93 citations · 1k across the 33 of their papers we have counts for
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Tackling solvent effect by coupling electronic and molecular Density Functional Theory
Guillaume Jeanmairet, Maximilien Levesque, Daniel Borgis
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role o…
Predicting hydration free energies of the FreeSolv database of druglike molecules with molecular density functional theory
Sohvi Luukkonen, Luc Belloni, Daniel Borgis +1
We assess the performance of molecular densityfunctional theory (MDFT) to predict hydration freeenergies of the small drug-like molecules benchmark,FreeSolv. MDFT in the hyper-nett…
Pressure Correction for Solvation Theories
Anton Robert, Sohvi Luukkonen, Maximilien Levesque
Liquid state theories such as integral equations and classical density functional theory often overestimate the bulk pressure of fluids because they require closure relations or tr…
A Molecular Density Functional Theory Approach to Electron Transfer Reactions
Guillaume Jeanmairet, Benjamin Rotenberg, Maximilien Levesque +2
Beyond the dielectric continuum description initiated by Marcus theory, the nowadays standard theoretical approach to study electron transfer (ET) reactions in solution or at inter…
High-throughput free energies and water maps for drug discovery by molecular density functional theory
Sohvi Luukkonen, Luc Belloni, Daniel Borgis +1
The hydration or binding free energy of a drug-like molecule is a key data for early stage drug discovery. Hundreds of thousands of evaluations are needed, which rules out the exha…
Screened Coulombic Orientational Correlations in Dilute Aqueous Electrolytes
Luc Belloni, Daniel Borgis, Maximilien Levesque
The ion-induced long-range orientational order between water molecules recently observed in second harmonic scattering experiments and illustrated with large scale molecular dynami…