390 citations · 1.1k across the 30 of their papers we have counts for
30 papers
Competing Ring-Opening and Hofmann Elimination Pathways in Aqueous TEMPO Catholytes: A First-Principles Study
Line Mouaffac, Maiwenn Souetre, Guillaume Jeanmairet +1
Aqueous redox-flow batteries based on TEMPO derivatives are promising for large-scale energy storage, but their practical use is limited by the chemical instability of the oxidized…
The Angular Localization Function (ALF): a practical tool to measure solvent angular order with Molecular Density Functional Theory
Maïwenn Souetre, Benjamin Rotenberg, Guillaume Jeanmairet
Molecular density functional theory is a powerful technique for efficiently computing the spatially and orientationally dependent equilibrium density of a molecular solvent around…
A Molecular Density Functional Theory of aqueous electrolytic solution
Guillaume Jeanmairet, Luc Belloni, Daniel Borgis
We propose a generalisation of molecular density functional theory to describe inhomogeneous solvent mixture, with the objective of modelling electrolytic solutions. Two electrolyt…
Prediction of the aqueous redox properties of functionalized quinones using a new QM/MM variational formulation
Maxime Labat, Guillaume Jeanmairet, Emmanuel Giner
We recently proposed a method coupling quantum mechanics (QM) methods and molecular density functional theory (MDFT) to describe mixed quantum-classical systems [J. Chem. Phys. 161…
Ions at electrochemical interfaces: from explicit to implicit molecular solvent descriptions
Swetha Nair, Guillaume Jeanmairet, Benjamin Rotenberg
We investigate the interplay between electronic screening inside a metal and screening by a polar molecular solvent, focusing on their impact on the charge induced by an ion and th…
A variational formulation of the free energy of mixed quantum-classical systems: coupling classical and electronic density functional theories
Guillaume Jeanmairet, Maxime Labat, Emmanuel Giner
Combining classical density functional theory (cDFT) with quantum mechanics (QM) methods offers a computationally efficient alternative to traditional QM/molecular mechanics (MM) a…