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Journal of Chemical Theory and Computation|March 6, 2020
A Method for Obtaining Liquid-Solid Adsorption Rates from Molecular Dynamics Simulations: Applied to Methanol on Pt(111) in H<sub>2</sub>OXiaohong Zhang, Aditya Savara, Rachel B GetmanACS Applied Materials & Interfaces|April 11, 2017
Optimizing Open Iron Sites in Metal-Organic Frameworks for Ethane Oxidation: A First-Principles StudyPeilin Liao, Rachel B Getman, Randall Q SnurrPhysical Chemistry Chemical Physics : PCCP|February 2, 2022
Influence of an electrified interface on the entropy and energy of solvation of methanol oxidation intermediates on platinum(111) under explicit solvationAli Estejab, Ricardo A García Cárcamo, Rachel B GetmanPhysical Chemistry Chemical Physics : PCCP|May 1, 2019
Insights into how the aqueous environment influences the kinetics and mechanisms of heterogeneously-catalyzed COH* and CH<sub>3</sub>OH* dehydrogenation reactions on Pt(111)Cameron J Bodenschatz, Tianjun Xie, Xiaohong Zhang, et al.The Journal of Chemical Physics|February 25, 2025
Prediction of hydration energies of adsorbates at Pt(111) and liquid water interfaces using machine learningJiexin Shi, Xiaohong Zhang, Venkata Rohit Punyapu, et al.Journal of Chemical Information and Modeling|March 2, 2019
Free Energies of Catalytic Species Adsorbed to Pt(111) Surfaces under Liquid Solvent Calculated Using Classical and Quantum ApproachesXiaohong Zhang, Ryan S DeFever, Sapna Sarupria, et al.Physical Chemistry Chemical Physics : PCCP|October 1, 2008
A first-principles investigation of the effect of Pt cluster size on CO and NO oxidation intermediates and energeticsYe Xu, Rachel B Getman, William A Shelton, et al.Journal of the American Chemical Society|January 24, 2023
Computational and Experimental Characterization of the Ligand Environment of a Ni-Oxo Catalyst Supported in the Metal-Organic Framework NU-1000Stephen P Vicchio, Zhihengyu Chen, Karena W Chapman, et al.Faraday Discussions|June 9, 2016
Using degrees of rate control to improve selective n-butane oxidation over model MOF-encapsulated catalysts: sterically-constrained Ag3Pd(111)Sean T Dix, Joseph K Scott, Rachel B Getman, et al.Physical Chemistry Chemical Physics : PCCP|October 2, 2015
A modelling approach for MOF-encapsulated metal catalysts and application to n-butane oxidationDiego A Gomez-Gualdron, Sean T Dix, Rachel B Getman, et al.Pageof 3