Publications

Google Scholar Profile:
Publications since 2012

Peilin Liao, Rachel B. Getman, and Randall Q. Snurr, "Optimizing Open Iron Sites in Metal-Organic Frameworks for Ethane Oxidation: A First-Principles Study," ACS Applied Materials & Interfaces, 2017. DOI: 10.1021/acsami.7b02195

Xiaohong Zhang, Torrie E. Sewell, Brittany N. Glatz, Sapna Sarupria, and Rachel B. Getman, "On the Water Structure at Hydrophobic Interfaces and the Roles of Water on Transition-Metal Catalyzed Reactions: A Short Review," Catalysis Today, 2017, 285, 57-64. DOI: 10.1016/j.cattod.2017.02.002

Tianjun Xie, Sapna Sarupria, and Rachel B. Getman, "A DFT and MD Study of Aqueous Phase Dehydrogenation of Glycerol on Pt(111): Comparing Chemical Accuracy versus Computational Expense in Different Methods for Calculating Aqueous Phase System Energies," Molecular Simulation, 2017, 43, 370-378. DOI: 10.1080/08927022.2017.1285403

Steven L. Pellizzeri, Isaac A. Jones, Hieu A. Doan, Randall Q. Snurr, and Rachel B. Getman, "Using Gas-Phase Clusters to Screen Porphyrin-Supported Nanocluster Catalysts for Ethane Oxidation to Ethanol," Catalysis Letters, 2016, 146, 2566-2573. DOI: 10.1007/s10562-016-1890-7

Sean T. Dix, Diego A. Gomez-Gualdron, and Rachel B. Getman, "Implications of Sterically Constrained n-Butane Oxidation Reactions on the Reaction Mechanism and Selectivity to 1-Butanol," Surface Science, 2016, 653, 11-21. DOI: 10.1016/j.susc.2016.05.004

Sean T. Dix, Joseph K. Scott, Rachel B. Getman, and Charles T. Campbell, "Using Degrees of Rate Control to Improve Selective n-Butane Oxidation over Model MOF-Encapsulated Catalysts: Sterically-Constrained Ag3Pd(111)," Faraday Discussions, 2016, 188, 21-38. DOI: 10.1039/C5FD00198F

Diego A. Gomez-Gualdron, Sean T. Dix, Rachel B. Getman, and Randall Q. Snurr, "A Modelling Approach for MOF-Encapsulated Metal Catalysts and Application to n-Butane Oxidation," Physical Chemistry Chemical Physics, 2015, 17, 27596-27608. DOI: 10.1039/C5CP04705F

Cameron J. Bodenschatz, Sapna Sarupria, and Rachel B. Getman, "Molecular-Level Details about Liquid H2O Interactions with CO and Sugar Alcohol Adsorbates on Pt(111) Calculated Using Density Functional Theory and Molecular Dynamics," Journal of Physical Chemistry C, 2015, 119, 13642-13651. DOI: 10.1021/acs.jpcc.5b02333

Rachel Getman, "Book Review: Aravind Asthagiri and Michael J Janik (eds): Computational Catalysis: RSC Catalysis Series (Royal Society of Chemistry)," Catalysis Letters, 2014. DOI: 10.1007/s10562-014-1243-3

Baxter M. Ward and Rachel B. Getman, "Molecular Simulations of Physical and Chemical Adsorption under Gas and Liquid Environments using Force Field- and Quantum Mechanics-Based Methods," Molecular Simulation, 2014, 40, 678-689. DOI: 10.1080/08927022.2013.829226

Marianne B. Lalonde, Rachel B. Getman, Jeong Yong Lee, John M. Roberts, Amy A. Sarjeant, Karl A. Scheidt, Peter A. Georgiev, Jan P. Embs, Juergen Eckert, Omar K. Farha, Randall Q. Snurr, and Joseph T. Hupp, "A Zwitterionic Metal-Organic Framework with Free Carboxylic Acid Sites That Exhibits Enhanced Hydrogen Adsorption Energies," CrystEngComm, 2013. DOI: 10.1039/C3CE40198G

Stephen K. Brand, Yamil J. Colón, Rachel B. Getman, and Randall Q. Snurr, "Design Strategies for Metal Alkoxide Functionalized Metal-Organic Frameworks for Ambient Temperature Hydrogen Storage," Microporous and Mesoporous Materials, 2013, 171, 103-109. DOI: 10.1016/j.micromeso.2012.12.020

Rachel B. Getman, "Molecular Simulations: Force Fields for Carbon Capture," Nature Chemistry, 2012, 4, 777-778. DOI: 10.1038/nchem.1461

Daqiang Yuan, Rachel B. Getman, Zhangwen Wei, Randall Q. Snurr, and Hong-Cai Zhou, "Stepwise Adsorption in a Mesoporous Metal-Organic Framework: Experimental and Computational Analysis," Chemical Communications, 2012, 48, 3297-3299. DOI: 10.1039/C2CC17168F

Rachel B. Getman, Youn-Sang Bae, Christopher E. Wilmer, and Randall Q. Snurr, "Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal-Organic Frameworks," Chemical Reviews, 2012, 112, 703-723. DOI: 10.1021/cr200217c

Publications 2007 - 2011

Rachel B. Getman, Jacob H. Miller, Kenneth Wang, and Randall Q. Snurr, "Metal Alkoxide Functionalization in Metal-Organic Frameworks for Enhanced Ambient-Temperature Hydrogen Storage," Journal of Physical Chemistry C, 2011, 115, 2066-2075. DOI: 10.1021/jp1094068

Rachel B. Getman and William F. Schneider, "DFT-Based Coverage-Dependent Model of Pt-Catalyzed NO Oxidation," ChemCatChem, 2010, 2, 1450-1460. DOI: 10.1002.cctc.201000146

Rachel B. Getman, William F. Schneider, Andrew D. Smeltz, W. Nicholas Delgass, and Fabio H. Ribeiro, "Oxygen-Coverage Effects on Molecular Dissociations at a Pt Metal Surface," Physical Review Letters, 2009, 102, 076101. DOI: 10.1103/PhysRevLett.102.076101

Rachel B. Getman, Ye Xu, and William F. Schneider, "Thermodynamics of Environment-Dependent Oxygen Chemisorption on Pt(111)," Journal of Physical Chemistry C, 2008, 112, 9559-9572. DOI: 10.1021/jp800905a

Ye Xu, Rachel B. Getman, William A. Shelton, and William F. Schneider, "A First-Principles Investigation of the Effect of Pt Cluster Size on CO and NO Oxidation Intermediates and Energetics" Physical Chemistry Chemical Physics, 2008, 10, 6009-6018. DOI: 10.1039/B805179H

Andrew D. Smeltz, Rachel B. Getman, William F. Schneider, and Fabio H. Ribeiro "Coupled Theoretical and Experimental Analysis of Surface Coverage Effects in Pt-Catalyzed NO and O2 Reaction to NO2 on Pt(111)," Catalysis Today, 2008, 136, 84-92. DOI: 10.1016/j.cattod.2007.12.139

Rachel B. Getman and William F. Schneider, "DFT-Based Characterization of the Multiple Adsorption Modes of Nitrogen Oxides on Pt(111)," Journal of Physical Chemistry C, 2007, 111, 389-397. DOI: 10.1021/jp064841p