Building A Scalable Forward Flux Sampling Framework using Big Data and HPC. - Ryan S. DeFever; Walter Hanger; Sapna Sarupria; Jon Kilgannon; Amy W. Apon; Linh Bao Ngo (PEARC, 2019)

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)

MoSDeF Cassandra: A complete Python interface for the Cassandra Monte Carlo software. - Ryan S. DeFever; Ray A. Matsumoto; Alexander W. Dowling; Peter T. Cummings; Edward J. Maginn (J. Comput. Chem., 2021)

Machine Learning Directed Optimization of Classical Molecular Modeling Force Fields. - Bridgette J. Befort; Ryan S. DeFever; Garrett M. Tow; Alexander W. Dowling; Edward J. Maginn (J. Chem. Inf. Model., 2021)