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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 Physical Chemistry. C, Nanomaterials and Interfaces|December 10, 2025
Separation of Linear and Cyclic Siloxanes in Pure Silica ZeolitesJia Yuan Chng, David S ShollThe Journal of Physical Chemistry. B|August 6, 2025
Entropy-Driven Porous Liquids Allowing Gas Solubility in Solvent-Filled Imine-Based Porous Organic CagesChao-Wen Chang, David S ShollPhysical Chemistry Chemical Physics : PCCP|June 8, 2010
Enantiospecific adsorption of amino acids on hydroxylated quartz (10 1 0)Jeong Woo Han, David S ShollJournal of the American Chemical Society|May 9, 2009
Carbon dioxide and methane transport in DDR zeolite: insights from molecular simulations into carbon dioxide separations in small pore zeolitesSang Eun Jee, David S ShollNano Letters|September 14, 2006
Influences of interfacial resistances on gas transport through carbon nanotube membranesDavid A Newsome, David S ShollThe Journal of Physical Chemistry. B|November 10, 2006
Molecular dynamics simulations of mass transfer resistance in grain boundaries of twinned zeolite membranesDavid A Newsome, David S ShollJournal of Chemical Theory and Computation|November 24, 2015
Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic MaterialsThomas A Manz, David S ShollJournal of Chemical Theory and Computation|November 28, 2015
Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic MaterialsThomas A Manz, David S ShollThe Journal of Chemical Physics|July 17, 2014
First principles studies of proton conduction in KTaO3Sung Gu Kang, David S ShollPageof 22