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Rachel B. Getman, Ph.D.

Rachel GetmanMurdoch Family Endowed Professor
Computational Catalysis, Multiscale Modeling, Computationally-Driven Materials Design

Phone: 864-656-5423
Office:  205 Earle Hall

rachel getman with studentsEducation

Ph.D., University of Notre Dame, 2009
B.S., Michigan Technological University, 2004

Research Interests:

Computational Catalysis, Multiscale Modeling, Computationally-Driven Materials Design

Professor Getman’s research involves using quantum and classical chemical modeling to understand chemical reaction pathways on solid catalysts. Specific areas of interest include understanding catalyst function, deriving reaction mechanisms, and optimizing catalyst composition using high throughput screening. We are especially interested in catalysts that employ transition metal active sites, such as extended metal surfaces, metal nanoparticles, and biomimetic metal-containing systems.

We use molecular modeling to understand how these materials catalyze specific reactions and then derive catalyst-property relationships in order to predict optimal catalyst designs. Current research focuses on understanding both gas and aqueous phase catalysis. We are interested in developing catalysts for biomass reforming, water purification, exhaust gas treatment, and other applications.

Selected Publications


Tianjun Xie, Bryan J. Hare, Paul J. Meza-Morales, Carsten Sievers, and Rachel B. Getman, "Identification of the Active Sites in the Dehydrogenation of Methanol on Pt/Al2O3 Catalysts," Journal of Physical Chemistry C, 2020, 124, 19015-19023. DOI: 10.1021/acs.jpcc.0c03717

Xiaohong Zhang, Aditya Savara, and Rachel B. Getman, "A Method for Obtaining Liquid-Solid Adsorption Rates fro Molecular Dynamics Simulations: Applied to Methanol on Pt(111) in H2O," Journal of Chemical Theory and Computation, 2020, 16, 2680-2691. DOI: 10.1021/acs.jctc.9b01249

Ashlee N. Ford Versypt, Jason E. Bara, Rachel B. Getman, Chris A. Kieslich, and Roman S. Voronov, "Apps for Chemical Engineering Education: Off-the-Shelf and Do-It-Yourself Development Options," Chemical Engineering Education, 2020, 54, 137-142.

Hafeera Shabbir, Steven Pellizzeri, Magali Ferrandon, In Soo Kim, Nicolaas A. Vermeulen, Omar K. Farha, Massimiliano Delferro, Alex B. F. Martinson, and Rachel B. Getman, "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, 2020, 10, 3594-3602. DOI: 10.1039/D0CY00394H


Aditya Nandy, Jiazhou Zhu, Jon Paul Janet, Chenru Duan, Rachel B. Getman, and Heather J. Kulik, "Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal-Oxo Intermediate Formation," ACS Catalysis, 2019. DOI: 10.1021/acscatal.9b02165

Cameron J. Bodenschatz, Xiaohong Zhang, Tianjun Xie, Jeremy Arvay, Sapna Sarupria, and Rachel B. Getman, "Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics," Journal of Visualized Experiments, 2019, e59284. DOI: 10.3791/59284

Siva Dasetty, Paul J. Meza-Morales, Rachel B. Getman, and Sapna Sarupria, "Simulations of Interfacial Processes: Recent Advances in Force Field Development," Current Opinion in Chemical Engineering, 2019, 23, 138-145. DOI: 10.1016/j.coche.2019.04.003

Xiaohong Zhang, Ryan S. DeFever, Sapna Sarupria, and Rachel B. Getman, "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, 2019, 59, 2190-2198. DOI: 10.1021/acs.jcim.9b00089

Cameron J. Bodenschatz, Tianjun Xie, Xiaohong Zhang, and Rachel B. Getman, "Insights Into How the Aqueous Environment Influences the Kinetics and Mechanisms of Heterogeneously-Catalyzed COH* and CH3OH* Dehydrogenation Reactions on Pt(111)," Physical Chemistry Chemical Physics, 2019, 21, 9895-9904. DOI: 10.1039/C9CP00824A

Tianjun Xie, Cameron J. Bodenschatz, and Rachel B. Getman, "Insights into the Roles of Water on the Aqueous Phase Reforming of Glycerol," Reaction Chemistry & Engineering, 2019, 4, 383-392. DOI: 10.1039/C8RE00267C


Rachel B. Getman, "Of Model-Based Pragmatism," Nature Catalysis, 2018, 1, 818-819. DOI: 10.1038/s41929-018-0177-3

Jiazhou Zhu and Rachel B. Getman, "Reaction Pathways and Microkinetic Modeling of n-Butane Oxidation to 1-Butanol on Cu, Cu3Pd, Pd, Ag3Pd, and PdZn (111) Surfaces," Industrial & Engineering Chemistry Research, 2018, 57, 5580-5590. DOI: 10.1021/acs.iecr.8b00589

Yu Li, Xiaohong Zhang, Ashwin Srinath, Rachel B. Getman, and Linh B. Ngo, "Combining HPC and Big Data Infrastructures in Large-Scale Post-Processing of Simulation Data: A Case Study," Published in PEARC '18 Proceedings of the Practice and Experience on Advanced Research Computing, Article No. 41, 2018. DOI: 10.1145/3219104.3229279

Steven Pellizzeri, Melissa Barona, Varinia Bernales, Pere Miro, Peilin Liao, Laura Gagliardi, Randall Q. Snurr, and Rachel B. Getman, "Catalytic Descriptors and Electronic Properties of Single-Site Catalysts for Ethene Dimerization to 1-Butene," Catalysis Today, 2018, 312, 149-157. DOI: 10.1016/j.cattod.2018.02.024


In Soo Kim, Zhanyong Li, Jian Zheng, Ana Platero-Prats, Andreas Mavrandonakis, Steven Pellizzeri, Magali Ferrandon, Aleksei Vjunov, Leighanne C. Gallington, Thomas Webber, Nicolaas A. Vermeulen, R. Lee Penn, Rachel B. Getman, Christopher J. Cramer, Karena W. Chapman, Donald M. Camaioni, John L. Fulton, Jonannes A. Lercher, Omar K. Farha, Joseph T. Hupp, and Alex B. F. Martinson, "Sinter-Resistant Platinum Catalyst Supported by Metal-Organic Framework," Angewandte Chemie International Edition, 2017, 57, 909-913. DOI: 10.1002/anie.201708092

Tiffany M. Smith Pellizzeri, Colin D. McMillen, Steven Pellizzeri, Yimei Wen, Rachel B. Getman, George Chumanov, and Joseph W. Kolis, "Strontium Manganese Vanadates from Hydrothermal Brines: Synthesis and Structure of Sr2/Mn2(V3O10)(VO4), Sr3Mn(V2O7)2, and Sr2Mn(VO4)2(OH)," Journal of Solid State Chemistry, 2017, 255, 225-233. DOI: 10.1016/j.jssc.2017.07.008

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, 9, 33484-33492. 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