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Chemistry

Theoretical chemistry & modeling

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Displaying 101 - 125 of 325

High-throughput Density Functional Perturbation Theory and Machine Learning Predictions of Infrared, Piezoelectric and Dielectric Responses

May 27, 2020
Author(s)
Kamal Choudhary, Kevin F. Garrity, Vinit Sharma, Adam J. Biacchi, Francesca M. Tavazza, Angela R. Hight Walker
In this work, combining high-throughput (HT) density functional perturbation theory and supervised machine learning approaches, we explored the territory of compounds with interesting infrared, piezoelectric and dielectric properties. We have computed Γ

Entropy Scaling of Viscosity – I: A Case Study of Propane

May 12, 2020
Author(s)
Ian H. Bell
In this work a broadly-applicable and simple approach for developing high accuracy viscosity correlations yielding uncertainties approximately equal to the uncertainties of the underlying data is presented. The approach is based on the combination of a

A Single Amino Acid Substitution Alters ClpS Binding Specificity

March 27, 2020
Author(s)
Christina Bergonzo, Jennifer A. Tullman, Kunal Dharmadhikari, Emily Samuels, Makenzie Christensen
ClpS is a small protein currently under development as a probe for detecting specific N-terminal amino acids of peptides. In order for ClpS to be used in this manner, it is important to understand the structural reasons for how and why ClpS recognizes

A Benchmark Open-Source Implementation of COSMO-SAC

February 14, 2020
Author(s)
Ian H. Bell, Erik Mickoleit, Chieh-Ming Hsieh, Shiang-Tai Lin, Jadran Vrabec, Cornelia Breitkopf, Andreas J?ger
The COSMO-SAC modeling approach has found wide application in a range of industries due to its good predictive capabilities. While UNIFAC is in general more accurate than COSMO-SAC, the UNIFAC model contains many adjustable parameters and cannot be used if

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
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