monari, Xavier Assfeld, Marc Beley, et al.. New dyads using (metallo)porphyrins as ancillary ligands in polypyridine ruthenium complexes. Synthesis and electronic properties. Dalton Transactions, 2012, 41 (41), pp.12865. ⟨10.1039/C2DT31656K⟩. ⟨hal-02189256⟩
  • Padinhateeri Ranjith, David Lacoste, Kirone Mallick, J.-F. Joanny. Nonequilibrium self-assembly of a filament coupled to ATP/GTP hydrolysis. Biophysical Journal, 2009, 96 (6), pp.2146-2159. ⟨10.1016/j.bpj.2008.12.3920⟩. ⟨hal-03304925⟩
  • Stéphane Abriet, Dragi Karevski. Off equilibrium dynamics in the 3d-XY system. The European Physical Journal B - Condensed Matter and Complex Systems, 2004, 41, pp.79. ⟨10.1140/epjb/e2004-00297-3⟩. ⟨hal-00001622v2⟩

Communications dans un congrès

  • Stoimen Stoimenov, Malte Henkel. Meta-Schrödinger transformations. LT 14, Jun 2021, Sofia, Bulgaria. pp.411-421, ⟨10.1007/978-981-19-4751-3_37⟩. ⟨hal-03772907⟩
  • Malte Henkel. Quantum dynamics far from equilibrium: a case study in the spherical model. 14th International Workshop on Lie Theory and Its Applications in Physics, Jun 2021, Sofia, Bulgaria. pp.111-128, ⟨10.1007/978-981-19-4751-3_8⟩. ⟨hal-03551519⟩
  • Hélène Fischer, Stéphane Mangin, Thomas Hauet, Michel Hehn, Stéphane Heuraux, et al.. MAGNETIQUE and the Virtual Daum, two out-reach activities carried out in a research laboratory: what about researchers’ engagement in knowledge sharing?. Conférence Intermag, Apr 2021, Lyon, France. ⟨hal-03277111⟩
  • Ilya Yakavets, Henri-Pierre Lassalle, Igor Yankovsky, Antonio Monari, Francesca Ingrosso, et al.. Formation of inclusion complexes between temoporfin and β-cyclodextrins. Journées 2019 de la Société Française de Photobiologie : "Photobiologie sous le Soleil", Nov 2019, Paris, France. ⟨hal-02415859⟩
  • L. Mouawad, P.A. Hervieux, C. Dal Cappello, J. Pansanel, V. Robert, et al.. A quantum approach to calculate differential and total cross sections for electron impact ionization of molecular targets. 31st International Conference on Photonic, Electronic, and Atomic Collisions, Jul 2019, Deauville, France. pp.152074, ⟨10.1088/1742-6596/1412/15/152074⟩. ⟨hal-02870855⟩
  • L. Mouawad, P.A. Hervieuxt, C. Dal Cappello, J. Pansanel, V. Robert, et al.. Electron impact ionization of pyrimidine: differential and total cross sections. 31st International Conference on Photonic, Electronic, and Atomic Collisions, Jul 2019, Deauville, France. pp.152073, ⟨10.1088/1742-6596/1412/15/152073⟩. ⟨hal-02870854⟩
  • Polina Mikhel, Francesca Ingrosso, Alain Polguère. Towards a Multilingual Resource on the Language of Chemistry: a Lexical Network Approach: Scientific outreach vs Teaching, Perception and Communication in Chemistry. 47th IUPAC World Chemistry Congress, Jul 2019, Paris, France. ⟨hal-02486009⟩
  • Malte Henkel, Stoimen Stoimenov. Meta-conformal Invariance and Their Covariant Correlation Functions. 13th International Workshop on Lie Theory and Its Applications in Physics, Jun 2019, Varna, Bulgaria. pp.65-81, ⟨10.1007/978-981-15-7775-8_5⟩. ⟨hal-03034821⟩
  • Simon Albright, Michal Kuczynski. Beam based measurements of relative RF phase. 10th International Particle Accelerator Conference, May 2019, Melbourne, Australia. pp.THPRB066, ⟨10.18429/JACoW-IPAC2019-THPRB066⟩. ⟨hal-02277879⟩
  • B. Azambre, Michael Badawi, Laurent Cantrel, Mouheb Chebbi, Olivia Leroy, et al.. Iodine trapping by porous materials to mitigate radioactive releases to the environment. The 9th European Review Meeting on Severe Accident Research (ERMSAR 2019), Mar 2019, Prague, Czech Republic. ⟨hal-02923619⟩
  • Hicham Jabraoui, Ibrahim Khalil, Guillaume Maurin, Sébastien Lebègue, Karine Thomas, et al.. Computational Study of Phenol Adsorbed in Protonated Zeolites. 8èmes Journées de l'Association Française de l’Adsorption (AFA), Feb 2019, Dijon, France. ⟨hal-02017461⟩
  • S. Stoimenov, M. Henkel. Construction of meta-conformal algebras in $d$ spatial dimensions. 10th Jubilee International Physics Conference of the Balkan Physical Union, Aug 2018, Sofia, Bulgaria. pp.090026, ⟨10.1063/1.5091240⟩. ⟨hal-02066976⟩
  • Juan Martín Randazzo, Lorenzo Ugo Ancarani. Interaction Potential for a System of N Charged Particles Near a Spherical Interface. 22nd International Conference on Few-Body Problems in Physics, Jul 2018, Caen, France. pp.21-24, ⟨10.1007/978-3-030-32357-8_4⟩. ⟨hal-02458754⟩
  • Stefan Haacke, Li Liu, Edoardo Domenichini, Xavier Assfeld, Philippe Gros, et al.. Ultrafast excited state dynamics of NHC-Fe(II) complexes designed for light harvesting. Advances in Ultrafast Condensed Phase Physics, Apr 2018, Strasbourg, France. pp.28. ⟨hal-01898263⟩
  • Ibrahim Khalil, Hicham Jabraoui, Mickaël Badawi, Sébastien Lebègue, Karine Thomas, et al.. Design of an optimized zeotype material for biofuel purification by a combined experimental and theoretical approach. International conference of the French Group on Zeolite, Mar 2018, Cabourg, France. ⟨hal-02017324⟩
  • Lena Mouawad, Ziad El Bitar, Ahmad Osman, Mohamad Khalil, Paul Antoine Hervieux, et al.. Triply Differential Ionization Cross Sections of Atomic and Molecular Targets by Single Electron Impact. 5th International Conference on Advancements in Nuclear Instrumentation Measurement Methods and their Applications (ANIMMA 2017), Jun 2017, Liège, Belgium. pp.01012, ⟨10.1051/epjconf/201817001012⟩. ⟨hal-03603459⟩
  • Anna Maria Ferrari, Raphaela Demichelis, Fabien Pascale, Alessandro Meyer, Lorenzo Maschio, et al.. Quantum-mechanical simulation of the IR reflectance spectrum of Mn3Al2Si3O12 spessartine. PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010), Oct 2010, Kos, Greece. ⟨10.1063/1.4906741⟩. ⟨hal-01891694⟩

Poster de conférence

  • Eva Mocchetti, Arnaud Hecker, Benoit Guillot, Sandrine Mathiot, Franck Chauvat, et al.. First crystallographic study of a glutathione transferase from cyanobacteria. Twenty-Fifth Congress and General Assembly of the International Union of Crystallography, Aug 2021, Praha, Czech Republic. ⟨hal-03540310⟩
  • Elise Dumont, Chen-Hui Chan, Emmanuelle Bignon, François Dehez, Antonio Monari. Insights into DNA lesions formation and structural outcome by simulation tools. Fifteenth edition of the international Workshop on Radiation Damage to DNA, May 2018, Aussois, France. ⟨hal-02114267⟩
  • Chen-Hui Chan, Francois Dehez, Jean-Luc Ravanat, Thierry Douki, Antonio Monari, et al.. Theoretical insight into different repair rates of cyclobutane pyrimidine dimers. Fifteenth edition of the international Workshop on Radiation Damage to DNA, May 2018, Aussois, France. ⟨hal-02124572⟩

Chapitres d'ouvrage

  • Dragi Karevski, Gunter Schütz. Charge-Current Correlation Identities for Stochastic Interacting Particle Systems. From Particle Systems to Partial Differential Equations, pp.321-333, 2021, ⟨10.1007/978-3-030-69784-6_15⟩. ⟨hal-03326009⟩
  • Jean Christophe Tremblay. 5 Is there a unique way of localizing molecular orbitals, and why not. Complementary Bonding Analysis, De Gruyter, pp.113-128, 2021, ⟨10.1515/9783110660074-005⟩. ⟨hal-03331337⟩
  • Alessandro Genoni, Dylan Jayatilaka. 11 X-ray constrained wavefunction analysis with Tonto. Complementary Bonding Analysis, De Gruyter, pp.269-308, 2021, ⟨10.1515/9783110660074-011⟩. ⟨hal-03194075⟩
  • Samuele Giannini, Antoine Carof, Matthew Ellis, Orestis Ziogos, Jochen Blumberger. Chapter 6. From Atomic Orbitals to Nano-scale Charge Transport with Mixed Quantum/Classical Non-adiabatic Dynamics: Method, Implementation and Application. Multiscale Dynamics Simulations, Royal Society of Chemistry, pp.172-202, 2021, Theoretical and Computational Chemistry Series, ⟨10.1039/9781839164668-00172⟩. ⟨hal-03639746⟩
  • Claude Millot. Atomic Electric Multipole and Polarizability Models for C6X6 Molecules (X=F, Cl, Br). Alexander V. Glushkov; Olga Yu. Khetselius; Jean Maruani; Erkki Brändas. Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology, 33, Springer International Publishing, pp.113--132, 2021, Progress in Theoretical Chemistry and Physics, 978-3-030-68313-9 978-3-030-68314-6. ⟨10.1007/978-3-030-68314-6_6⟩. ⟨hal-03218562⟩
  • Natacha Gillet, Emmanuelle Bignon, Elise Dumont, Antonio Monari. CHAPTER 6. Influence of DNA Structure on Lesion Formation and Repair: Role of Modelling and Simulations. Improta, Roberto and Douki, Thierry. Comprehensive Series in Photochemical & Photobiological Sciences, Royal Society of Chemistry, pp.105--132, 2021, 978-1-83916-196-4. ⟨10.1039/9781839165580-00105⟩. ⟨hal-03786795⟩
  • Antonio Francés-Monerris, Natacha Gillet, Elise Dumont, Antonio Monari. DNA Photodamage and Repair: Computational Photobiology in Action. QM/MM Studies of Light-responsive Biological Systems, 31, Springer International Publishing, pp.293-332, 2020, Challenges and Advances in Computational Chemistry and Physics, ⟨10.1007/978-3-030-57721-6_7⟩. ⟨hal-03424121⟩
  • Simon Grabowsky, Alessandro Genoni, Sajesh P Thomas, Dylan Jayatilaka. The Advent of Quantum Crystallography: Form and Structure Factors from Quantum Mechanics for Advanced Structure Refinement and Wavefunction Fitting. Structure and Bonding, pp.1-80, 2020, ⟨10.1007/430_2020_62⟩. ⟨hal-02972990⟩
  • Stoimen Stoimenov, Malte Henkel. Meta-Conformal Invariance in the Directed Glauber-Ising Chain. Dobrev, Vladimir. Lie Theory and Its Applications in Physics, 335, Springer Singapore, pp.463--471, 2020, Springer Proceedings in Mathematics & Statistics, 9789811577741 9789811577758. ⟨10.1007/978-981-15-7775-8_37⟩. ⟨hal-03603487⟩
  • Peter Saalfrank, Florian Bedurke, Chiara Heide, Tillmann Klamroth, Stefan Klinkusch, et al.. Molecular attochemistry: Correlated electron dynamics driven by light. Advances in Quantum Chemistry, pp.15-50, 2020, ⟨10.1016/bs.aiq.2020.03.001⟩. ⟨hal-03331352⟩
  • Mounir Tarek. Molecular Dynamics Simulations of Lipid Membranes Electroporation. Electroporation Based Technologies and Treatments, 2019. ⟨hal-02415339⟩
  • M.J. Ambrosio, L.U. Ancarani. Double Ionization of Helium by Fast Electrons. Interdisciplinary Research on Particle Collisions and Quantitative Spectroscopy, 02, WORLD SCIENTIFIC, pp.153--176, 2019, 9789811211607 9789811211614. ⟨10.1142/9789811211614_0006⟩. ⟨hal-03603250⟩
  • Thibaud Etienne, Mariachiara Pastore. Charge Separation: From the topology of molecular electronic transitions to the dye/semiconductor interfacial energetics and kinetics. Dye-sensitized solar cells: Mathematical modeling, and materials design and optimization, Elsevier, pp.121-170, 2019, ⟨10.1016/B978-0-12-814541-8.00004-5⟩. ⟨hal-02083390⟩
  • Juan Martín Randazzo, Lorenzo Ugo Ancarani. Two-dimensional Sturmian basis set for bound state calculations. State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, 79, Elsevier, pp.79-95, 2019, Advances in Quantum Chemistry, ⟨10.1016/bs.aiq.2019.05.001⟩. ⟨hal-03603509⟩
  • Miriam Navarrete-Miguel, Javier Segarra-Martí, Antonio Francés-Monerris, Angelo Giussani, Pooria Farahani, et al.. Quantum chemistry of the excited state: recent trends in methods developments and applications. Angelo Albini; Stefano Protti. Photochemistry: 46, Royal Society of Chemistry Publishing, pp.28-77, 2018, 978-1-78801-336-9. ⟨10.1039/9781788013598-00028⟩. ⟨hal-02184567⟩
  • Malte Henkel, Stoimen Stoimenov. Infinite-Dimensional Metaconformal Symmetries: 1D Diffusion-Limited Erosion and Ballistic Transport in \\(1+2)\\ Dimensions. Dobrev, Vladimir. Quantum Theory and Symmetries with Lie Theory and Its Applications in Physics Volume 1, 263, Springer Singapore, pp.113--135, 2018, 9789811327148 9789811327155. ⟨10.1007/978-981-13-2715-5_6⟩. ⟨hal-03603427⟩
  • Gustavo Gasaneo, Lorenzo U. Ancarani. On the Laguerre Representation of Coulomb Functions and the Relation to Orthogonal Polynomials. Advances in Quantum Chemistry, 76, Elsevier, pp.79--101, 2018, 978-0-12-813002-5. ⟨10.1016/bs.aiq.2017.06.005⟩. ⟨hal-03603272⟩
  • Chunmei Liu, Jörn Manz, Jean Christophe Tremblay. From Molecular Symmetry Breaking to Symmetry Restoration by Attosecond Quantum Control. Yamanouchi, Kaoru and Martin, Philippe and Sentis, Marc and Ruxin, Li and Normand, Didier. Progress in Ultrafast Intense Laser Science XIV, 118, Springer International Publishing, pp.117--141, 2018, 978-3-030-03785-7 978-3-030-03786-4. ⟨10.1007/978-3-030-03786-4_7⟩. ⟨hal-03603448⟩
  • Olesya Mryglod, Bertrand Berche, Yurij Holovatch, Ralph Kenna. Complex-Network Approach for Visualizing and Quantifying the Evolution of a Scientific Topic. Information Visualization Techniques in the Social Sciences and Humanities, pp.106-120, 2018, ⟨10.4018/978-1-5225-4990-1.ch007⟩. ⟨hal-03331132⟩
  • Philippe Hapiot, Mustapha Abdelmoula, Xavier Assfeld, Jean Aupiais, Marc Baaden, et al.. Physicochimie : molécules, milieux : Rapport 2010 de conjoncture du Comité National de la Recherche Scientifique. RAPPORT DE CONJONCTURE 2010 du Comité national de la recherche scientifique, CNRS Editions, pp.243-263, 2010, 978-2-271-07263-4. ⟨hal-03977638⟩
  • Roberto Dovesi, Fabien Pascale, Claudio Zicovich-Wilson. The ab initio calculation of the vibrational spectrum of crystalline compounds; the role of symmetry and related computational aspects.. Beyond Standard Quantum Chemistry: Applications from Gas to Condensed Phases, 2007. ⟨hal-03424491⟩

Brevets

  • Stéphanie Grandemange, Antonio Monari, Philippe Gros, Pierre-François Cartron. Utilisation d'un composé organométallique en tant que qu'agent de déméthylation de l'ADN. France, N° de brevet: FR3088200. BioSiS. 2020. ⟨hal-02987504⟩

Pré-publications, Documents de travail

  • Michele Coppola, Zoubair Daouma, Malte Henkel. From Lindblad master equations to Langevin dynamics and back. 2023. ⟨hal-04114744⟩
  • Jean-Yves Fortin, MooYoung Choi. Stability condition of the steady oscillations in aggregation models with shattering process and self-fragmentation.. 2023. ⟨hal-04084416v2⟩
  • Michele Coppola, Zoubair Daouma, Malte Henkel. From Lindblad master equations to Langevin dynamics and back. 2023. ⟨hal-04077162⟩
  • Sébastien Fumeron, Bertrand Berche, Fernando Moraes. Geometric theory of topological defects: methodological developments and new trends. 2023. ⟨hal-03946649⟩
  • Valentin Anfray, Christophe Chatelain. Numerical evidences of a universal critical behavior of 2D and 3D random quantum clock and Potts models. 2022. ⟨hal-03914122⟩
  • Christophe Chatelain. Finite-Size Scaling of the majority-voter model above the upper critical dimension. 2022. ⟨hal-03834847v2⟩
  • Mounir Tarek, Audrey Deyawe Kongmeneck, Marina A Kasimova. Molecular determinants of the modulation of the VSD-PD coupling mechanism of the KV7.1 channel by the KCNE1 ancillary subunits. 2021. ⟨hal-03453878⟩
  • Audrey Deyawe Kongmeneck, Marina A Kasimova, Mounir Tarek. Modulation of the IK S channel by PIP 2 requires two binding sites per monomer. 2021. ⟨hal-03453880⟩
  • D. Boose, Jean-Yves Fortin, J.M. M Luck. Quantum scattering by a disordered target - The mean cross section. 2021. ⟨hal-02413552v2⟩
  • Zeynep Pinar Haslak, Sabrina Zareb, Ilknur Dogan, Viktorya Aviyente, Gérald Monard. Using Atomic Charges to Describe the pKa of Carboxylic Acids. 2021. ⟨hal-03259113⟩
  • Eleftherios Zarkadas, Hong Zhang, Wensheng Cai, Gregory Effantin, Jonathan Perot, et al.. The binding of palonosetron and other antiemetic drugs to the serotonin 5-HT3 receptor. 2021. ⟨hal-03102037⟩
  • Thierry Gourieux, Raphaël Leone. On the interplay between Noether's theorem and the theory of adiabatic invariants. 2020. ⟨hal-03070734v2⟩
  • Gunter Hermann, Vincent Pohl, Gopal Dixit, Jean Christophe Tremblay. Probing Electronic Fluxes via Time-Resolved X-ray Scattering. 2019. ⟨hal-02267300⟩
  • Loïc Turban. Random sequential adsorption of k-mers on the fully-connected lattice: probability distributions and extreme value statistics. 2019. ⟨hal-02264130⟩
  • Raphaël Leone. On the parallel transport in quantum mechanics with an application to three-state systems. 2019. ⟨hal-02062626⟩
  • Thibaud Etienne, Mariachiara Pastore. Charge separation: From the topology of molecular electronic transitions to the dye/semiconductor interfacial energetics and kinetics. 2018. ⟨hal-01937936⟩
  • Alain Audouard, Jean-Yves Fortin. Do Fourier analysis yield reliable amplitude of quantum oscillations?. 2018. ⟨hal-01784478⟩
  • Raphaël Leone. On the wonderfulness of Noether's theorems, 100 years later, and Routh reduction. 2018. ⟨hal-01758290v2⟩
  • Jean-Yves Fortin. Modified stochastic fragmentation of an interval as an ageing process. 2018. ⟨hal-01695575⟩

Thèses

  • Valentin Anfray. Etude numérique du point critique de systèmes quantiques de spin désordonnés en dimensions élevées. Physique [physics]. Université de Lorraine, 2022. Français. ⟨NNT : 2022LORR0127⟩. ⟨tel-04015676⟩
  • Ebenezer Kemgang. Dipolar particles under external fields. Physics [physics]. Université de Lorraine, 2022. English. ⟨NNT : 2022LORR0099⟩. ⟨tel-03887327⟩
  • Gamze Tanriver. Molecular modeling of Bcl-xL post-translational modifications and of keteniminium salts. Chemical Sciences. Université de Lorraine; Boǧaziçi üniversitesi (Istanbul), 2021. English. ⟨NNT : 2021LORR0302⟩. ⟨tel-03703094⟩
  • Tanguy Saïbi. Symmetry breaking of biofilaments. Physics [physics]. Université de Lorraine, 2021. English. ⟨NNT : 2021LORR0213⟩. ⟨tel-03652794⟩
  • Erna K Wieduwilt. Quantum mechanics-based methods for the refinement of crystal structures and the analysis of non-covalent interactions. Chemical Sciences. Université de Lorraine, 2021. English. ⟨NNT : 2021LORR0167⟩. ⟨tel-03451003⟩
  • Cécilia Hognon. Modélisation et simulation moléculaire pour la compréhension des processus biologiques fondamentaux et le développement de nouveaux agents thérapeutiques contre le cancer et la Covid-19. Biologie cellulaire. Université de Lorraine, 2021. Français. ⟨NNT : 2021LORR0233⟩. ⟨tel-03508945⟩
  • Claude Dimo Panjio. Étude des modèles de Richardson-Gaudin de spin-½ avec champ magnétique arbitraire. Physique mathématique [math-ph]. Université de Lorraine, 2021. Français. ⟨NNT : 2021LORR0154⟩. ⟨tel-03418876⟩
  • Alekos Segalina. Computational modeling of photoactive materials and heterointerfaces for solar energy conversion. Chemical Sciences. Université de Lorraine, 2020. English. ⟨NNT : 2020LORR0284⟩. ⟨tel-03285124⟩
  • Audrey Deyawe Kongmeneck. Investigation of activation and coupling mechanisms of the voltage-gated potassium channel KV7.1 in cardiomyocytes using computational methods. Biochemistry, Molecular Biology. Université de Lorraine, 2020. English. ⟨NNT : 2020LORR0175⟩. ⟨tel-03153171⟩
  • Abdallah Ammar. Représentation des états du continuum par des gaussiennes complexes : application aux processus d’ionisation atomiques et moléculaires. Physique Quantique [quant-ph]. Université de Lorraine, 2020. Français. ⟨NNT : 2020LORR0173⟩. ⟨tel-03150935⟩
  • Philippe Scheid. Investigation of light–induced ultrafast magnetization dynamics using ab initio methods. Physics [physics]. Université de Lorraine, 2020. English. ⟨NNT : 2020LORR0166⟩. ⟨tel-03133163⟩
  • Syrine Daoudi. Approches théoriques pour les cellules photovoltaïques : étude des effets de substitution, du greffage et de la géométrie sur les propriétés optiques des sensibilisateurs. Chimie théorique et/ou physique. Université de Lorraine; Université de Tunis El Manar, 2020. Français. ⟨NNT : 2020LORR0041⟩. ⟨tel-02949213⟩
  • Zeynep Pinar Haslak. Computational approaches to assess the binding properties of ligands : the case of the NMDA receptor. Chemical Sciences. Université de Lorraine; Boǧaziçi üniversitesi (Istanbul), 2019. English. ⟨NNT : 2019LORR0240⟩. ⟨tel-02555710⟩
  • Youssef Berro. Design of Optimized Catalysts for Biomass Upgrading using a Theoretical/Experimental Approach. Chemical Sciences. Université de Lorraine; Université libanaise, 2019. English. ⟨NNT : 2019LORR0137⟩. ⟨tel-02499207⟩
  • Stefano Scopa. Non-equilibrium dynamics of driven low-dimensional quantum systems. General Physics [physics.gen-ph]. Université de Lorraine, 2019. English. ⟨NNT : 2019LORR0084⟩. ⟨tel-02351593⟩
  • Yannis Brun. Corrélations dans les systèmes quantiques inhomogènes à une dimension. Physique Quantique [quant-ph]. Université de Lorraine, 2019. Français. ⟨NNT : 2019LORR0094⟩. ⟨tel-02393790⟩
  • Hicham Jabraoui. Étude théorique de l'adsorption sélective du phénol par des matériaux zéolithiques pour la purification des biocarburants. Chimie. Université de Lorraine, 2019. Français. ⟨NNT : 2019LORR0044⟩. ⟨tel-02328052⟩
  • Ludovic Spiteri. Self-assembly of dipolar particles. Physics [physics]. Université de Lorraine, 2018. English. ⟨NNT : 2018LORR0261⟩. ⟨tel-02104452⟩
  • Frankbelson dos Santos Azevedo. Contribution to the Study of Topological Defects and their Applications in Optics. Optics [physics.optics]. Université de Lorraine, 2018. English. ⟨NNT : 2018LORR0198⟩. ⟨tel-02000753⟩
  • Ali Abboud. Prédiction et simulation numérique de nouveaux matériaux à deux dimensions. Physique [physics]. Université de Lorraine, 2018. Français. ⟨NNT : 2018LORR0145⟩. ⟨tel-01936303⟩
  • Julien Claudot. Développements et applications de méthodes pour la description de l’énergie de corrélation dans les molécules et les solides. Physique [physics]. Université de Lorraine, 2018. Français. ⟨NNT : 2018LORR0073⟩. ⟨tel-01920690⟩
  • Sabah Obeid. Étude théorique de l'ionisation simple de la molécule H3+ : application des fonction d'onde tri-centriques du continuum électroniques et états liés. Physique Atomique [physics.atom-ph]. Université de Lorraine, 2018. Français. ⟨NNT : 2018LORR0084⟩. ⟨tel-01870133⟩

Habilitations à diriger des recherches

  • Sébastien Fumeron. Transport phenomena in the presence of curvature and torsion: from cosmology to functional materials. Condensed Matter [cond-mat]. Université de Lorraine; École doctorale C2MP - Chimie mécanique matériaux physique (Lorraine), 2022. ⟨tel-03607594⟩
  • Francois Dehez. DÉCRYPTAGE DE LA DYNAMIQUE DE SYSTÈMES BIOMOLÉCULAIRES PAR SIMULATIONS NUMÉRIQUES. Chimie théorique et/ou physique. Université de Lorraine (UL), 2021. ⟨tel-03461099⟩
  • Dario Rocca. RANDOM PHASE APPROXIMATION AND BEYOND: FROM THEORY TO REALISTIC MATERIALS. Theoretical and/or physical chemistry. Université de Lorraine, 2020. ⟨tel-02979044⟩
  • Michael Badawi. Modélisation ab initio de matériaux pour des applications en adsorption, catalyse et flottation. Chimie théorique et/ou physique. Université de Lorraine, 2019. ⟨tel-03003789⟩
  • Antonio Monari. Theoretical Photophysics and Photochemistry in Complex Biological Environments: From the Induction of DNA Damages to the Rationalization of Their Biological Effects. Chemical Sciences. Université de Lorraine, 2018. ⟨tel-02196994⟩
  • Dragi Karevski. Ising Quantum Chains. Statistical Mechanics [cond-mat.stat-mech]. Université Henri Poincaré - Nancy I, 2005. ⟨hal-00113500⟩

Catégories : Enseignant / Chercheur