Combining HPC and Big Data Infrastructures in Large-Scale Post-Processing of Simulation Data: A Case Study. - Yu Li; Xiaohong Zhang; Ashwin Trikuta Srinath; Rachel B. Getman; Linh Bao Ngo (PEARC, 2018)

Free Energies of Catalytic Species Adsorbed to Pt(111) Surfaces under Liquid Solvent Calculated Using Classical and Quantum Approaches. - Xiaohong Zhang; Ryan S. DeFever; Sapna Sarupria; Rachel B. Getman (J. Chem. Inf. Model., 2019)