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  • Alexandre Delort, Grazia Cottone, Thérèse Malliavin, Martin Michael Müller. Conformational Space of the Translocation Domain of Botulinum Toxin: Atomistic Modeling and Mesoscopic Description of the Coiled-Coil Helix Bundle. International Journal of Molecular Sciences, 2024, Special Issue Molecular Dynamics Simulations and Structural Analysis of Protein, 25 (5), pp.2481. ⟨10.3390/ijms25052481⟩. ⟨hal-04469786⟩
  • Giacomo Prampolini, Vishal Porwal, Antoine Carof, Francesca Ingrosso. Tautomeric contributions to the absorption spectrum of [2,2′-bipyridyl]-3,3′-diol in water unveiled by molecular dynamics with accurate quantum mechanically derived force-fields. Journal of Molecular Liquids, 2024, 396, pp.123898. ⟨10.1016/j.molliq.2023.123898⟩. ⟨hal-04384063⟩
  • Fabien Pascale, Mariachiara Pastore, Klaus Doll, Roberto Dovesi. On the role of the exact Hartree–Fock exchange in determining the Jahn–Teller energy splitting and electronic band gap in the KBF3 (B=Sc, Ti, Fe, Co, Cr and Cu) perovskites. A quantum mechanical investigation. Chemical Physics Letters, 2024, 836, pp.141053. ⟨10.1016/j.cplett.2023.141053⟩. ⟨hal-04445970⟩
  • Mariachiara Pastore, Stefano Caramori, Philippe Gros. Iron-Sensitized Solar Cells (FeSSCs). Accounts of Chemical Research, 2024, ⟨10.1021/acs.accounts.3c00613⟩. ⟨hal-04434634⟩
  • William Mackrodt, Alexander Platonenko, Fabien Pascale, Roberto Dovesi. The energies and charge and spin distributions in the low-lying levels of singlet and triplet N2V defects in diamond from direct variational calculations of the excited states. Journal of Chemical Physics, 2024, 160 (3), ⟨10.1063/5.0178893⟩. ⟨hal-04445977⟩
  • Romain Amador, Jean-Jacques Vasseur, Gabriel Birkuš, Emmanuelle Bignon, Antonio Monari, et al.. Synthesis of Original Cyclic Dinucleotide Analogues Using the Sulfo-click Reaction. Organic Letters, 2024, 26 (4), pp.819-823. ⟨10.1021/acs.orglett.3c03908⟩. ⟨hal-04426596⟩
  • Lawrence Conrad, Isaac Alcón, Jean Christophe Tremblay, Beate Paulus. Mechanistic Insights into Electronic Current Flow through Quinone Devices. Nanomaterials, 2023, 13 (24), pp.3085. ⟨10.3390/nano13243085⟩. ⟨hal-04460861⟩
  • Abir Boublia, Zahir Guezzout, Nacerddine Haddaoui, Michael Badawi, Ahmad Darwish, et al.. The curious case of polyaniline-graphene nanocomposites: a review on their application as exceptionally conductive and gas sensitive materials. Critical Reviews in Solid State and Materials Sciences, 2023, pp.1-25. ⟨10.1080/10408436.2023.2274900⟩. ⟨hal-04308872⟩
  • Ayoub Daouli, Jérôme Rey, El Hassane Lahrar, Valentin Valtchev, Michael Badawi, et al.. Ab Initio Screening of Divalent Cations for CH4, CO2, H2, and N2 Separations in Chabazite Zeolite. Langmuir, 2023, 39 (45), pp.15962-15973. ⟨10.1021/acs.langmuir.3c01882⟩. ⟨hal-04295506⟩
  • Valeria Conti Nibali, Francesco Sacchetti, Alessandro Paciaroni, Caterina Petrillo, Mounir Tarek, et al.. Intra-protein interacting collective modes in the terahertz frequency region. Journal of Chemical Physics, 2023, 159 (16), ⟨10.1063/5.0142381⟩. ⟨hal-04327879⟩
  • Vishal Kumar Porwal, Antoine Carof, Francesca Ingrosso. Hydration effects on the vibrational properties of carboxylates: From continuum models to QM/MM simulations. Journal of Computational Chemistry, 2023, 44 (23), pp.1898-1911. ⟨10.1002/jcc.27171⟩. ⟨hal-04153406⟩
  • Nathan Pichot, Jean Wilfried Hounfodji, Michael Badawi, Valentin Valtchev, Svetlana Mintova, et al.. Products and coke shape-selectivity during anisole disproportionation over HZSM-5. Applied Catalysis A : General, 2023, 665, pp.119352. ⟨10.1016/j.apcata.2023.119352⟩. ⟨hal-04298060⟩
  • Sara Zein, Marie-Claude Bordage, Hoang Ngoc Tran, Giovanni Macetti, Alessandro Genoni, et al.. Monte Carlo simulations of electron interactions with the DNA molecule: A complete set of physics models for Geant4-DNA simulation toolkit. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2023, 542, pp.51-60. ⟨10.1016/j.nimb.2023.06.004⟩. ⟨hal-04131796⟩
  • G. Breuil, Thibaud Etienne, Benjamin Lasorne. Bright-to-dark-to-bright photoisomerisation in a forked (phenylene ethynylene) dendrimer prototype and its building blocks: a new mechanistic shortcut for excitation-energy transfer?. The European Physical Journal. Special Topics, 2023, 232 (13), pp.2101-2115. ⟨10.1140/epjs/s11734-023-00816-6⟩. ⟨hal-04295091⟩
  • Lorenzo Ugo Ancarani, Federica Agostini, Maxence Lepers. Quantum dynamics in molecular systems. The European Physical Journal. Special Topics, 2023, ⟨10.1140/epjs/s11734-023-00959-6⟩. ⟨hal-04205753⟩
  • S. Petry, Jean Christophe Tremblay, J. Götze. Impact of Structure, Coupling Scheme, and State of Interest on the Energy Transfer in CP29. Journal of Physical Chemistry B, 2023, 127 (33), pp.7207-7219. ⟨10.1021/acs.jpcb.3c01012⟩. ⟨hal-04460855⟩
  • Sucharita Giri, Gopal Dixit, Jean Christophe Tremblay. Attosecond charge migration in heterocyclic five-membered rings. The European Physical Journal. Special Topics, 2023, Advances in Quantum Chemistry, 232 (12), pp.1935-1943. ⟨10.1140/epjs/s11734-023-00942-1⟩. ⟨hal-04460865⟩
  • Alessandro Genoni. Elucidating the nature of chemical bonds in a coordination compound through quantum crystallographic techniques. Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials [2014-..], 2023, 79 (4), pp.253-254. ⟨10.1107/S2052520623006364⟩. ⟨hal-04205343⟩
  • Angelo Spinello, Luisa D’anna, Emmanuelle Bignon, Tom Miclot, Stéphanie Grandemange, et al.. Mechanism of the covalent inhibition of human transmembrane protease serine 2 as an original antiviral strategy. Journal of Physical Chemistry B, 2023, 127 (28), pp.6287-6295. ⟨10.1021/acs.jpcb.3c02910⟩. ⟨hal-04258941⟩
  • Fiorella Lucarini, Jennifer Fize, Adina Morozan, Federico Droghetti, Euro Solari, et al.. Electro- and photochemical H2 generation by Co(II) polypyridyl-based catalysts bearing ortho-substituted pyridines. Sustainable Energy & Fuels, 2023, 7 (3), pp.3384-3394. ⟨10.1039/d3se00295k⟩. ⟨hal-04137967⟩
  • Ibrahima Goudiaby, Thérèse E Malliavin, Eva Mocchetti, Sandrine Mathiot, Samir Acherar, et al.. New crystal form of human neuropilin-1 b1 fragment with six electrostatic mutations complexed with KDKPPR peptide ligand. Molecules, 2023, 28 (14), pp.5603. ⟨10.3390/molecules28145603⟩. ⟨hal-04173135⟩
  • Sajjad Ghojavand, Eddy Dib, Jérôme Rey, Ayoub Daouli, Edwin Clatworthy, et al.. Interplay between alkali-metal cations and silanol sites in nanosized CHA zeolite: implications for CO2 adsorption. Communications Chemistry, 2023, 6, pp.134. ⟨10.1038/s42004-023-00918-1⟩. ⟨hal-04283478⟩
  • Antonii Zhadan, Antoine Carof, Vincent Sarou-Kanian, Leire del Campo, Lionel Cosson, et al.. Study of Speciation and Transport Properties for Different Compositions of Carbonates in Li 2 CO 3 – Na 2 CO 3 and Li 2 CO 3 – K 2 CO 3 Binary Systems at High Temperature in Molten State. Journal of Physical Chemistry C, 2023, 127 (23), pp.11186-11194. ⟨10.1021/acs.jpcc.3c01226⟩. ⟨hal-04153425⟩
  • V. Loianno, M. Pannico, F.S. Gentile, Fabien Pascale, G. Mensitieri, et al.. The behavior of water molecules in the nanocavities of the HKUST-1 framework: A combined quantum mechanical and vibrational spectroscopy investigation. Materials Today Chemistry, 2023, 30, pp.101605. ⟨10.1016/j.mtchem.2023.101605⟩. ⟨hal-04445999⟩
  • Emmanuelle Bignon, Angelo Spinello, Tom Miclot, Luisa D’anna, Cosimo Ducani, et al.. Predicting the three-dimensional structure of the c-KIT proto-oncogene promoter and the dynamics of its strongly coupled guanine quadruplexes. Journal of Physical Chemistry Letters, 2023, 14 (20), pp.4704-4710. ⟨10.1021/acs.jpclett.3c00765⟩. ⟨hal-04258965⟩
  • Javier Quílez-Bermejo, Sergio García-Dalí, Ayoub Daouli, Andrea Zitolo, Rafael L.S. Canevesi, et al.. Advanced Design of Metal Nanoclusters and Single Atoms Embedded in C 1 N 1 ‐Derived Carbon Materials for ORR, HER, and OER. Advanced Functional Materials, 2023, 33 (21), pp.2300405. ⟨10.1002/adfm.202300405⟩. ⟨hal-04146229⟩
  • Saly Hawila, Florian Massuyeau, Romain Gautier, Alexandra Fateeva, Sébastien Lebègue, et al.. Tuning the 1D-2D dimensionality upon ligand exchange in silver thiolate coordination polymers with photoemission switching. Journal of materials chemistry‎ B, 2023, 11 (18), pp.3979. ⟨10.1039/d3tb00537b⟩. ⟨hal-04108182⟩
  • Javier Cerezo, Sheng Gao, Nicola Armaroli, Francesca Ingrosso, Giacomo Prampolini, et al.. Non-Phenomenological Description of the Time-Resolved Emission in Solution with Quantum–Classical Vibronic Approaches—Application to Coumarin C153 in Methanol. Molecules, 2023, 28 (9), pp.3910. ⟨10.3390/molecules28093910⟩. ⟨hal-04297245⟩
  • David Siniscalco, Grégory Francius, Mounir Tarek, Semiha Kevser Bali, Olivier Laprévote, et al.. Molecular Insights for Alzheimer’s Disease: An Unexplored Storyline on the Nanoscale Impact of Nascent Aβ 1–42 toward the Lipid Membrane. ACS Applied Materials & Interfaces, 2023, 15 (14), pp.17507-17517. ⟨10.1021/acsami.2c22196⟩. ⟨hal-04245557⟩
  • Emmanuelle Bignon, Stéphanie Grandemange, Elise Dumont, Antonio Monari. How SARS-CoV-2 alters the regulation of gene expression in infected cells. Journal of Physical Chemistry Letters, 2023, 14 (13), pp.3199-3207. ⟨10.1021/acs.jpclett.3c00582⟩. ⟨hal-04258968⟩
  • Mohamed Yassine Fatihi, Saber Gueddida, Abdellatif Hasnaoui, Sébastien Lebègue, Mariachiara Pastore. First‐Principles Modeling of the Adsorption Mechanism of Carboxylic and Phosphonic Acids onto Pristine and Defective Delafossite CuAlO 2 Surfaces. physica status solidi (b), 2023, 260 (10), ⟨10.1002/pssb.202200611⟩. ⟨hal-04297272⟩
  • 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, 15 (7), pp.e202201327. ⟨10.1002/cctc.202201327⟩. ⟨hal-04048828⟩
  • 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, 2023, 16, pp.4288-4301. ⟨10.1039/D2SC05971A⟩. ⟨hal-04049604⟩
  • 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⟩
  • Y. Foucaud, Azza Ben Jannet, Stefano Caramori, Rafael Canevesi, Moncef Said, et al.. Hydration mechanisms of tungsten trioxide revealed by water adsorption isotherms and first-principles molecular dynamics simulations. Journal of Physical Chemistry C, 2023, 127 (11), pp.5584-5596. ⟨10.1021/acs.jpcc.2c08931⟩. ⟨hal-04278825⟩
  • Shuo Chen, Saber Gueddida, Michael Badawi, Sébastien Lebègue, Jean-Marc Giraudon, et al.. Unravelling the critical role of silanol in Pt/SiO2 for room temperature HCHO oxidation: An experimental and DFT study. Applied Catalysis B: Environmental, 2023, Applied Catalysis B: Environmental, 331, pp.122672. ⟨10.1016/j.apcatb.2023.122672⟩. ⟨hal-04249843⟩
  • Dorian Dupommier, Michel Boisbrun, Gerald Monard, Corinne Comoy. Unexplored Vinylic-Substituted 5-Benzylidenethiazolidine-2,4-diones: Synthesis and DFT/NMR Stereochemical Assignment. Journal of Organic Chemistry, 2023, 88 (6), pp.3724-3739. ⟨10.1021/acs.joc.2c02996⟩. ⟨hal-04186308⟩
  • 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⟩
  • 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⟩
  • Fabien Pascale, Sami Mustapha, Philippe D’arco, Roberto Dovesi. The d Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF3 Perovskite as a Test Case. Materials, 2023, 16 (4), pp.1532. ⟨10.3390/ma16041532⟩. ⟨hal-04446009⟩
  • 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⟩
  • Cécilia Hognon, Emmanuelle Bignon, Antonio Monari, Marco Marazzi, Cristina Garcia-Iriepa. Revealing the Molecular Interactions between Human ACE2 and the Receptor Binding Domain of the SARS-CoV-2 Wild-Type, Alpha and Delta Variants. International Journal of Molecular Sciences, 2023, 24 (3), pp.2517. ⟨10.3390/ijms24032517⟩. ⟨hal-04150197⟩
  • Aniket Rath, Vittorio Vitale, Sara Murciano, Matteo Votto, Jérôme Dubail, et al.. Entanglement Barrier and its Symmetry Resolution: Theory and Experimental Observation. PRX Quantum, 2023, 4 (1), pp.010318. ⟨10.1103/PRXQuantum.4.010318⟩. ⟨hal-04266210⟩
  • 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⟩
  • Joharimanitra Randrianandraina, Michael Badawi, Christophe Ramseyer, Bruno Cardey, Jean-Emmanuel Groetz, et al.. Effect of the water coverage on the interaction of O 2 and H 2 with the Na-LTA zeolite by first-principles simulations. Inorganic Chemistry Frontiers, 2023, 10 (2), pp.383-395. ⟨10.1039/d2qi01280d⟩. ⟨hal-04226791⟩
  • 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⟩
  • Federico Coppola, Martina Nucci, Marco Marazzi, Dario Rocca, Mariachiara Pastore. Norbornadiene/Quadricyclane System in the Spotlight: The Role of Rydberg States and Dynamic Electronic Correlation in a Solar‐Thermal Building Block. ChemPhotoChem, 2023, 7 (4), ⟨10.1002/cptc.202200214⟩. ⟨hal-04297323⟩
  • Wojciech Szlasa, Olga Michel, Natalia Sauer, Vitalij Novickij, Damian Lewandowski, et al.. Nanosecond pulsed electric field suppresses growth and reduces multi-drug resistance effect in pancreatic cancer. Scientific Reports, 2023, 13, ⟨10.1038/s41598-023-27605-4⟩. ⟨hal-04325923⟩
  • 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⟩
  • D. Gemeri, J.C. Tremblay, H. Bahmann. Electronic structure in organic dye-sensitized solar cells: Insight from density functional theory and electron dynamics. Advances in Quantum Chemistry, 2023, Advances in Quantum Chemistry, 88, pp.329-350. ⟨10.1016/bs.aiq.2023.03.009⟩. ⟨hal-04460874⟩
  • Neveen Atallah, Maged El-Kemary, Fabien Pascale, Khaled El-Kelany. Extraordinary piezoelectric effect induced in two-dimensional rare earth monochalcogenides via reducing system dimensionality. Journal of Materiomics, 2023, 9 (1), pp.72-81. ⟨10.1016/j.jmat.2022.09.002⟩. ⟨hal-04446021⟩
  • Fabien Pascale, Neveen Atallah, Khaled El-Kelany, Klaus Doll, Roberto Dovesi. The role of the A monovalent cation in the AVF 3 perovskite series. A quantum mechanical investigation. Physical Chemistry Chemical Physics, 2023, 25 (18), pp.12961-12973. ⟨10.1039/D3CP00181D⟩. ⟨hal-04446016⟩
  • Audrey Deyawe Kongmeneck, Marina A Kasimova, Mounir Tarek. Modulation of the IKS channel by PIP2 requires two binding sites per monomer. BBA Advances, 2023, 3, pp.100073. ⟨10.1016/j.bbadva.2023.100073⟩. ⟨hal-04325911⟩
  • 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⟩
  • Jean-Yves Fortin, MooYoung Choi. Stability condition of the steady oscillations in aggregation models with shattering process and self-fragmentation.. Journal of Physics A: Mathematical and Theoretical, 2023, 56, pp.385004. ⟨10.1088/1751-8121/acf3b9⟩. ⟨hal-04084416v3⟩
  • 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⟩
  • Federico Droghetti, Agnese Amati, Fabien Pascale, Aurélien Crochet, Mariachiara Pastore, et al.. Catalytic CO 2 Reduction with Heptacoordinated Polypyridine Complexes: Switching the Selectivity via Metal Replacement. ChemSusChem, In press, ⟨10.1002/cssc.202300737⟩. ⟨hal-04297231⟩
  • Sébastien Fumeron, Bertrand Berche, Fernando Moraes. Geometric theory of topological defects: methodological developments and new trends. Liquid Crystals Reviews, 2023, 9 (2), pp.85-110. ⟨10.1080/21680396.2022.2163515⟩. ⟨hal-03946649⟩
  • K. Boukair, J. Marcos Salazar, Guy Weber, M. Badawi, S. Ouaskit, et al.. Toward the development of sensors for lung cancer: the adsorption of 1-propanol on hydrophobic zeolites. Journal of Chemical Physics, In press, ⟨10.1063/5.0168230⟩. ⟨hal-04255046⟩
  • I Bouchoule, Jerome Dubail, Léa Dubois, Dimitri M. Gangardt. Relaxation of phonons in the Lieb-Liniger gas by dynamical refermionization. Physical Review Letters, 2023, 130 (14), pp.140401. ⟨10.1103/PhysRevLett.130.140401⟩. ⟨hal-03699817⟩
  • 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⟩
  • Stefano Scopa, Dragi Karevski. Scaling of fronts and entanglement spreading during a domain wall melting. Eur.Phys.J.ST, 2023, 232, pp.1763-1781. ⟨10.1140/epjs/s11734-023-00845-1⟩. ⟨hal-04054053⟩
  • 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⟩
  • Jean Christophe Tremblay, Ambre Blanc, Pascal Krause, Sucharita Giri, Gopal Dixit. Probing Electronic Symmetry Reduction during Charge Migration via Time‐Resolved X‐Ray Diffraction. ChemPhysChem, 2022, 24 (2), ⟨10.1002/cphc.202200463⟩. ⟨hal-04460878⟩
  • 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⟩
  • Fabien Pascale, Klaus Doll, Francesco Silvio Gentile, Roberto Dovesi. How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds. Journal of Computational Chemistry, 2022, 44 (2), pp.65-75. ⟨10.1002/jcc.27015⟩. ⟨hal-04446013⟩
  • 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⟩
  • 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 (14), pp.144105. ⟨10.1063/5.0105308⟩. ⟨hal-03774088⟩
  • 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⟩
  • Ambre Blanc, Antonio Monari, Jean Christophe Tremblay. A posteriori localization of many‐body excited states through simultaneous diagonalization. Journal of Computational Chemistry, 2022, 44 (2), pp.105-116. ⟨10.1002/jcc.27019⟩. ⟨hal-04460876⟩
  • Sucharita Giri, Jean Christophe Tremblay, Gopal Dixit. Probing the effect of molecular structure saddling on ultrafast charge migration via time-resolved x-ray diffraction. Physical Review A, 2022, 106 (3), pp.033120. ⟨10.1103/PhysRevA.106.033120⟩. ⟨hal-04460885⟩
  • 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⟩
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  • 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⟩
  • 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⟩
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  • 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⟩
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  • 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⟩
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  • 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⟩
  • 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⟩
  • 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⟩
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  • 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⟩
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  • 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⟩
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  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
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  • 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⟩
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  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • P. Ruggiero, Y. Brun, J. Dubail. Conformal field theory on top of a breathing one-dimensional gas of hard core bosons. SciPost Phys., 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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. The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2019, 73 (4), pp.76. ⟨10.1140/epjd/e2019-90348-1⟩. ⟨hal-02097432⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
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  • 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⟩
  • 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⟩
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  • 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⟩
  • 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⟩
  • 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⟩
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  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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

  • Andreea Pasc, Antonio Monari. Beyond PDT: from molecular switches to photothermal agents. 4ème Journée Française sur la Thérapie Photodynamique, Nov 2023, Paris, France. ⟨hal-04475029⟩
  • Wagner da Rocha, Carlile Lavor, Leo Liberti, Thérèse Malliavin. Pseudo-dihedral Angles in Proteins Providing a New Description of the Ramachandran Map. International Conference on Geometric Science of Information, Aug 2023, Saint-Malo, France. pp.511-519, ⟨10.1007/978-3-031-38299-4_53⟩. ⟨hal-04185420⟩
  • Simon B Hengeveld, Mathieu Merabti, Fabien Pascale, Thérèse E Malliavin. A Study on the Covalent Geometry of Proteins and Its Impact on Distance Geometry. 6th International Conference on Geometric Science of Information (GSI'23), Aug 2023, Saint Malo, France. pp.520-530, ⟨10.1007/978-3-031-38299-4_54⟩. ⟨hal-04183511⟩
  • Jeremy Pecourneau, Raul Losantos, Antonio Monari, Stéphane Parant, Yann Bernhard, et al.. Cyclocurcumin analogues triggering photoassisted therapies. 28ème IUPAC Symposium on Photochemistry - PhotoIUPAC, Jul 2022, Amsterdam (NETHERLANDS), Netherlands. ⟨hal-04474320⟩
  • Jeremy Pecourneau, Raul Losantos, Antonio Monari, Stéphane Parant, Yann Bernhard, et al.. Perturbation de la fluidité membranaire par la réponse photoinduite d’analogues biomimétiques de la cyclocurcumine. 1ère Journée Scientifique SCF-GFP Grand-Est, Jul 2022, Besancon, France. ⟨hal-04474365⟩
  • Jeremy Pecourneau, Raul Losantos, Antonio Monari, Axel Gansmuller, Stéphane Parant, et al.. Synthesis and photoswitching properties of bioinspired dissymmetric gamma-pyrone, analogue of cyclocurcumin. SECO 58, Sep 2021, Bussang (Vosges), France. ⟨hal-04474343⟩
  • 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

  • Aurane Froux, Emmanuelle Bignon, Guillaume Harlé, Stéphanie Grandemange, Antonio Monari. A moveable feast. Molecular modeling and simulation unraveling cross-talks between RNA structure and its biological role. RNA Structure and Function, 14, Springer International Publishing, pp.279-294, 2023, RNA Technologies, ⟨10.1007/978-3-031-36390-0_13⟩. ⟨hal-04316714⟩
  • Shu-Yu Huang, Chi-Fon Chang, Jung-Hsin Lin, Thérèse Malliavin. Exploration of Conformations for an Intrinsically Disordered Protein. Frank Nielsen; Frédéric Barbaresco. Geometric Science of Information : 6th International Conference, GSI 2023, St. Malo, France, August 30 – September 1, 2023, Proceedings, Part II, 14072, Springer Nature Switzerland, pp.531-540, 2023, Lecture Notes in Computer Science, 978-3-031-38299-4. ⟨10.1007/978-3-031-38299-4_55⟩. ⟨hal-04184686⟩
  • Alessandra Forni, Alessandro Genoni, Stefano Pieraccini, Maurizio Sironi. Valence Bond Description of Halogen Bonding. Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, Elsevier, 2023, 9780124095472. ⟨10.1016/B978-0-12-821978-2.00064-7⟩. ⟨hal-04205463⟩
  • Valentin Diez-Cabanes, Simona Fantacci, Mariachiara Pastore. First-principles modeling of dye-sensitized solar cells: From the optical properties of standalone dyes to the charge separation at dye/TiO2 interfaces. Theoretical and Computational Photochemistry, Elsevier, pp.215-245, 2023, ⟨10.1016/B978-0-323-91738-4.00013-0⟩. ⟨hal-04297383⟩
  • Dragi Karevski, Gunter Schütz. Charge-Current Correlation Identities for Stochastic Interacting Particle Systems. Cédric Bernardin, François Golse, Patrícia Gonçalves, Valeria Ricci, Ana Jacinta Soares. From Particle Systems to Partial Differential Equations : International Conference, Particle Systems and PDEs VI, VII and VIII, 2017-2019, Elsevier, pp.321-333, 2021, Springer Proceedings in Mathematics & Statistics, 978-3-030-69783-9. ⟨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. Simon Grabowsky. Complementary Bonding Analysis, De Gruyter, pp.113-128, 2021, De Gruyter STEM, 9783110660074. ⟨10.1515/9783110660074-005⟩. ⟨hal-03331337⟩
  • Alessandro Genoni, Dylan Jayatilaka. 11 X-ray constrained wavefunction analysis with Tonto. Simon Grabowsky. Complementary Bonding Analysis, De Gruyter, pp.269-308, 2021, De Gruyter STEM, 9783110660074. ⟨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. Dennis R. Salahub; Dongqing Wei. Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments, Royal Society of Chemistry, pp.172-202, 2021, Theoretical and Computational Chemistry Series, 978-1-83916-178-0. ⟨10.1039/9781839164668-00172⟩. ⟨hal-03639746⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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

  • Stoimen Stoimenov, Malte Henkel. Meta-Schrödinger and meta-conformal symmetries in the non-equilibrium dynamics of the directed spherical model. 2024. ⟨hal-04409987⟩
  • Jean-Yves Fortin. Crystallization and dynamics of defects in a magnetic fluctuating medium. 2024. ⟨hal-04408010⟩
  • Malte Henkel. Generalised time-translation-invariance in simple ageing. 2024. ⟨hal-04377461⟩
  • Christophe Chatelain. CTMRG study of the critical behavior of an interacting-dimer model. 2024. ⟨hal-04417911⟩
  • Michele Coppola, Zoubair Daouma, Malte Henkel. From Lindblad master equations to Langevin dynamics and back. 2023. ⟨hal-04114744⟩
  • Michele Coppola, Zoubair Daouma, Malte Henkel. From Lindblad master equations to Langevin dynamics and back. 2023. ⟨hal-04077162⟩
  • 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⟩

Rapports

  • Franck Picard, Myriam Ferro, Alice Cleynen, Marie Doumic, Xavier Duchemin, et al.. Rapport de conjoncture 2019 : CID 51 Modélisation mathématique, informatique et physique pour les sciences du vivant. Comité national de la recherche scientifique. 2020. ⟨hal-04360199⟩

Thèses

  • Ambre Blanc. Dynamique quantique dissipative dans les systèmes excitoniques auto-assemblés. Physique [physics]. Université de Lorraine, 2023. Français. ⟨NNT : 2023LORR0133⟩. ⟨tel-04471520⟩
  • Basile Herzog. Chemically accurate simulations by machine learning correlated approximations. Condensed Matter [cond-mat]. Université de Lorraine, 2023. English. ⟨NNT : 2023LORR0126⟩. ⟨tel-04473287⟩
  • Juliette Lainé. Multiscale approaches for the reverse flotation of iron ores : the case of kaolinite. Chemical Sciences. Université de Lorraine, 2023. English. ⟨NNT : 2023LORR0064⟩. ⟨tel-04279305⟩
  • Ayoub Daouli. Ab initio exploration of materials for the detection and selective capture of iodine species and nitrogen oxide. Physics [physics]. Université de Lorraine; Université Sultan Moulay Slimane (Beni Mellal, Maroc), 2023. English. ⟨NNT : 2023LORR0023⟩. ⟨tel-04321129⟩
  • Volkan Fındık. Atomistic simulations of the amine acetylation reaction and the covalent inhibition of the enzyme Phosphoinositide 3-kinase (PI3K). Theoretical and/or physical chemistry. Université de Lorraine; Marmara üniversitesi (Istanbul), 2022. English. ⟨NNT : 2022LORR0266⟩. ⟨tel-04214297⟩
  • Tom Miclot. Modeling the influence of DNA lesion on the regulation of gene expression. Organic chemistry. Université de Lorraine; Università degli studi (Palerme, Italie), 2022. English. ⟨NNT : 2022LORR0256⟩. ⟨tel-04192802⟩
  • Vishal Kumar Porwal. Theoretical Tools to Study Solvation in Liquid and Nanoconfined Phases. Theoretical and/or physical chemistry. Université de Lorraine, 2022. English. ⟨NNT : 2022LORR0239⟩. ⟨tel-04197143⟩
  • 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

  • Jerome Dubail. LARGE-SCALE DESCRIPTIONS OF THE 1D BOSE GAS & OTHER SELECTED TOPICS IN LOW-DIMENSIONAL QUANTUM MANY-BODY PHYSICS. Condensed Matter [cond-mat]. Université de Lorraine, 2022. ⟨tel-04116009⟩
  • 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⟩