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Liste des publications TMS


 


 


 

Publications

2016

Ambrosio, M. J., Mitnik, D. M., Dorn, A., Ancarani, L. U., & Gasaneo, G. (2016). Double ionization of helium by 2-keV electrons in equal- and unequal-energy configurations. Physical Review A, 93(3).
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Ancarani, L. U., & Jouin, H. (2016). Efficient technique to evaluate the Lindhard dielectric function. Eur. Phys. J. Plus, 131(4), 1–6.
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Gumbart, J. C., & Chipot, C. (2016). Decrypting protein insertion through the translocon with free-energy calculations. Biochimica et Biophysica Acta (BBA) – Biomembranes, 1858(7), 1663–1671.
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Ingrosso, F., Altarsha, M., Dumarçay, F., Kevern, G., Barth, D., Marsura, A., & Ruiz-López, M. F. (2016). Inside Back Cover: Driving Forces Controlling Host-Guest Recognition in Supercritical Carbon Dioxide Solvent (Chem. Eur. J. 9/2016). Chemistry – A European Journal, 22(9), 2183.
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Jolicard, G., Leclerc, A., Viennot, D., & Killingbeck, J. P. (2016). Global integration of the Schrödinger equation within the wave operator formalism: the role of the effective Hamiltonian in multidimensional active spaces. J. Phys. A: Math. Theor., 49(19), 195305.
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Leclerc, A., & Carrington Jr., T. (2016). Using symmetry-adapted optimized sum-of-products basis functions to calculate vibrational spectra. Chemical Physics Letters, 644, 183–188.
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Lee, C. T., Comer, J., Herndon, C., Leung, N., Pavlova, A., Swift, R. V., Tung, C., Rowley, C. N., Amaro, R. E., Chipot, C., Wang, Y., & Gumbart, J. C. (2016). Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds. Journal of Chemical Information and Modeling, 56(4), 721–733.
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Liu, L., Duchanois, T., Etienne, T., Monari, A., Beley, M., Assfeld, X., Haacke, stefan, & Gros, P. C. (2016). A new record excited state 3MLCT lifetime for metalorganic iron(II) complexes. Phys. Chem. Chem. Phys., .
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Liu, P., Shao, X., Chipot, C., & Cai, W. (2016). The true nature of rotary movements in rotaxanes. Chem. Sci., 7(1), 457–462.
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Liu, Y., Chipot, C., Shao, X., & Cai, W. (2016). How Does the Solvent Modulate Shuttling in a Pillararene/Imidazolium [2]Rotaxane? Insights from Free Energy Calculations. The Journal of Physical Chemistry C, 120(11), 6287–6293.
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Loboda, O., Ingrosso, F., Ruiz-López, M. F., Reis, H., & Millot, C. (2016). Dipole and quadrupole polarizabilities of the water molecule as a function of geometry: FULL PAPER. Journal of Computational Chemistry, .
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Loboda, O., Ingrosso, F., Ruiz-López, M. F., Szalewicz, K., & Millot, C. (2016). Geometry-dependent distributed polarizability models for the water molecule. The Journal of Chemical Physics, 144(3), 034304.
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Miyagi, A., Chipot, C., Rangl, M., & Scheuring, S. (2016). High-speed atomic force microscopy shows that annexin V stabilizes membranes on the second timescale. Nature Nanotechnology, .
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Ramadoss, V., Dehez, F., & Chipot, C. (2016). AlaScan: A Graphical User Interface for Alanine Scanning Free-Energy Calculations. Journal of Chemical Information and Modeling, 56(6), 1122–1126.
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Vuković, L., Chipot, C., Makino, D. L., Conti, E., & Schulten, K. (2016). Molecular Mechanism of Processive 3′ to 5′ RNA Translocation in the Active Subunit of the RNA Exosome Complex. Journal of the American Chemical Society, 138(12), 4069–4078.
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Zaytsev, A. S., Ancarani, L. U., & Zaytsev, S. A. (2016). Quasi Sturmian basis for the two-electon continuum. The European Physical Journal Plus, 131(2).
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2015

Aleshin, M. S., Zaitsev, S. A., Gasaneo, G., & Ancarani, L. U. (2015). Quasi Sturmian Functions in Problems of a Three-Particle Coulomb Continuum. Russian Physics Journal, 58(7), 941–951.
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Alwan, O., Chuluunbaatar, O., Assfeld, X., & Joulakian, B. B. (2015). Theoretical study of $(\gamma ,2e)$ photo-double ionization of CO 2 in the equal energy sharing regime using Dyson orbitals and the parameterized three center continuum wave function. Journal of Physics B: Atomic, Molecular and Optical Physics, 48(18), 185203.
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Ambrosio, M. J., Colavecchia, F. D., Gasaneo, G., Mitnik, D. M., & Ancarani, L. U. (2015). Double ionization of helium by fast electrons with the Generalized Sturmian Functions method. J. Phys. B: At. Mol. Opt. Phys., 48(5), 055204.
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Ambrosio, M. J., Colavecchia, F. D., Mitnik, D. M., Gasaneo, G., & Ancarani, L. U. (2015). Generalized Sturmian Functions applied to double continuum problems. J. Phys.: Conf. Ser., 601(1), 012004.
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Ambrosio, M. J., Mitnik, D. M., Ancarani, L. U., Gasaneo, G., & Gaggioli, E. L. (2015). Double ionization of helium by proton impact: A generalized-Sturmian approach. Phys. Rev. A, 92(4), 042704.
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Comer, J., Gumbart, J. C., Hénin, J., Lelièvre, T., Pohorille, A., & Chipot, C. (2015). The Adaptive Biasing Force Method: Everything You Always Wanted To Know but Were Afraid To Ask. J. Phys. Chem. B, 119(3), 1129–1151.
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Cournia, Z., Allen, T. W., Andricioaei, I., Antonny, B., Baum, D., Brannigan, G., Buchete, N. - V., Deckman, J. T., Delemotte, L., Val, C. del, Friedman, R., Gkeka, P., Hege, H. - C., Hénin, J., Kasimova, M. A., Kolocouris, A., Klein, M. L., Khalid, S., Lemieux, M. J., Lindow, N., Roy, M., Selent, J., Tarek, M., Tofoleanu, F., Vanni, S., Urban, S., Wales, D. J., Smith, J. C., & Bondar, A. - N. (2015). Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory. J Membrane Biol, 248(4), 611–640.
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Delemotte, L., Kasimova, M. A., Klein, M. L., Tarek, M., & Carnevale, V. (2015). Free-energy landscape of ion-channel voltage-sensor–domain activation. PNAS, 112(1), 124–129.
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Farag, M. H., Ruiz-López, M. F., Bastida, A., Monard, G., & Ingrosso, F. (2015). Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme. J. Phys. Chem. B, 119(29), 9056–9067.
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Fu, H., Chipot, C., Shao, X., & Cai, W. (2015). Why do the structural properties of complexes formed by glucans and carbon nanotubes differ so much? RSC Adv., 5(116), 95682–95689.
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Fu, H., Comer, J., Cai, W., & Chipot, C. (2015). Sonoporation at Small and Large Length Scales: Effect of Cavitation Bubble Collapse on Membranes. J. Phys. Chem. Lett., 6(3), 413–418.
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Gattuso, H., Assfeld, X., & Monari, A. (2015). Modeling DNA electronic circular dichroism by QM/MM methods and Frenkel Hamiltonian. Theoretical Chemistry Accounts, 134(3), 1–8.
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Gattuso, H., Duchanois, T., Besancenot, V., Barbieux, C., Assfeld, X., Becuwe, P., Gros, P. C., Grandemange, S., & Monari, A. (2015). Interaction of Iron II Complexes with B-DNA. Insights from Molecular Modeling, Spectroscopy, and Cellular Biology. Front. Chem, , 67.
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Granados—Castro, C. M., Ancarani, L. U., Gasaneo, G., & Mitnik, D. M. (2015). Sturmian approach to single photoionization of many electron atoms and molecules. J. Phys.: Conf. Ser., 601(1), 012009.
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Ingrosso, F., & Polguere, A. (2015). How Terms Meet in Small-World Lexical Networks: The Case of Chemistry Terminology. Terminology and Artificial Intelligence (TIA 2015), , 167–171.
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Jo, S., Chipot, C., & Roux, B. (2015). Efficient Determination of Relative Entropy Using Combined Temperature and Hamiltonian Replica-Exchange Molecular Dynamics. J. Chem. Theory Comput., 11(5), 2234–2244.
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Kasimova, M. A., Zaydman, M. A., Cui, J., & Tarek, M. (2015). PIP2-dependent coupling is prominent in Kv7.1 due to weakened interactions between S4-S5 and S6. Scientific Reports, 5, 7474.
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Leclerc, A., & Jolicard, G. (2015). Global integration of the Schrödinger equation: a short iterative scheme within the wave operator formalism using discrete Fourier transforms. Journal of Physics A: Mathematical and Theoretical, 48(22), 225205.
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Liu, Y., Chipot, C., Shao, X., & Cai, W. (2015). What causes tumbling of altro-α-CD derivatives? Insight from computer simulations. RSC Adv., 5(71), 57309–57317.
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Randazzo, J. M., & Ancarani, L. U. (2015). Modification of the quantum mechanical flux formula for electron-hydrogen ionization through Bohm's velocity field. Phys. Rev. A, 92(6), 062706.
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Randazzo, J. M., Mitnik, D., Gasaneo, G., Ancarani, L. U., & Colavecchia, F. D. (2015). Double photoionization of helium: a generalized Sturmian approach. Eur. Phys. J. D, 69(8), 1–10.
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Sharmoukh, W., Attanzio, A., Busatto, E., Etienne, T., Carli, S., Monari, A., Assfeld, X., Beley, M., Caramori, S., & Gros, P. C. (2015). 2,5-Dithienylpyrrole (DTP) as donor component in DTP-π-A organic sensitizers: photophysical and photovoltaic properties. RSC Adv., 5(6), 4041–4050.
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2014

Aleshin, M. S., Zaitsev, S. A., Gasaneo, G., & Ancarani, L. U. (2014). Quasi-Sturm Functions in Problems of the Continuous Spectrum. Russ Phys J, 57(7), 888–897.
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Alwan, O., Chuluunbaatar, O., Assfeld, X., Naja, A., & Joulakian, B. B. (2014). (e,2e) simple ionization of CO2 by fast electron impact: use of three-center parameterized continuum wave function and Dyson orbitals. J. Phys. B: At. Mol. Opt. Phys., 47(22), 225201.
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Amarouch, M. - Y., Kasimova, M. A., Tarek, M., & Abriel, H. (2014). Functional interaction between S1 and S4 segments in voltage-gated sodium channels revealed by human channelopathies. Channels, 8(5), 414–420.
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Ambrosio, M. J., Ancarani, L. U., Mitnik, D. M., Colavecchia, F. D., & Gasaneo, G. (2014). A Generalized Sturmian Treatment of (e, 3e) Processes Described as a Three-Body Coulomb Problem. Few-Body Syst, 55(8-10), 825–829.
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Ancarani, L. U., & Rodriguez, K. V. (2014). Correlated expansions of n1S and n3S states for two-electron atoms in exponential cosine screened potentials. Phys. Rev. A, 89(1), 012507.
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Anglada, J. M., Martins-Costa, M., Ruiz-López, M. F., & Francisco, J. S. (2014). Spectroscopic signatures of ozone at the air–water interface and photochemistry implications. PNAS, 111(32), 11618–11623.
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Barberot, C., Boisson, J. C., Gérard, S., Khartabil, H., Thiriot, E., Monard, G., & Hénon, E. (2014). AlgoGen: A tool coupling a linear-scaling quantum method with a genetic algorithm for exploring non-covalent interactions. Computational and Theoretical Chemistry, 1028, 7–18.
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Bolognesi, P., Joulakian, B., Bulychev, A. A., Chuluunbaatar, O., & Avaldi, L. (2014). Photo-double-ionization of the nitrogen molecule. Phys. Rev. A, 89(5), 053405.
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Casciola, M., Bonhenry, D., Liberti, M., Apollonio, F., & Tarek, M. (2014). A Molecular Dynamic Study of Cholesterol Rich Lipid Membranes: Comparison of Electroporation Protocols. Bioelectrochemistry, 100, 11–17.
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Chantzis, A., Very, T., Despax, S., Issenhuth, J. - T., Boeglin, A., Hébraud, P., Pfeffer, M., Monari, A., & Assfeld, X. (2014). UV–vis absorption spectrum of a novel Ru(II) complex intercalated in DNA: [Ru(2,2′-bipy)(dppz)(2,2′-ArPy)]+. J Mol Model, 20(3), 1–10.
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Comer, J., Schulten, K., & Chipot, C. (2014). Diffusive Models of Membrane Permeation with Explicit Orientational Freedom. J. Chem. Theory Comput., 10(7), 2710–2718.
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Conti Nibali, V., D’Angelo, G., Paciaroni, A., Tobias, D. J., & Tarek, M. (2014). On the Coupling between the Collective Dynamics of Proteins and Their Hydration Water. J. Phys. Chem. Lett., 5(7), 1181–1186.
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Dehez, F., Delemotte, L., Kramar, P., Miklavčič, D., & Tarek, M. (2014). Evidence of Conducting Hydrophobic Nanopores Across Membranes in Response to an Electric Field. J. Phys. Chem. C, 118(13), 6752–6757.
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Dos Santos, L. H. R., Genoni, A., & Macchi, P. (2014). Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density. Acta Crystallographica Section A Foundations and Advances, 70(6), 532–551.
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Duchanois, T., Etienne, T., Beley, M., Assfeld, X., Perpète, E. A., Monari, A., & Gros, P. C. (2014). Heteroleptic Pyridyl-Carbene Iron Complexes with Tuneable Electronic Properties. Eur. J. Inorg. Chem., 2014(23), 3747–3753.
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Etienne, T., Assfeld, X., & Monari, A. (2014). QM/MM calculation of absorption spectra of complex systems: The case of human serum albumin. Computational and Theoretical Chemistry, 1040-1041, 367–372.
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Etienne, T., Chbibi, L., Michaux, C., Perpète, E. A., Assfeld, X., & Monari, A. (2014). All-organic chromophores for dye-sensitized solar cells: A theoretical study on aggregation. Dyes and Pigments, 101, 203–211.
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Etienne, T., Gattuso, H., Monari, A., & Assfeld, X. (2014). QM/MM modeling of Harmane cation fluorescence spectrum in water solution and interacting with DNA. Computational and Theoretical Chemistry, 1040-1041, 367–372.
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Etienne, T., Michaux, C., Monari, A., Assfeld, X., & Perpète, E. A. (2014). Theoretical computation of Betain B30 solvatochromism using a Polarizable Continuum Model. Dyes and Pigments, 100, 24–31.
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Farag, M. H., Bastida, A., Ruiz-López, M. F., Monard, G., & Ingrosso, F. (2014). Vibrational Energy Relaxation of the Amide I Mode of N-Methylacetamide in D2O Studied through Born–Oppenheimer Molecular Dynamics. J. Phys. Chem. B, 118(23), 6186–6197.
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Garrec, J., Monari, A., Assfeld, X., Mir, L. M., & Tarek, M. (2014). Lipid Peroxidation in Membranes: The Peroxyl Radical Does Not “Float”. J. Phys. Chem. Lett., 5(10), 1653–1658.
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Granados-Castro, C. M., Ancarani, L. U., Gasaneo, G., & Mitnik, D. M. (2014). Sturmian Approach to Single Photoionization of CH4. Few-Body Syst, 55(8-10), 1029–1032.
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Hazel, A., Chipot, C., & Gumbart, J. C. (2014). Thermodynamics of Deca-alanine Folding in Water. J. Chem. Theory Comput., 10(7), 2836–2844.
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Kasimova, M. A., Tarek, M., Shaytan, A. K., Shaitan, K. V., & Delemotte, L. (2014). Voltage-gated ion channel modulation by lipids: Insights from molecular dynamics simulations. Biochimica et Biophysica Acta (BBA) – Biomembranes, 1838(5), 1322–1331.
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Leclerc, A., & Carrington, T. (2014). Calculating vibrational spectra with sum of product basis functions without storing full-dimensional vectors or matrices. The Journal of Chemical Physics, 140(17), 174111.
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Liu, P., Chipot, C., Cai, W., & Shao, X. (2014). Unveiling the Underlying Mechanism for Compression and Decompression Strokes of a Molecular Engine. J. Phys. Chem. C, 118(23), 12562–12567.
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Liu, Y., Chipot, C., Shao, X., & Cai, W. (2014). Threading or Tumbling? Insight into the Self-Inclusion Mechanism of an altro-α-Cyclodextrin Derivative. J. Phys. Chem. C, 118(33), 19380–19386.
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Marion, A., Monard, G., Ruiz-López, M. F., & Ingrosso, F. (2014). Water interactions with hydrophobic groups: Assessment and recalibration of semiempirical molecular orbital methods. The Journal of Chemical Physics, 141(3), 034106.
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Marquardt, R., Hénin, J., Dehez, F., & Chipot, C. (2014). Dynamiques moléculaires quantiques et classiques. L'Actualité Chimique, 382-383, 56–62.
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Méndez-Hurtado, J., Isabel Menéndez, M., López, R., & Ruiz-López, M. F. (2014). An ab initio analysis of the structure of l-tryptophan tautomers in microhydrated environments, in water and in hydrophobic solvents. Computational and Theoretical Chemistry, 1034, 17–25.
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Millot, C., Chaumont, A., Engler, E., & Wipff, G. (2014). Distributed Polarizability Models for Imidazolium-Based Ionic Liquids. J. Phys. Chem. A, 118(38), 8842–8851.
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Mitnik, D. M., Gasaneo, G., Ancarani, L. U., & Ambrosio, M. J. (2014). Collision problems treated with the Generalized Hyperspherical Sturmian method. J. Phys.: Conf. Ser., 488(1), 012049.
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Muñoz-Losa, A., Martins-Costa, M. T. C., Ingrosso, F., & Ruiz-López, M. F. (2014). Correlated ab initio molecular dynamics simulations of the acetone–carbon dioxide complex: implications for solubility in supercritical CO2. Molecular Simulation, 40(1-3), 154–159.
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Polak, A., Tarek, M., Tomšič, M., Valant, J., Poklar Ulrih, N., Jamnik, A., Kramar, P., & Miklavčič, D. (2014). Structural Properties of Archaeal Lipid Bilayers: Small-Angle X-ray Scattering and Molecular Dynamics Simulation Study. Langmuir, 30(28), 8308–8315.
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Polak, A., Tarek, M., Tomšič, M., Valant, J., Ulrih, N. P., Jamnik, A., Kramar, P., & Miklavčič, D. (2014). Electroporation of archaeal lipid membranes using MD simulations. Bioelectrochemistry, 100, 18–26.
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Polak, A., Velikonja, A., Kramar, P., Tarek, M., & Miklavčič, D. (2014). Electroporation Threshold of POPC Lipid Bilayers with Incorporated Polyoxyethylene Glycol (C12E8). J. Phys. Chem. B, 119(1), 192–200.
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Punta, J. A. D., Ambrosio, M. J., Gasaneo, G., Zaytsev, S. A., & Ancarani, L. U. (2014). Non-homogeneous solutions of a Coulomb Schrödinger equation as basis set for scattering problems. Journal of Mathematical Physics, 55(5), 052101.
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Rossi, E., Evangelisti, S., Laganà, A., Monari, A., Rampino, S., Verdicchio, M., Baldridge, K. K., Bendazzoli, G. L., Borini, S., Cimiraglia, R., Angeli, C., Kallay, P., Lüthi, H. P., Ruud, K., Sanchez-Marin, J., Scemama, A., Szalay, P. G., & Tajti, A. (2014). Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model. J. Comput. Chem., 35(8), 611–621.
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Salomone, F., Breton, M., Leray, I., Cardarelli, F., Boccardi, C., Bonhenry, D., Tarek, M., Mir, L. M., & Beltram, F. (2014). High-Yield Nontoxic Gene Transfer through Conjugation of the CM18-Tat11 Chimeric Peptide with Nanosecond Electric Pulses. Mol. Pharmaceutics, 11(7), 2466–2474.
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San Fabian, E., Ingrosso, F., Lambert, A., Bernal-Uruchurtu, M., & Ruiz-López, M. F. (2014). Theoretical insights on electron donor-acceptor interactions involving carbon dioxide. Chem. Phys. Lett., 601, 98–102.
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Tarek, M. (2014). Prerequisites to proton transport in the bacterial ClC-ec1 Cl−/H+ exchanger. PNAS, 111(5), 1668–1669.
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Ugur, I., Marion, A., Parant, S., Jensen, J. H., & Monard, G. (2014). Rationalization of the pKa Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid pKa’s. J. Chem. Inf. Model., 54(8), 2200–2213.
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Zaydman, M. A., Kasimova, M. A., McFarland, K., Beller, Z., Hou, P., Kinser, H. E., Liang, H., Zhang, G., Shi, J., Tarek, M., & Cui, J. (2014). Domain-domain interactions determine the gating, permeation, pharmacology, and subunit modulation of the IKs ion channel. eLife Sciences, 3, e03606.
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2013

Abriel, H., de Lange, E., Kucera, J. P., Loussouarn, G., & Tarek, M. (2013). Computational tools to investigate genetic cardiac channelopathies. Front Physiol, 4, 390.
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Abtouche, S., Very, T., Monari, A., Brahimi, M., & Assfeld, X. (2013). Insight on the interaction of polychlorobiphenyl with nucleic acid–base. J Mol Model, 19(2), 581–588.
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Altarsha, M., Yeguas, V., Ingrosso, F., Lopez, R., & Ruiz-Lopez, M. F. (2013). A Taste for Chiral Guests: Investigating the Stereoselective Binding of Peptides to β-Cyclodextrins. J. Phys. Chem. B, 117(11), 3091–3097.
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Ancarani, L. U., & Randazzo, J. M. (2013). SDCS quantum mechanical flux formula revisited for electron-hydrogen ionization. Journal of Atomic and Molecular Sciences, 4(3), 193–209.
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Anglada, J. M., Hoffman, G. J., Slipchenko, L. V., Martins-Costa, M. T. C., Ruiz-Lopez, M. F., & Francisco, J. S. (2013). The Atmospheric Significance of Water Clusters and Ozone-Water Complexes. J. Phys. Chem. A, 117(40), 10381–10396.
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Bidon-Chanal, A., Krammer, E. - M., Blot, D., Pebay-Peyroula, E., Chipot, C., Ravaud, S., & Dehez, F. (2013). How Do Membrane Transporters Sense pH? The Case of the Mitochondrial ADP–ATP Carrier. J. Phys. Chem. Lett., 4(21), 3787–3791.
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Bonhenry, D., Tarek, M., & Dehez, F. (2013). Effects of Phospholipid Composition on the Transfer of a Small Cationic Peptide Across a Model Biological Membrane. J. Chem. Theory Comput., 9(12), 5675–5684.
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Bulychev, A. A., Chuluunbaatar, O., Gusev, A. A., & Joulakian, B. (2013). (γ, 2e) photo-double ionization of N2 molecules for equal energy sharing. J. Phys. B: At. Mol. Opt. Phys., 46(18), 185203.
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Cappello, C. D., Rezkallah, Z., Houamer, S., Charpentier, I., Roy, A. C., Hervieux, P. A., & Ruiz-Lopez, M. F. (2013). Ionization of thymine by electron impact: investigation of inner shell orbitals. Eur. Phys. J. D, 67(6), 1–5.
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Chantzis, A., Very, T., Daniel, C., Monari, A., & Assfeld, X. (2013). Theoretical evidence of photo-induced charge transfer from DNA to intercalated ruthenium (II) organometallic complexes. Chemical Physics Letters, 578, 133–137.
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Chuluunbaatar, O., Gusev, A. A., & Joulakian, B. B. (2013). The double ionization of H2 by fast electron impact: Influence of the final state electron-electron correlation. Phys. Atom. Nuclei, 76(2), 121–125.
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Comer, J., Dehez, F., Cai, W., & Chipot, C. (2013). Water Conduction through a Peptide Nanotube. J. Phys. Chem. C, 117(50), 26797–26803.
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Dumont, É., Ferré, N., & Monari, A. (2013). Towards an accurate treatment of σ∗ ← σ transitions: Moving onto. Chemical Physics Letters, 580, 14–20.
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Dumont, E., & Monari, A. (2013). Benzophenone and DNA: Evidence for a Double Insertion Mode and Its Spectral Signature. J. Phys. Chem. Lett., 4(23), 4119–4124.
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Etienne, T., Very, T., Perpete, E. A., Monari, A., & Assfeld, X. (2013). A QM/MM Study of the Absorption Spectrum of Harmane in Water Solution and Interacting with DNA: The Crucial Role of Dynamic Effects. J. Phys. Chem. B, 117(17), 4973–4980.
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Gasaneo, G., Mitnik, D. M., Randazzo, J. M., Ancarani, L. U., & Colavecchia, F. D. (2013). S-model calculations for high-energy-electron-impact double ionization of helium. Phys. Rev. A, 87(4), 042707.
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Genoni, A. (2013). Molecular Orbitals Strictly Localized on Small Molecular Fragments from X-ray Diffraction Data. J. Phys. Chem. Lett., 4(7), 1093–1099.
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Genoni, A. (2013). X-ray Constrained Extremely Localized Molecular Orbitals: Theory and Critical Assessment of the New Technique. J. Chem. Theory Comput., 9(7), 3004–3019.
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Giner, E., Bendazzoli, G. L., Evangelisti, S., & Monari, A. (2013). Full-configuration-interaction study of the metal-insulator transition in model systems: Peierls dimerization in H-n rings and chains. J. Chem. Phys., 138(7), 074315.
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