Processus d'Activation Sélective par Transfert d'Énergie Uni-électronique ou Radiatif

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20092024

most citedStructure and Chemistry of Graphene Oxide in Liquid Water from First Principles

285 citations

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Showing 2015 · physics.chem-phShow all

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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