Search Results - "Levesque, Maximilien"

A molecular density functional theory approach to electron transfer reactions by Jeanmairet, Guillaume, Rotenberg, Benjamin, Levesque, Maximilien, Borgis, Daniel, Salanne, Mathieu

“…Beyond the dielectric continuum description initiated by Marcus theory, the standard theoretical approach to study electron transfer (ET) reactions in solution…”
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Moment propagation method for the dynamics of charged adsorbing/desorbing species at solid-liquid interfaces by Asta, Adelchi, Levesque, Maximilien, Rotenberg, Benjamin

“…We extend the moment propagation method to capture the combined effects of adsorption/desorption of charged tracers, their migration under local and applied…”
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Hydration of clays at the molecular scale: the promising perspective of classical density functional theory by Jeanmairet, Guillaume, Marry, Virginie, Levesque, Maximilien, Rotenberg, Benjamin, Borgis, Daniel

“…We report here how the hydration of complex surfaces can be efficiently studied, thanks to recent advances in classical molecular density functional theory…”
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Accounting for adsorption and desorption in lattice Boltzmann simulations by Levesque, Maximilien, Duvail, Magali, Pagonabarraga, Ignacio, Frenkel, Daan, Rotenberg, Benjamin

“…We report a Lattice-Boltzmann scheme that accounts for adsorption and desorption in the calculation of mesoscale dynamical properties of tracers in media of…”
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Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory by Jeanmairet, Guillaume, Levesque, Maximilien, Borgis, Daniel

“…Solvation effects can have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum…”
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Anomalous surface segregation profiles in ferritic Fe-Cr stainless steel by Levesque, Maximilien

“…The iron-chromium alloy and its derivatives are widely used for their remarkable resistance to corrosion, which only occurs in a narrow concentration range…”
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Screened Coulombic Orientational Correlations in Dilute Aqueous Electrolytes by Belloni, Luc, Borgis, Daniel, Levesque, Maximilien

“…The ion-induced long-range orientational order between water molecules recently observed in second harmonic scattering experiments and illustrated with large…”
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Scaffold-Constrained Molecular Generation by Langevin, Maxime, Minoux, Hervé, Levesque, Maximilien, Bianciotto, Marc

“…One of the major applications of generative models for drug discovery targets the lead-optimization phase. During the optimization of a lead series, it is…”
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What Does Second-Harmonic Scattering Measure in Diluted Electrolytes? by Borgis, Daniel, Belloni, Luc, Levesque, Maximilien

“…We derive a theoretical expression of the second harmonic scattering signal in diluted electrolytes compared with bulk water. We show that the enhancement of…”
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Molecular Density Functional Theory of Water by Jeanmairet, Guillaume, Levesque, Maximilien, Vuilleumier, Rodolphe, Borgis, Daniel

“…Three-dimensional implementations of liquid-state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous…”
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Predicting Hydration Free Energies of the FreeSolv Database of Drug-like Molecules with Molecular Density Functional Theory by Luukkonen, Sohvi, Belloni, Luc, Borgis, Daniel, Levesque, Maximilien

“…We assess the performance of molecular density functional theory (MDFT) to predict hydration free energies of the small drug-like molecules benchmark,…”
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Structure Factor of EuCl3 Aqueous Solutions via Coupled Molecular Dynamics Simulations and Integral Equations by Ramamoorthy, Raj Kumar, Levesque, Maximilien, Belloni, Luc, Carriere, David

“…Identifying the structure of an aqueous solution is essential to rationalize various phenomena such as crystallization in solution, chemical reactivity,…”
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Fast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections by Sergiievskyi, Volodymyr P, Jeanmairet, Guillaume, Levesque, Maximilien, Borgis, Daniel

“…Molecular density functional theory (MDFT) offers an efficient implicit-solvent method to estimate molecule solvation free-energies, whereas conserving a fully…”
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Structure Factor of EuCl 3 Aqueous Solutions via Coupled Molecular Dynamics Simulations and Integral Equations by Ramamoorthy, Raj Kumar, Levesque, Maximilien, Belloni, Luc, Carriere, David

“…Identifying the structure of an aqueous solution is essential to rationalize various phenomena such as crystallization in solution, chemical reactivity,…”
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Simple concentration-dependent pair interaction model for large-scale simulations of Fe-Cr alloys by Levesque, Maximilien, Martínez, Enrique, Fu, Chu-Chun, Nastar, Maylise, Soisson, Frédéric

“…This work is motivated by the need for large-scale simulations to extract physical information on the iron-chromium system that is a binary model alloy for…”
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Electronic origin of the anomalous segregation behavior of Cr in Fe-rich Fe-Cr alloys by Levesque, Maximilien, Gupta, Michèle, Gupta, Raju P.

“…The energy of segregation of Cr from the bulk to the topmost surface layer in dilute Fe-Cr alloys is endothermic but small. On the other hand, the segregation…”
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Introduction to Classical Density Functional Theory by a Computational Experiment by Jeanmairet, Guillaume, Levy, Nicolas, Levesque, Maximilien, Borgis, Daniel

“…We propose an in silico experiment to introduce the classical density functional theory (cDFT). Density functional theories, whether quantum or classical, rely…”
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Effect of surface hydrogen on the anomalous surface segregation behavior of Cr in Fe-rich Fe-Cr alloys by Gupta, Michèle, Gupta, Raju P., Levesque, Maximilien

“…The segregation behavior of Cr in dilute Fe-Cr alloys is known to be anomalous since the main barrier for surface segregation of Cr in these alloys arises not…”
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Tackling solvent effect by coupling electronic and molecular Density Functional Theory by Jeanmairet, Guillaume, Levesque, Maximilien, Borgis, Daniel

“…Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum…”
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D\'emixtion et s\'egr\'egation superficielle dans les alliages fer-chrome by Levesque, Maximilien

“…Ferritic steels possibly strengthened by oxide dispersion are candidates as structural materials for generation IV and fusion nuclear reactors. Their use is…”
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