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Chemistry

Theoretical chemistry & modeling

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Displaying 76 - 100 of 181

Excess Electrons Bound to H2S Trimer and Tetramer Clusters

January 24, 2020
Author(s)
Gaoxiang Liu, Manuel Diaz-Tinoco, Sandra M. Ciborowski, Chalynette Martinez-Martinez, Svetlana Lyspustina, Jay H. Hendricks, Vincent Ortiz, Kit H. Bowen
The hydrogen sulfide trimer and tetramer anions, (H2S)3– and (H2S)4–, were generated by Rydberg electron transfer and studied via a synergy between velocity-map imaging anion photoelectron spectroscopy and high-level quantum chemical calculations. The

Can single-walled carbon nanotube diameter be defined by catalyst particle diameter?

December 2, 2019
Author(s)
Mauricio C. Diaz, Jiang Hua, Esko Kauppinen, Renu Sharma, Perla Balbuena
The need of designing and controlling single-walled carbon nanotube (SWCNT) properties is a challenge in a growing nanomaterials-related industry. Recently, great progress has been made experimentally to selectively control SWCNT diameter and chirality

Efficient upgrading of CO to C3 fuel using asymmetric C-C coupling active sites

November 29, 2019
Author(s)
Lee J. Richter, Ahmad R. Kirmani, Xue Wang, Wang Ziyuan, Dinh Cao-Thang, Li Jun, Nam Dae-Hyun, Li Fengwang, Huang Chun-Wei, Tan Chih-Shan, Chen Zitao, Chi Miaofang, Gabardo M. Christine, Seiifitokaldani Ali, Todorovic Petar, Proppe Andrew, Pang Yuanjie, wang yuhang, Ip H. Alexander, Shen-Chuan Lo, shana O. kelley, David Sinton, Edward H. Sargent, Tao-Tao Zhuang, Benjamin Scheffel
The electroreduction of C1 feedgas to high-energy-density fuels provides an attractive avenue to the storage of renewable electricity. Much progress has been made to improve selectivity to C1 and C2 products, however, the selectivity to desirable high

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

Designing Molecular Building Blocks for the Self-assembly of Complex Porous Networks

March 19, 2019
Author(s)
Tiara A. Maula, Harold Hatch, Vincent K. Shen, Rangarajan Srinivas, Jeetain Mittal
Molecular building blocks which self-assemble into large ordered porous networks have been long sought-after, and have led to the development of metal organic frameworks and covalent organic frameworks. However, despite the great potential possessed by

Cross-Ring Fragmentation Patterns in the Tandem Mass Spectra of Underivatized Sialylated Oligosaccharides and Their Special Suitability for Spectrum Library Searching

December 18, 2018
Author(s)
M. L. De Leoz, Yamil Simon, Robert J. Woods, Stephen E. Stein
Reference spectral library searching, while widely used to identify compounds in other areas of mass spectrometry, is not commonly used in glycomics. Building on a study by Cotter and coworkers on analysis of sialylated oligosaccharides using atmospheric

Effects of Nitrogen on the Interface Density of States Distribution in 4H-SiC Metal Oxide Semiconductor Field Effect Transistors: Super-hyperfine Interactions and Near Interface Silicon Vacancy Energy Levels

November 13, 2018
Author(s)
Mark Anders, Patrick M. Lenahan, Arthur H. Edwards, Peter A. Schultz, Renee M. Van Ginhoven
The performance of SiC-based metal-oxide-semiconductor field-effect transistors (MOSFETs) is greatly enhanced by a post oxidation anneal in NO. These anneals greatly improve effective channel mobilities and substantially decrease interface trap densities
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