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Journal of Chemical Information and Modeling|November 3, 2020
Genetic Parameterization of Interfacial Force Fields Based on Classical Bulk Force Fields and Ab Initio Data: Application to the Methanol-ZnO InterfacesGerardo Valadez Huerta, Gabriele RaabeLangmuir : the ACS Journal of Surfaces and Colloids|September 3, 2024
Understanding the Role of Solvent on the Growth of Zinc Oxide: Insight from Experiment and Molecular Dynamics SimulationsSherif Okeil, Sahar Rabet, Gerardo Valadez Huerta, et al.STAR Protocols|June 30, 2026
Computational protocol for modeling supported nanoparticle catalysts with strong metal-support interactionsGerardo Valadez Huerta, Michihisa KoyamaJournal of Computational Chemistry|August 24, 2024
Molecular dynamics of liquid-electrode interface by integrating Coulomb interaction into universal neural network potentialKaoru Hisama, Gerardo Valadez Huerta, Michihisa KoyamaEntropy (Basel, Switzerland)|December 3, 2020
Impact of Multi-Causal Transport Mechanisms in an Electrolyte Supported Planar SOFC with (ZrO2)x-1(Y2O3)x ElectrolyteGerardo Valadez Huerta, Vincent Flasbart, Tobias Marquardt, et al.The Journal of Physical Chemistry. B|December 17, 2013
Molecular dynamics studies on liquid-phase dynamics and structures of four different fluoropropenes and their binary mixtures with R-32 and CO2Gabriele RaabeThe Journal of Physical Chemistry. B|April 24, 2012
Molecular modeling of fluoropropene refrigerantsGabriele RaabeJournal of Computer-Aided Molecular Design|November 30, 2019
Applicability of a thermodynamic cycle approach for a force field parametrization targeting non-aqueous solvation free energiesAndreas Mecklenfeld, Gabriele RaabeThe Journal of Chemical Physics|April 25, 2008
Thermodynamical and structural properties of imidazolium based ionic liquids from molecular simulationGabriele Raabe, Jürgen KöhlerPageof 3