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Chemistry

Theoretical chemistry and modeling

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Displaying 1 - 25 of 194

Recommended Second Virial Coefficients for Nitrogen and Oxygen

October 15, 2026
Author(s)
Robert Hellmann, Giovanni Garberoglio, Allan Harvey
We provide recommended values for the second virial coefficient, B(T), and its uncertainty, for molecular nitrogen and oxygen. The temperature range covered is 20–3000 K for nitrogen and 20–2000 K for oxygen. The recommendations are based on tuning

Improved Correlations for the Static Dielectric Constant of Hydrogen

October 7, 2026
Author(s)
Guinevere Sellner, Liam Tenardi, Paul Stanwix, Eric May, Allan Harvey
Accurate values of the static dielectric constant of hydrogen are important for both fundamental thermophysical property calculations and emerging dielectric-based sensing applications in hydrogen liquefaction, storage, and processing systems. Previous

X-ray Absorption and Resonant X-ray Emission at the Carbon Edge of Li$_2$CO$_3$

September 8, 2026
Author(s)
John Vinson, Terrence Jach, Rainer Unterumsberger, Michael Woodcox, Burkhard Beckhoff
While highly successful, density functional theory is known to have limitations owing to its neglect of many-body electron-electron interactions. This neglect leads to errors in the single-particle energies, leading to underestimated band gaps and band

Understanding the Electronic Structure of Ruthenium Oxides during Redox Cycling with High Energy Resolution X-ray Absorption Spectroscopy

August 11, 2026
Author(s)
R. Soyoung Kim, Oscar Parades Mellone, John Vinson, Angel Garcia-Esparza, Mengxin Liu, Ikenna Chris-Okoro, Eric Zhao, Yiming Ding, Haoyi Li, Lei Zhang, Geoffroy Hautier, Tanja Cuk, Jin Suntivich, Dhananjay Kumar, Dimosthenis Sokaras, Junko Yano
Ruthenium oxides are essential catalysts and charge storage materials whose performance across reactions, from the oxygen evolution reaction to the chlor-alkali process, depends critically on reversible Ru redox cycling and the associated electronic

From Intermolecular Poses to Thermodynamics Using Subdivided Spheres

June 9, 2026
Author(s)
Isabel Vinterbladh, Jordan Bye, Robin Curtis, Harold Hatch, Sergei Grudinin, Mikael Lund
Computing molecular thermodynamic properties is instrumental in multiple scientific disciplines, such as statistical physics, N-body simulations, and molecular docking. However, exact thermodynamic calculations are almost always not feasible. In this work

Parameterizing modified nucleic acids for molecular simulations in the AMBER MD software environment

January 6, 2026
Author(s)
Olivia Love, Rodrigo Galindo-Murillo, Daniel Roe, Pablo D. Dans, Thomas E. Cheatham III, Akanksha Manghrani, Christina Bergonzo
Parameterizing modified nucleic acids is a difficult but necessary task for expanding the simulated space of oligonucleotides, including both naturally occurring structures and those with pharmaceutical relevance. In lieu of expensive and difficult

An Autonomous Agent for Soft Material Structural Optimization and Discovery

June 6, 2025
Author(s)
Tyler Martin, Austin McDannald, Aaron Kusne, Peter Beaucage
The pace of formulation (re)development and design is rapidly increasing as both consumers and new legislation demand products that do less harm to the environment while maintaining high standards of performance. To meet this need, we have developed an

The Role of Cu+3 in Oxygen Evolution Activity of Copper-Oxides

May 1, 2025
Author(s)
Pooja Basera, Yang Zhao, Angel Garcia-Esparza, Finn Babbe, Neha Bothra, John Vinson, Dimosthenis Sokaras, Junko Yano, Shannon Boettcher, Michal Bajdich
Cu-based oxides and hydroxides represent an important class of materials from a catalytic and corrosion perspective. In this study, we investigate the formation of bulk and surface Cu+3 species stable under water oxidation catalysis in alkaline media. So

Platinum Hydride Formation during Cathodic Corrosion in Aqueous Solutions

January 22, 2025
Author(s)
Thomas Hersbach, Angel T. Garcia-Esparza, Selwyn Hanselman, Thijs Hoogenboom, Ian McCrum, Dimitra Anastasiadou, Jeremey Feaster, Thomas Jaramillo, John Vinson, Thomas Kroll, Amanda Garcia, Petr Krtil, Dimosthenis Sokaras, Marc Koper
Cathodic corrosion is an electrochemical phenomenon that dramatically etches metals under commonly used electrocatalytic conditions. Though cathodic corrosion is thought to occur by forming a metal-containing anion, such an ion has not yet been observed

Elucidating thermodynamically driven structure-property relations for zeolite adsorption using neural networks

November 14, 2024
Author(s)
Christopher Rzepa, Devin Dabagian, Daniel Siderius, Harold Hatch, Vincent Shen, Jeetain Mittal, Srinivas Rangarajan
Understanding the origin and the effect of confinement of molecules and transition states within the micropores of a zeolite can enable targeted design of such materials for catalysis, gas storage, and membrane-based separations. Linear correlations of
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