R. Vuilleumier

activity

20082024

most citedIncluding many-body effects in models for ionic liquids

160 citations · 1.1k across the 30 of their papers we have counts for

collaborators

Showing 2015Show all

2 papers · 1 filter

physics.chem-ph2015★ 44 cited

Insight into the Li $_{2}$ CO $_{3}$ -K $_{2}$ CO $_{3}$ eutectic mixture from classical molecular dynamics: thermodynamics, structure and dynamics

Dario Corradini, François-Xavier Coudert, Rodolphe Vuilleumier

In this work, we use molecular dynamics simulations to study the thermodynamics, structure and dynamics of the Li $_{2}$ CO $_{3}$ -K $_{2}$ CO $_{3}$ (62:38 mol%) eutectic mixture. We present a…

physics.chem-ph2015★ 87 cited

Nuclear velocity perturbation theory for vibrational circular dichroism: An approach based on the exact factorization of the electron-nuclear wave function

Arne Scherrer, Federica Agostini, Daniel Sebastiani +2

The nuclear velocity perturbation theory (NVPT) for vibrational circular dichroism (VCD) is derived from the exact factorization of the electron-nuclear wave function. This new for…

Insight into the Li2​CO3​-K2​CO3​ eutectic mixture from classical molecular dynamics: thermodynamics, structure and dynamics

Nuclear velocity perturbation theory for vibrational circular dichroism: An approach based on the exact factorization of the electron-nuclear wave function

Insight into the Li $_{2}$ CO $_{3}$ -K $_{2}$ CO $_{3}$ eutectic mixture from classical molecular dynamics: thermodynamics, structure and dynamics