390 citations
- Sorbonne UniversitéFR53 papers
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- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR9 papers
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Showing 2021 · physics.chem-phShow all
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physics.chem-ph2021★ 16 cited
NMR relaxation rates of quadrupolar aqueous ions from classical molecular dynamics using force-field specific Sternheimer factors
Iurii Chubak, Laura Scalfi, Antoine Carof +1
The nuclear magnetic resonance (NMR) relaxation of quadrupolar nuclei is governed by the electric field gradient (EFG) fluctuations at their position. In classical molecular dynami…
physics.chem-ph2021★ 50 cited
On the Gibbs-Thomson equation for the crystallization of confined fluids
Laura Scalfi, Benoît Coasne, Benjamin Rotenberg
The Gibbs-Thomson (GT) equation describes the shift of the crystallization temperature for a confined fluid with respect to the bulk as a function of pore size. While this century…
physics.chem-ph2021★ 5 cited
Assessing the correctness of pressure correction to solvation theories in the study of electron transfer reactions
Tzu-Yao Hsu, Guillaume Jeanmairet
Liquid states theories have emerged as a numerically efficient alternative to costly molecular dynamics simulations of electron transfer reactions in solution. In a recent paper [C…