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The Journal of Physical Chemistry Letters|December 9, 2020
Density Functional Theory for Molecule-Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does NotNick Gerrits, Egidius W F Smeets, Stefan Vuckovic, et al.
The Journal of Chemical Physics|October 3, 2014
Dissociation and recombination of D₂ on Cu(111): ab initio molecular dynamics calculations and improved analysis of desorption experimentsFrancesco Nattino, Alessandro Genova, Marieke Guijt, et al.
The Journal of Physical Chemistry Letters|June 11, 2016
Chemically Accurate Simulation of a Polyatomic Molecule-Metal Surface ReactionFrancesco Nattino, Davide Migliorini, Geert-Jan Kroes, et al.
Physical Chemistry Chemical Physics : PCCP|March 2, 2016
Rotational effects on the dissociation dynamics of CHD3 on Pt(111)Gernot Füchsel, Phillip S Thomas, Jurriaan den Uyl, et al.
Physical Chemistry Chemical Physics : PCCP|February 2, 2010
Dynamics of dissociative adsorption of hydrogen on a CO-precovered Ru(0001) surface: a comparison of theoretical and experimental resultsIrene M N Groot, Juan Carlos Juanes-Marcos, Cristina Díaz, et al.
Science (New York, N.Y.)|February 14, 2006
Reactive and nonreactive scattering of H2 from a metal surface is electronically adiabaticPablo Nieto, Ernst Pijper, Daniel Barredo, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces|March 31, 2023
Simulating Highly Activated Sticking of H2 on Al(110): Quantum versus Quasi-Classical DynamicsTheophile Tchakoua, Andrew D Powell, Nick Gerrits, et al.
The Journal of Chemical Physics|March 25, 2011
Six-dimensional quasiclassical and quantum dynamics of H2 dissociation on the c(2 × 2)-Ti/Al(100) surfaceJian-Cheng Chen, Juan Carlos Juanes-Marcos, Sylvain Woittequand, et al.
The Journal of Physical Chemistry Letters|December 22, 2017
Anomalous Dependence of the Reactivity on the Presence of Steps: Dissociation of D2 on Cu(211)Gernot Füchsel, Kun Cao, Süleyman Er, et al.
The Journal of Physical Chemistry Letters|January 3, 2024
Best-of-Both-Worlds Predictive Approach to Dissociative Chemisorption on MetalsAndrew D Powell, Nick Gerrits, Theophile Tchakoua, et al.
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