Rachel B. Getman - Publications

Affiliations: 
Clemson University, Clemson, SC, United States 
Area:
computational catalysis, molecular simulations
Website:
http://www.clemson.edu/ces/computationalcatalysis/index.html

29 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2017 Kim IS, Li Z, Zheng J, Platero-Prats AE, Mavrandonakis A, Pellizzeri S, Ferrandon M, Vjunov A, Gallington LC, Webber T, Vermeulen NA, Penn RL, Getman RB, Cramer CJ, Chapman KW, et al. Sinter-Resistant Platinum Catalyst Supported by Metal-Organic Framework. Angewandte Chemie (International Ed. in English). PMID 29205697 DOI: 10.1002/anie.201708092  0.32
2017 Kim IS, Li Z, Zheng J, Platero-Prats AE, Mavrandonakis A, Pellizzeri S, Ferrandon M, Vjunov A, Gallington LC, Webber T, Vermeulen NA, Penn RL, Getman RB, Cramer CJ, Chapman KW, et al. Sinter-Resistant Platinum Catalyst Supported by Metal-Organic Framework. Angewandte Chemie (International Ed. in English). PMID 29205697 DOI: 10.1002/anie.201708092  0.32
2017 Liao P, Getman RB, Snurr RQ. Optimizing Open Iron Sites in Metal-Organic Frameworks for Ethane Oxidation: A First-Principles Study. Acs Applied Materials & Interfaces. PMID 28394564 DOI: 10.1021/acsami.7b02195  1
2016 Dix ST, Scott JK, Getman RB, Campbell CT. Using degrees of rate control to improve selective n-butane oxidation over model MOF-encapsulated catalysts: sterically-constrained Ag3Pd(111). Faraday Discussions. PMID 27271786 DOI: 10.1039/c5fd00198f  1
2015 Gomez-Gualdron DA, Dix ST, Getman RB, Snurr RQ. A modelling approach for MOF-encapsulated metal catalysts and application to n-butane oxidation. Physical Chemistry Chemical Physics : Pccp. 17: 27596-608. PMID 26426485 DOI: 10.1039/c5cp04705f  1
2015 Bodenschatz CJ, Sarupria S, Getman RB. 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. 119: 13642-13651. DOI: 10.1021/acs.jpcc.5b02333  1
2014 Ward BM, Getman RB. Molecular simulations of physical and chemical adsorption under gas and liquid environments using force field- and quantum mechanics-based methods Molecular Simulation. 40: 678-689. DOI: 10.1080/08927022.2013.829226  1
2014 Dix ST, Getman RB. Computational design of highly selective transition metal catalysts encapsulated by metal-organic frameworks for butane oxidation to 1-butanol Catalysis and Reaction Engineering Division 2014 - Core Programming Area At the 2014 Aiche Annual Meeting. 2: 721.  1
2014 Bodenschatz C, Getman RB. A combined density functional theory and molecular dynamics approach for quantifying catalytic energies in water Catalysis and Reaction Engineering Division 2014 - Core Programming Area At the 2014 Aiche Annual Meeting. 1: 248-249.  1
2013 Lalonde MB, Getman RB, Lee JY, Roberts JM, Sarjeant AA, Scheidt KA, Georgiev PA, Embs JP, Eckert J, Farha OK, Snurr RQ, Hupp JT. A zwitterionic metal-organic framework with free carboxylic acid sites that exhibits enhanced hydrogen adsorption energies Crystengcomm. 15: 9408-9414. DOI: 10.1039/c3ce40198g  1
2013 Brand SK, Colón YJ, Getman RB, Snurr RQ. Design strategies for metal alkoxide functionalized metal-organic frameworks for ambient temperature hydrogen storage Microporous and Mesoporous Materials. 171: 103-109. DOI: 10.1016/j.micromeso.2012.12.020  1
2012 Getman RB. Molecular simulations: Force fields for carbon capture Nature Chemistry. 4: 777-778. PMID 23000988 DOI: 10.1038/nchem.1461  1
2012 Yuan D, Getman RB, Wei Z, Snurr RQ, Zhou HC. Stepwise adsorption in a mesoporous metal-organic framework: experimental and computational analysis. Chemical Communications (Cambridge, England). 48: 3297-9. PMID 22358259 DOI: 10.1039/c2cc17168f  1
2012 Getman RB, Bae YS, Wilmer CE, Snurr RQ. Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal-organic frameworks Chemical Reviews. 112: 703-723. PMID 22188435 DOI: 10.1021/cr200217c  1
2012 Enszer JA, Goodrich VE, Getman RB. Improvements in computational methods courses in chemical engineering Asee Annual Conference and Exposition, Conference Proceedings 1
2011 Getman RB, Miller JH, Wang K, Snurr RQ. Metal alkoxide functionalization in metal-organic frameworks for enhanced ambient-temperature hydrogen storage Journal of Physical Chemistry C. 115: 2066-2075. DOI: 10.1021/jp1094068  1
2010 Getman RB, Schneider WF. DFT-based coverage-dependent model of Pt-catalyzed NO oxidation Chemcatchem. 2: 1450-1460. DOI: 10.1002/cctc.201000146  1
2010 Getman RB, Snurr RQ. Linker design in metal-organic frameworks for enhanced ambient temperature H2 storage 10aiche - 2010 Aiche Annual Meeting, Conference Proceedings 1
2009 Getman RB, Schneider WF, Smeltz AD, Delgass WN, Ribeiro FH. Oxygen-coverage effects on molecular dissociations at a Pt metal surface Physical Review Letters. 102. DOI: 10.1103/PhysRevLett.102.076101  1
2009 Schneider WF, Getman RB, Phatak A, Smeltz AD, Delgass WN, Ribeiro FH. First-principles modeling of coverage-dependent rates of catalytic oxidations Acs National Meeting Book of Abstracts 1
2009 Schneider WF, Getman RB. Convergence between theory and experiment for catalytic NO oxidation Acs National Meeting Book of Abstracts 1
2008 Xu Y, Getman RB, Shelton WA, Schneider WF. A first-principles investigation of the effect of Pt cluster size on CO and NO oxidation intermediates and energetics. Physical Chemistry Chemical Physics : Pccp. 10: 6009-18. PMID 18825289 DOI: 10.1039/b805179h  1
2008 Getman RB, Xu Y, Schneider WF. Thermodynamics of environment-dependent oxygen chemisorption on Pt(111) Journal of Physical Chemistry C. 112: 9559-9572. DOI: 10.1021/jp800905a  1
2008 Smeltz AD, Getman RB, Schneider WF, Ribeiro FH. Coupled theoretical and experimental analysis of surface coverage effects in Pt-catalyzed NO and O2 reaction to NO2 on Pt(1 1 1) Catalysis Today. 136: 84-92. DOI: 10.1016/j.cattod.2007.12.139  1
2008 Xu Y, Getman RB, Shelton WA, Schneider WF. Nano-scale environmental effects in the reactivity of platinum clusters Aiche Annual Meeting, Conference Proceedings 1
2008 Getman RB, Schneider W. A quantum chemical approach to understanding how gas phase conditions affect the thermodynamics and kinetics of oxidation catalysis Aiche Annual Meeting, Conference Proceedings 1
2007 Getman RB, Schneider WF. DFT-based characterization of the multiple adsorption modes of nitrogen oxides on Pt(111) Journal of Physical Chemistry C. 111: 389-397. DOI: 10.1021/jp064841p  1
2007 Getman RB, Schneider WF. Investigation of NO oxidation catalysis on Pt(111) with regard to reaction conditions Acs National Meeting Book of Abstracts 1
2006 Getman RB, Schneider WF. Investigation of nitric oxide oxidation catalysis on Pt(111) using density functional theory Aiche Annual Meeting, Conference Proceedings 1
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