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Chemistry

Theoretical chemistry and modeling

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Displaying 51 - 75 of 194

Path-integral calculation of the third dielectric virial coefficient of noble gases

December 15, 2021
Author(s)
Giovanni Garberoglio, Allan H. Harvey, Bogumil Jeziorski
We present a rigorous framework for fully quantum calculation of the third dielectric virial coefficient C_eps(T) of noble gases, including exchange effects. The quantum efects are taken into account with the path-integral Monte Carlo method. Calculations

HDX-MS and MD simulations provide evidence for stabilization of the IgG1- FcgRIa (CD64a) immune complex through intermolecular glycoprotein bonds

December 8, 2021
Author(s)
Kyle Anderson, Kerry Scott, Christina Bergonzo, Ioannis Karageorgos, Elyssia Gallagher, Venkata Tayi, Michael Butler, Jeffrey W. Hudgens
Previous reports present different models for the stabilization of the Fc—FcγRI immune complex. Although accord exists on the importance of L235 in IgG1 and some hydrophobic contacts for complex stabilization, discord exists regarding the existence of

Dual current anomalies and quantum transport within extended reservoir simulations

October 19, 2021
Author(s)
Gabriela Wojtowicz, Justin E. Elenewski, Marek Rams, Michael P. Zwolak
Quantum transport simulations are rapidly evolving, including the development of well–controlled tensor network techniques for many– body transport calculations. One particularly powerful approach combines matrix product states with extended reservoirs —

Performance of Reservoir Discretizations in Quantum Transport Simulations

September 29, 2021
Author(s)
Justin E. Elenewski, Gabriela Wojtowicz, Marek Rams, Michael P. Zwolak
Quantum transport simulations require a level of discretization, often achieved through an explicit representation of the electronic reservoirs. These representations should converge to the same continuum limit, though there is a trade-off between a given

Recommendation system to predict missing adsorption properties of nanoporous materials

September 7, 2021
Author(s)
Arni Sturluson, Ali Raza, Grant McConachie, Daniel Siderius, Xaioli Fern, Cory Simon
Nanoporous materials (NPMs) selectively adsorb and concentrate gases into their pores and thus could be used to store, capture, and sense many different gases. Modularly synthesized classes of NPMs, such as covalent organic frameworks (COFs), offer a large

Field-induced dehydration and optimal ionic escape paths for C2N membranes

June 11, 2021
Author(s)
Miroslav Barabash, William Gibby, Dmitry Luchinsky, Binquan Luan, Alexander Smolyanitsky, Peter McClintock
Most analytic theories describing electrostatically driven ion transport through water-filled nanopores assume that the corresponding permeation barriers are bias-independent. While this assumption may hold for sufficiently wide pores under infinitely

Predicting anomalous quantum confinement effect in van der Waals materials

April 21, 2021
Author(s)
Francesca Tavazza, Kamal Choudhary
Materials with van der Waals bonding are known to exhibit a quantum confinement effect, in which the electronic band gap of the three-dimensional realization of a material is lower than that of its two-dimensional (2D) counterpart. However, the possibility

Data Reduction Tool for Spherical Constant Volume Flame Experiments

April 2, 2021
Author(s)
Michael Hegetschweiler, Gregory T. Linteris
A data reduction tool was developed to conveniently post-process spherical constant volume flame experiments. Such experiments are employed to obtain laminar flame velocities in a premixed gas mixture. The setup is relatively simple and the only recorded

The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

November 12, 2020
Author(s)
Kamal Choudhary, Kevin Garrity, Andrew C. Reid, Brian DeCost, Adam Biacchi, Angela R. Hight Walker, Zachary Trautt, Jason Hattrick-Simpers, Aaron Kusne, Andrea Centrone, Albert Davydov, Francesca Tavazza, Jie Jiang, Ruth Pachter, Gowoon Cheon, Evan Reed, Ankit Agrawal, Xiaofeng Qian, Vinit Sharma, Houlong Zhuang, Sergei Kalinin, Ghanshyam Pilania, Pinar Acar, Subhasish Mandal, David Vanderbilt, Karin Rabe
The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated infrastructure to accelerate materials discovery and design using density functional theory (DFT), classical force-fields (FF), and machine learning (ML) techniques

Extrapolation And Interpolation Strategies For Efficiently Estimating Structural Observables As a Function Of Temperature And Density

October 8, 2020
Author(s)
Jacob I. Monroe, Harold Wickes Hatch, Nathan NMN Mahynski, M. Scott Shell, Vincent K. Shen
Thermodynamic extrapolation has previously been used to predict arbitrary structural observables in molecular simulations at temperatures (or relative chemical potentials in open- system mixtures) different from those at which the simulation was performed
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