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- Centre National de la Recherche ScientifiqueFR18 papers
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5 papers · 1 filter
The electrochemical storage mechanism in oxy-hydroxyfluorinated anatase for sodium-ion batteries
Wei Li, Mika Fukunishi, Benjamin Morgan +6
Replacing lithium ions with sodium ions as the charge carriers in rechargeable batteries can induce noticeable differences in the electrochemical storage mechanisms of electrode ma…
Solvation in atomic liquids: connection between Gaussian field theory and density functional theory
V. Sergiievskyi, M. Levesque, B. Rotenberg +1
For the problem of molecular solvation, formulated as a liquid submitted to the external potential field created by a molecular solute of arbitrary shape dissolved in that solvent,…
Semistochastic Heat-bath Configuration Interaction method: selected configuration interaction with semistochastic perturbation theory
Sandeep Sharma, Adam Holmes, Guillaume Jeanmairet +2
We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes, Tubman, Umrigar, J. Chem. Theory Comput. 12, 3674 (2016)], by introducing a semistochastic…
Simulations of room temperature ionic liquids: From polarizable to coarse-grained force fields
Mathieu Salanne
Room temperature ionic liquids (RTILs) are solvent with unusual properties, which are difficult to characterize experimentally because of their intrinsic complexity (large number o…
The electric double layer has a life of its own
Céline Merlet, David T. Limmer, Mathieu Salanne +4
Using molecular dynamics simulations with recently developed importance sampling methods, we show that the differential capacitance of a model ionic liquid based double-layer capac…