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The Journal of Physical Chemistry. A|November 21, 2023
Early Steps in the O2 Scavenger Process in the Aqueous Phase: Hydrazine vs DEHAMarion Roy, Rahma Dahmani, Valérie Vallet, et al.The Journal of Chemical Physics|July 8, 2008
Prediction of nitroxide hyperfine coupling constants in solution from combined nanosecond scale simulations and quantum computationsCéline Houriez, Nicolas Ferré, Michel Masella, et al.The Journal of Physical Chemistry. B|November 29, 2017
Solvation of the Guanidinium Ion in Pure Aqueous Environments: A Theoretical Study from an "Ab Initio"-Based Polarizable Force FieldCéline Houriez, Michael Meot-Ner Mautner, Michel MasellaThe Journal of Physical Chemistry. B|October 23, 2009
Further insights into the environmental effects on the computed hyperfine coupling constants of nitroxides in aqueous solutionCéline Houriez, Nicolas Ferré, Didier Siri, et al.The Journal of Physical Chemistry. B|May 13, 2014
Simulated solvation of organic ions: protonated methylamines in water nanodroplets. Convergence toward bulk properties and the absolute proton solvation enthalpyCéline Houriez, Michael Meot-Ner Mautner, Michel MasellaThe Journal of Physical Chemistry. B|August 20, 2015
Simulated Solvation of Organic Ions II: Study of Linear Alkylated Carboxylate Ions in Water Nanodrops and in Liquid Water. Propensity for Air/Water Interface and Convergence to Bulk Solvation PropertiesCéline Houriez, Michael Meot-Ner Mautner, Michel MasellaPhysical Chemistry Chemical Physics : PCCP|January 15, 2020
Properties of the tetravalent actinide series in aqueous phase from a microscopic simulation self-consistent engineEléonor Acher, Michel Masella, Valérie Vallet, et al.The Journal of Chemical Physics|September 28, 2013
Revisiting a many-body model for water based on a single polarizable site: from gas phase clusters to liquid and air/liquid water systemsFlorent Réal, Valérie Vallet, Jean-Pierre Flament, et al.Journal of Chemical Theory and Computation|July 22, 2017
Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal BasisStephan Mohr, Michel Masella, Laura E Ratcliff, et al.The Journal of Chemical Physics|November 10, 2019
Ion hydration free energies and water surface potential in water nano drops: The cluster pair approximation and the proton hydration Gibbs free energy in solutionCéline Houriez, Florent Réal, Valérie Vallet, et al.Pageof 3