Publications by authors named "Rachel B Getman"

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Prediction of hydration energies of adsorbates at Pt(111) and liquid water interfaces using machine learning.
Jiexin Shi, Xiaohong Zhang, Venkata Rohit Punyapu, Rachel B Getman

J Chem Phys· February 2025

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Investigation of Rare Earth Element Binding to a Surface-Bound Affinity Peptide Derived from EF-Hand Loop I of Lanmodulin.
Geeta Verma, Jacob Hostert, Alex A Summerville, Alicia S Robang, Ricardo Garcia Carcamo, Rachel B Getman

ACS Appl Mater Interfaces· April 2024

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Atomically Precise Single-Site Catalysts via Exsolution in a Polyoxometalate-Metal-Organic-Framework Architecture.
Zhihengyu Chen, S M Gulam Rabbani, Qin Liu, Wentuan Bi, Jiaxin Duan, Rachel B Getman

J Am Chem Soc· March 2024

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Poisoning of Pt/γ-AlO Aqueous Phase Reforming Catalysts by Ketone and Diketone-Derived Surface Species.
Bryan J Hare, Ricardo A Garcia Carcamo, Luke L Daemen, Yongqiang Cheng, Rachel B Getman

ACS Catal· February 2024

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Aqueous Structure of Lanthanide-EDTA Coordination Complexes Determined by a Combined DFT/EXAFS Approach.
Adam Smerigan, Sayani Biswas, Fernando D Vila, Jiyun Hong, Jorge Perez-Aguilar, Rachel B Getman

Inorg Chem· September 2023

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Synthetic Access to a Framework-Stabilized and Fully Sulfided Analogue of an Anderson Polyoxometalate that is Catalytically Competent for Reduction Reactions.
Jiaxin Duan, Hafeera Shabbir, Zhihengyu Chen, Wentuan Bi, Qin Liu, Rachel B Getman

J Am Chem Soc· April 2023

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Computational and Experimental Characterization of the Ligand Environment of a Ni-Oxo Catalyst Supported in the Metal-Organic Framework NU-1000.
Stephen P Vicchio, Zhihengyu Chen, Karena W Chapman, Rachel B Getman

J Am Chem Soc· February 2023

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Differences in solvation thermodynamics of oxygenates at Pt/AlO perimeter versus Pt(111) terrace sites.
Ricardo A Garcia Carcamo, Xiaohong Zhang, Ali Estejab, Jiarun Zhou, Bryan J Hare, Rachel B Getman

iScience· February 2023

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Effect of manganese substitution of ferrite nanoparticles on particle grain structure.
Zichun Yan, Anish Chaluvadi, Sara FitzGerald, Sarah Spence, Christopher Bleyer, Rachel B Getman

Nanoscale Adv· September 2022

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Influence of an electrified interface on the entropy and energy of solvation of methanol oxidation intermediates on platinum(111) under explicit solvation.
Ali Estejab, Ricardo A García Cárcamo, Rachel B Getman

Phys Chem Chem Phys· February 2022

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Site Densities, Rates, and Mechanism of Stable Ni/UiO-66 Ethylene Oligomerization Catalysts.
Benjamin Yeh, Stephen P Vicchio, Saumil Chheda, Jian Zheng, Julian Schmid, Rachel B Getman

J Am Chem Soc· December 2021

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A Method for Obtaining Liquid-Solid Adsorption Rates from Molecular Dynamics Simulations: Applied to Methanol on Pt(111) in HO.
Xiaohong Zhang, Aditya Savara, Rachel B Getman

J Chem Theory Comput· April 2020

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Free Energies of Catalytic Species Adsorbed to Pt(111) Surfaces under Liquid Solvent Calculated Using Classical and Quantum Approaches.
Xiaohong Zhang, Ryan S DeFever, Sapna Sarupria, Rachel B Getman

J Chem Inf Model· May 2019

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Insights into how the aqueous environment influences the kinetics and mechanisms of heterogeneously-catalyzed COH* and CHOH* dehydrogenation reactions on Pt(111).
Cameron J Bodenschatz, Tianjun Xie, Xiaohong Zhang, Rachel B Getman

Phys Chem Chem Phys· May 2019

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics.
Cameron J Bodenschatz, Xiaohong Zhang, Tianjun Xie, Jeremy Arvay, Sapna Sarupria, Rachel B Getman

J Vis Exp· April 2019

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Sinter-Resistant Platinum Catalyst Supported by Metal-Organic Framework.
In Soo Kim, Zhanyong Li, Jian Zheng, Ana E Platero-Prats, Andreas Mavrandonakis, Rachel B Getman

Angew Chem Int Ed Engl· January 2018

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Optimizing Open Iron Sites in Metal-Organic Frameworks for Ethane Oxidation: A First-Principles Study.
Peilin Liao, Rachel B Getman, Randall Q Snurr

ACS Appl Mater Interfaces· October 2017

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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, Charles T Campbell

Faraday Discuss· July 2016

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A modelling approach for MOF-encapsulated metal catalysts and application to n-butane oxidation.
Diego A Gomez-Gualdron, Sean T Dix, Rachel B Getman, Randall Q Snurr

Phys Chem Chem Phys· November 2015

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Molecular simulations: Force fields for carbon capture.
Rachel B Getman

Nat Chem· October 2012

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Stepwise adsorption in a mesoporous metal-organic framework: experimental and computational analysis.
Daqiang Yuan, Rachel B Getman, Zhangwen Wei, Randall Q Snurr, Hong-Cai Zhou

Chem Commun (Camb)· April 2012

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Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal-organic frameworks.
Rachel B Getman, Youn-Sang Bae, Christopher E Wilmer, Randall Q Snurr

Chem Rev· February 2012

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A first-principles investigation of the effect of Pt cluster size on CO and NO oxidation intermediates and energetics.
Ye Xu, Rachel B Getman, William A Shelton, William F Schneider

Phys Chem Chem Phys· October 2008

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