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Chemistry

Theoretical chemistry & modeling

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Displaying 126 - 150 of 326

Vapor- and Liquid-Phase Adsorption of Alcohol and Water in Silicalite-1 Synthesized in Fluoride Media

November 21, 2019
Author(s)
Robert F. DeJaco, Matheus D. de Mello, Huong Giang Nguyen, Mi Young Jeon, Roger D. van Zee, Michael Tsapatsis, Ilja J. Siepmann
In this work, batch-adsorption experiments and molecular simulations are employed to probe the adsorption of binary mixtures containing ethanol or a linear alkane-1,n-diol solvated in water or ethanol onto silicalite-1. Since the batch-adsorption

Topology, Landscapes, and Biomolecular Energy Transport

October 11, 2019
Author(s)
Justin E. Elenewski, Kirill Velizhanin, Michael P. Zwolak
While ubiquitous, energy redistribution remains a poorly understood facet of the nonequilibrium thermodynamics of biomolecules. At the molecular level, finite-size effects, pronounced nonlinearities, and ballistic processes conspire to produce behavior

Thermophysical Properties of Polyol Ester Lubricants

August 20, 2019
Author(s)
Thomas J. Bruno, Tara Fortin, Marcia L. Huber, Arno D. Laesecke, Eric Lemmon, Elisabeth Mansfield, Mark O. McLinden, Stephanie L. Outcalt, Richard A. Perkins, Kimberly N. Urness, Jason A. Widegren
This report summarizes the results of work performed for the Naval Air Warfare Center Aircraft Division by the National Institute of Standards and Technology (NIST), Applied Chemicals and Materials Division on the properties of polyol ester lubricants

The role of molecular modeling & simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation

August 8, 2019
Author(s)
Arni Sturluson, Melanie Huynh, Alec Kaija, Caleb Laird, Sunghyun Yoon, Feier Hou, Zhenxing Feng, Christopher E. Wilmer, Yamil J. Colon, Yongchul G. Chung, Daniel Siderius, Cory M. Simon
Metal-organic frameworks (MOFs) are highly tunable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and sensing. We review how molecular models and simulations of gas adsorption in MOFs have lucidly

Photodynamics of [FeFe]-Hydrogenase Model Compounds with Bidentate Heterocyclic Ligands

July 23, 2019
Author(s)
Wyatt Thornley, Sarah Wirick, Maximilian Riedel-Topper, Nathan J. DeYonker, Thomas E. Bitterwolf, Christopher J. Stromberg, Edwin J. Heilweil
Two asymmetrically structured model compounds for the hydrogen-generating [Fe-Fe]-hydrogenase active site were investigated to determine the ultrafast photodynamics, structural intermediates, and photoproducts compared to more common symmetric di-iron

Crystallographic orientation dependence of work function: carbon adsorption on Au surfaces

April 14, 2019
Author(s)
Dustin A. Hite, Hossein Jooya, X Fan, Kyle S. McKay, David P. Pappas, H.R. Sadeghpour
We show in this work that the work function change due to carbon adatom adsorption is not predominantly affected by the crystallographic orientation of the gold surface. Ab-initio calculations within density-functional theory are performed on carbon

Correlating anisotropic mobility and intermolecular phonons in organic semiconductors to investigate transient localization

March 19, 2019
Author(s)
Emily G. Bittle, Adam J. Biacchi, Lisa A. Fredin, Andrew A. Herzing, Thomas C. Allison, Angela R. Hight Walker, David J. Gundlach
Charge transport in organic semiconductors is governed by a mix of polaron hopping and band- like transport mechanisms. The energy of polaron hopping and formation are similar in magnitude to the energies of inter- and intra- molecular modes, which points
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