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Journal of Chemical Information and Modeling|July 15, 2021
Learning Chemistry of Complex Reaction Systems via a Python First-Principles Reaction Rule Stencil (pReSt) GeneratorUdit Gupta, Dionisios G VlachosThe Journal of Chemical Physics|June 14, 2011
A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kineticsMichail Stamatakis, Dionisios G VlachosPhysical Review Letters|June 13, 2009
Growth mechanisms of metal nanoparticles via first principlesGiannis Mpourmpakis, Dionisios G VlachosThe Journal of Chemical Physics|May 10, 2013
Effect of local metal microstructure on adsorption on bimetallic surfaces: atomic nitrogen on Ni/Pt(111)Wei Guo, Dionisios G VlachosThe Journal of Physical Chemistry. A|April 10, 2012
Kinetic modeling of Pt-catalyzed glycolaldehyde decomposition to syngasMichael Salciccioli, Dionisios G VlachosThe Journal of Chemical Physics|January 14, 2014
On factors controlling activity of submonolayer bimetallic catalysts: nitrogen desorptionWei Guo, Dionisios G VlachosThe Journal of Physical Chemistry Letters|March 1, 2024
A Data and DFT-Driven Framework for Predicting the Microstructure of Submonolayer Inverse Metal Oxide on Metal CatalystsSiddharth Deshpande, Dionisios G VlachosCarbohydrate Research|March 1, 2011
Converting fructose to 5-hydroxymethylfurfural: a quantum mechanics/molecular mechanics study of the mechanism and energeticsStavros Caratzoulas, Dionisios G VlachosLangmuir : the ACS Journal of Surfaces and Colloids|June 14, 2008
Insights into the early stages of metal nanoparticle formation via first-principle calculations: the roles of citrate and waterGiannis Mpourmpakis, Dionisios G VlachosJournal of Chemical Information and Modeling|September 12, 2022
Exploring Structure-Sensitive Relations for Small Species Adsorption Using Machine LearningXue Zong, Dionisios G VlachosPageof 17