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The Journal of Chemical Physics|November 4, 2017
Combining configurational energies and forces for molecular force field optimizationLukas Vlcek, Weiwei Sun, Paul R C KentNanoscale|June 16, 2018
Double transition metal MXenes with wide band gaps and novel magnetic propertiesWeiwei Sun, Yu Xie, Paul R C KentACS Applied Materials & Interfaces|May 15, 2019
Computational Discovery and Design of MXenes for Energy Applications: Status, Successes, and OpportunitiesCheng Zhan, Weiwei Sun, Yu Xie, et al.The Journal of Physical Chemistry. B|December 17, 2014
NO3(-) coordination in aqueous solutions by (15)N/(14)N and (18)O/(nat)O isotopic substitution: what can we learn from molecular simulation?Ariel A Chialvo, Lukas VlcekThe Journal of Chemical Physics|October 17, 2015
Rigorous force field optimization principles based on statistical distance minimizationLukas Vlcek, Ariel A ChialvoThe Journal of Physical Chemistry. B|November 4, 2014
Ewald summation approach to potential models of aqueous electrolytes involving gaussian charges and induced dipoles: formal and simulation resultsAriel A Chialvo, Lukas VlcekThe Journal of Physical Chemistry. B|June 8, 2011
Optimized unlike-pair interactions for water-carbon dioxide mixtures described by the SPC/E and EPM2 modelsLukas Vlcek, Ariel A Chialvo, David R ColeThe Journal of Physical Chemistry. A|October 8, 2013
Correspondence between cluster-ion and bulk solution thermodynamic properties: on the validity of the cluster-pair-based approximationLukas Vlcek, Ariel A Chialvo, J Michael SimonsonScience (New York, N.Y.)|July 28, 2018
Toward a predictive theory of correlated materialsPaul R C Kent, Gabriel KotliarThe Journal of Physical Chemistry. B|March 25, 2015
Vapor-liquid equilibrium and polarization behavior of the GCP water model: Gaussian charge-on-spring versus dipole self-consistent field approaches to induced polarizationAriel A Chialvo, Filip Moucka, Lukas Vlcek, et al.Pageof 48