Rachel B. Getman
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Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal–organic frameworks
RB Getman, YS Bae, CE Wilmer, RQ Snurr
Chemical reviews 112 (2), 703-723, 2012
Thermodynamics of environment-dependent oxygen chemisorption on Pt (111)
RB Getman, Y Xu, WF Schneider
The Journal of Physical Chemistry C 112 (26), 9559-9572, 2008
Metal alkoxide functionalization in metal− organic frameworks for enhanced ambient-temperature hydrogen storage
RB Getman, JH Miller, K Wang, RQ Snurr
The Journal of Physical Chemistry C 115 (5), 2066-2075, 2011
Oxygen-coverage effects on molecular dissociations at a Pt metal surface
RB Getman, WF Schneider, AD Smeltz, WN Delgass, FH Ribeiro
Physical review letters 102 (7), 076101, 2009
DFT-based characterization of the multiple adsorption modes of nitrogen oxides on Pt (111)
RB Getman, WF Schneider
The Journal of Physical Chemistry C 111 (1), 389-397, 2007
DFT‐based coverage‐dependent model of Pt‐catalyzed NO oxidation
RB Getman, WF Schneider
ChemCatChem 2 (11), 1450-1460, 2010
Coupled theoretical and experimental analysis of surface coverage effects in Pt-catalyzed NO and O2 reaction to NO2 on Pt (1 1 1)
AD Smeltz, RB Getman, WF Schneider, FH Ribeiro
Catalysis Today 136 (1-2), 84-92, 2008
Sinter‐resistant platinum catalyst supported by metal–organic framework
IS Kim, Z Li, J Zheng, AE Platero‐Prats, A Mavrandonakis, S Pellizzeri, ...
Angewandte Chemie International Edition 57 (4), 909-913, 2018
Machine learning accelerates the discovery of design rules and exceptions in stable metal–oxo intermediate formation
A Nandy, J Zhu, JP Janet, C Duan, RB Getman, HJ Kulik
Acs Catalysis 9 (9), 8243-8255, 2019
Stepwise adsorption in a mesoporous metal–organic framework: experimental and computational analysis
D Yuan, RB Getman, Z Wei, RQ Snurr, HC Zhou
Chemical Communications 48 (27), 3297-3299, 2012
A first-principles investigation of the effect of Pt cluster size on CO and NO oxidation intermediates and energetics
Y Xu, RB Getman, WA Shelton, WF Schneider
Physical Chemistry Chemical Physics 10 (39), 6009-6018, 2008
Optimizing open iron sites in metal–organic frameworks for ethane oxidation: a first-principles study
P Liao, RB Getman, RQ Snurr
ACS applied materials & interfaces 9 (39), 33484-33492, 2017
Molecular-Level Details about Liquid H2O Interactions with CO and Sugar Alcohol Adsorbates on Pt(111) Calculated Using Density Functional Theory and …
CJ Bodenschatz, S Sarupria, RB Getman
The Journal of Physical Chemistry C 119 (24), 13642-13651, 2015
On the water structure at hydrophobic interfaces and the roles of water on transition-metal catalyzed reactions: A short review
X Zhang, TE Sewell, B Glatz, S Sarupria, RB Getman
Catalysis Today 285, 57-64, 2017
Free energies of catalytic species adsorbed to pt (111) surfaces under liquid solvent calculated using classical and quantum approaches
X Zhang, RS DeFever, S Sarupria, RB Getman
Journal of chemical information and modeling 59 (5), 2190-2198, 2019
Insights into the roles of water on the aqueous phase reforming of glycerol
T Xie, CJ Bodenschatz, RB Getman
Reaction Chemistry & Engineering 4 (2), 383-392, 2019
Design strategies for metal alkoxide functionalized metal–organic frameworks for ambient temperature hydrogen storage
SK Brand, YJ Colón, RB Getman, RQ Snurr
Microporous and mesoporous materials 171, 103-109, 2013
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 …
T Xie, S Sarupria, RB Getman
Molecular Simulation 43 (5-6), 370-378, 2017
A zwitterionic metal–organic framework with free carboxylic acid sites that exhibits enhanced hydrogen adsorption energies
MB Lalonde, RB Getman, JY Lee, JM Roberts, AA Sarjeant, KA Scheidt, ...
CrystEngComm 15 (45), 9408-9414, 2013
A modelling approach for MOF-encapsulated metal catalysts and application to n-butane oxidation
DA Gomez-Gualdron, ST Dix, RB Getman, RQ Snurr
Physical Chemistry Chemical Physics 17 (41), 27596-27608, 2015
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