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The Journal of Chemical Physics|April 17, 2008
Combining density functional theory and cluster expansion methods to predict H2 permeance through Pd-based binary alloy membranesLymarie Semidey-Flecha, David S ShollThe Journal of Chemical Physics|May 17, 2013
Adsorption and diffusion of the Rh and Au adatom on graphene moiré/Ru(0001)Lymarie Semidey-Flecha, Dieh Teng, Bradley F Habenicht, et al.Faraday Discussions|March 30, 2012
Exploring the structure and chemical activity of 2-D gold islands on graphene moiré/Ru(0001)Ye Xu, Lymarie Semidey-Flecha, Li Liu, et al.Accounts of Chemical Research|June 21, 2006
Understanding macroscopic diffusion of adsorbed molecules in crystalline nanoporous materials via atomistic simulationsDavid S ShollLangmuir : the ACS Journal of Surfaces and Colloids|April 6, 2006
Testing predictions of macroscopic binary diffusion coefficients using lattice models with site heterogeneityDavid S ShollThe Journal of Physical Chemistry. C, Nanomaterials and Interfaces|February 4, 2026
Examination of Replicate Syntheses of Metal Organic Frameworks as a Window into Reproducibility in Materials ChemistryDavid S ShollLangmuir : the ACS Journal of Surfaces and Colloids|January 13, 2006
Efficient simulation of binary adsorption isotherms using transition matrix Monte CarloHaibin Chen, David S ShollLangmuir : the ACS Journal of Surfaces and Colloids|April 20, 2007
Examining the accuracy of ideal adsorbed solution theory without curve-fitting using transition matrix Monte Carlo simulationsHaibin Chen, David S ShollLangmuir : the ACS Journal of Surfaces and Colloids|July 4, 2009
Efficient methods for screening of metal organic framework membranes for gas separations using atomically detailed modelsSeda Keskin, David S ShollThe Journal of Chemical Physics|July 2, 2009
Self-diffusion and macroscopic diffusion of hydrogen in amorphous metals from first-principles calculationsShiqiang Hao, David S ShollPageof 15