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. DOI: 10.1080/08927022.2017.1285403

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

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



Funding: NSF CBET, NSF CAREER, NASA STRF











main