93 citations · 677 across the 26 of their papers we have counts for
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physics.chem-ph2020
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…
physics.chem-ph2020
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…