Rachel B. Getman - Publications

Clemson University, Clemson, SC, United States 
computational catalysis, molecular simulations

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
2020 Zhang X, Savara A, Getman RB. A Method for Obtaining Liquid-Solid Adsorption Rates from Molecular Dynamics Simulations: Applied to Methanol on Pt(111) in HO. Journal of Chemical Theory and Computation. PMID 32134649 DOI: 10.1021/Acs.Jctc.9B01249  0.331
2020 Shabbir H, Pellizzeri S, Ferrandon M, Kim IS, Vermeulen NA, Farha OK, Delferro M, Martinson ABF, Getman RB. Influence of spin state and electron configuration on the active site and mechanism for catalytic hydrogenation on metal cation catalysts supported on NU-1000: insights from experiments and microkinetic modeling Catalysis Science & Technology. 10: 3594-3602. DOI: 10.1039/D0Cy00394H  0.46
2020 Xie T, Hare BJ, Meza-Morales PJ, Sievers C, Getman RB. Identification of the Active Sites in the Dehydrogenation of Methanol on Pt/Al2O3 Catalysts Journal of Physical Chemistry C. 124: 19015-19023. DOI: 10.1021/Acs.Jpcc.0C03717  0.364
2019 Bodenschatz CJ, Xie T, Zhang X, Getman RB. Insights into how the aqueous environment influences the kinetics and mechanisms of heterogeneously-catalyzed COH* and CHOH* dehydrogenation reactions on Pt(111). Physical Chemistry Chemical Physics : Pccp. PMID 31038522 DOI: 10.1039/C9Cp00824A  0.378
2019 Bodenschatz CJ, Zhang X, Xie T, Arvay J, Sarupria S, Getman RB. Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics. Journal of Visualized Experiments : Jove. PMID 31033957 DOI: 10.3791/59284  0.408
2019 Zhang X, DeFever RS, Sarupria S, Getman RB. Free Energies of Catalytic Species Adsorbed to Pt(111) Surfaces under Liquid Solvent Calculated using Classical and Quantum Approaches. Journal of Chemical Information and Modeling. PMID 30821458 DOI: 10.1021/Acs.Jcim.9B00089  0.395
2019 Nandy A, Zhu J, Janet JP, Duan C, Getman RB, Kulik HJ. Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal–Oxo Intermediate Formation Acs Catalysis. 9: 8243-8255. DOI: 10.1021/Acscatal.9B02165  0.357
2018 Pellizzeri S, Barona M, Bernales V, Miró P, Liao P, Gagliardi L, Snurr RQ, Getman RB. Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene Catalysis Today. 312: 149-157. DOI: 10.1016/J.Cattod.2018.02.024  0.656
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  0.362
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  0.362
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  0.669
2017 Xie T, Sarupria S, Getman RB. A DFT and MD study of aqueous-phase dehydrogenation of glycerol on Pt(1 1 1): comparing chemical accuracy versus computational expense in different methods for calculating aqueous-phase system energies Molecular Simulation. 43: 370-378. DOI: 10.1080/08927022.2017.1285403  0.32
2017 Zhang X, Sewell TE, Glatz B, Sarupria S, Getman RB. On the water structure at hydrophobic interfaces and the roles of water on transition-metal catalyzed reactions: A short review Catalysis Today. 285: 57-64. DOI: 10.1016/J.Cattod.2017.02.002  0.37
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  0.443
2016 Dix ST, Gómez-Gualdrón DA, Getman RB. Implications of sterically constrained n-butane oxidation reactions on the reaction mechanism and selectivity to 1-butanol Surface Science. 653: 11-21. DOI: 10.1016/J.Susc.2016.05.004  0.466
2016 Pellizzeri S, Jones IA, Doan HA, Snurr RQ, Getman RB. Using Gas-Phase Clusters to Screen Porphyrin-Supported Nanocluster Catalysts for Ethane Oxidation to Ethanol Catalysis Letters. 146: 2566-2573. DOI: 10.1007/S10562-016-1890-7  0.558
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  0.611
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  0.415
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  0.431
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.  0.412
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  0.592
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  0.724
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  0.592
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  0.718
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  0.615
2010 Getman RB, Snurr RQ. Linker design in metal-organic frameworks for enhanced ambient temperature H2 storage 10aiche - 2010 Aiche Annual Meeting, Conference Proceedings 0.551
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  0.312
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  0.363
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  0.331
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