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Chemistry

Theoretical chemistry and modeling

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Displaying 101 - 125 of 194

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

Polymorphism and thermophysical properties of L- and DL-menthol

November 5, 2018
Author(s)
Vojtech Stejfa, Ala Bazyleva, Michal Fulem, Jan Rohlicek, Eliska Skorepova, Kvetoslav Ruzicka, Andrey V. Blokhin
The thermodynamic properties, phase behavior, and kinetics of polymorph transformations of racemic (DL-) and enantiopure (L-) menthol were studied using a combination of advanced experimental techniques, including static vapor pressure measurements

Thermodynamic Properties of Organic Substances: Experiment, Modeling, and Technological Applications

October 26, 2018
Author(s)
Gennady J. Kabo, Andrey V. Blokhin, Eugene Paulechka, Gennady N. Roganov, Michael D. Frenkel, Iosif A. Yursha, Vladimir Diky, Dzmitry H. Zaitsau, Ala Bazyleva, Vladimir V. Simirsky, Larisa Karpushenkava, Viktor M. Sevruk
In this review, results of the studies of thermodynamic properties of organic substances conducted at the Chemistry Department of the Belarusian State University (Minsk, Belarus) over a period of more than 50 years are summarized. Emphasis is made on

Complex coacervation in polyelectrolytes from a coarse-grained model

August 22, 2018
Author(s)
Vivek M. Prabhu, Marat Andreev, Jian Qin, Matthew Tirrell, Juan J. de Pablo, Jack F. Douglas
Polyelectrolyte coacervation refers to the formation of distinct liquid phases that arise when polyelectrolytes of opposite charge are mixed under appropriate polymer and salt concentrations. Molecular-level studies of complex polyelectrolyte coacervation

A Spin-1 Representation for Dual-Funnel Energy Landscapes

July 20, 2018
Author(s)
Justin E. Elenewski, Kirill Velizhanin, Michael P. Zwolak
The interconversion between left- and right-handed helical folds of a polypeptide defines a dual-funneled free energy landscape. In this context, the funnel minima are connected through a continuum of unfolded conformations, evocative of the classical

Polyelectrolyte association and solvation

July 10, 2018
Author(s)
Alexandros Chremos, Jack F. Douglas
There has been significant interest in the tendency of highly charged particles having the same charge to form dynamic clusters in solution, but an accepted theoretical framework that can account for this ubiquitous phenomenon has been slow to develop. The

Design and Implementation of pyPRISM: A Polymer Liquid-State Theory Framework

June 15, 2018
Author(s)
Tyler B. Martin, Thomas E. Gartner, Ronald L. Jones, Chad R. Snyder, Arthi Jayaraman
Polymer Reference Interaction Site Model (PRISM) theory describes the equilibrium spatial- correlations, thermodynamics, and structure of liquid- like polymer systems and macromolecular materials. Here, we describe the code structure, implementation, and

Energy Renormalization Method for the Coarse-Graining of Polymer Viscoelasticity

May 10, 2018
Author(s)
Jake Song, David D. Hsu, Kenneth R. Shull, Frederick R. Phelan Jr., Jack F. Douglas, Wenjie Xia, Sinan Keten
Developing time and temperature transferable coarse-grained (CG) models is essential for the computational prediction and design of polymeric glass-forming materials, but this goal has remained elusive. The dynamics of CG models are often greatly altered
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