| Suppression of sub-surface freezing in free-standing thin films of a coarse-grained model of water A Haji-Akbari, RS DeFever, S Sarupria, PG Debenedetti Physical Chemistry Chemical Physics 16 (47), 25916-25927, 2014 | 76 | 2014 |
| A generalized deep learning approach for local structure identification in molecular simulations RS DeFever, C Targonski, SW Hall, MC Smith, S Sarupria Chemical science 10 (32), 7503-7515, 2019 | 64 | 2019 |
| Mental rolodexing: Senior chemistry majors’ understanding of chemical and physical properties RS DeFever, H Bruce, G Bhattacharyya Journal of Chemical Education 92 (3), 415-426, 2015 | 55 | 2015 |
| PAMAM dendrimers and graphene: materials for removing aromatic contaminants from water RS DeFever, NK Geitner, P Bhattacharya, F Ding, PC Ke, S Sarupria Environmental science & technology 49 (7), 4490-4497, 2015 | 47 | 2015 |
| 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 | 44 | 2019 |
| Nucleation mechanism of clathrate hydrates of water-soluble guest molecules RS DeFever, S Sarupria The Journal of chemical physics 147 (20), 2017 | 37 | 2017 |
| Machine learning directed optimization of classical molecular modeling force fields BJ Befort, RS DeFever, GM Tow, AW Dowling, EJ Maginn Journal of Chemical Information and Modeling 61 (9), 4400-4414, 2021 | 34 | 2021 |
| Open‐source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework PT Cummings, CR Iacovella, A Ledeczi, E Jankowski, A Jayaraman, ... John Wiley & Sons, Inc., 2021 | 28 | 2021 |
| Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides H Wang, RS DeFever, Y Zhang, F Wu, S Roy, VS Bryantsev, CJ Margulis, ... The Journal of chemical physics 153 (21), 2020 | 27 | 2020 |
| Surface chemistry effects on heterogeneous clathrate hydrate nucleation: A molecular dynamics study RS DeFever, S Sarupria The Journal of Chemical Thermodynamics 117, 205-213, 2018 | 24 | 2018 |
| Contour forward flux sampling: Sampling rare events along multiple collective variables RS DeFever, S Sarupria The Journal of chemical physics 150 (2), 2019 | 20 | 2019 |
| Melting points of alkali chlorides evaluated for a polarizable and non-polarizable model RS DeFever, H Wang, Y Zhang, EJ Maginn The Journal of Chemical Physics 153 (1), 2020 | 18 | 2020 |
| Association of small aromatic molecules with PAMAM dendrimers RS DeFever, S Sarupria Physical Chemistry Chemical Physics 17 (44), 29548-29557, 2015 | 11 | 2015 |
| Alchemical free energy and hamiltonian replica exchange molecular dynamics to compute hydrofluorocarbon isotherms in imidazolium-based ionic liquids N Wang, RS DeFever, EJ Maginn Journal of Chemical Theory and Computation 19 (11), 3324-3335, 2023 | 6 | 2023 |
| MoSDeF Cassandra: a complete Python interface for the Cassandra Monte Carlo software RS DeFever, RA Matsumoto, AW Dowling, PT Cummings, EJ Maginn Journal of Computational Chemistry 42 (18), 1321-1331, 2021 | 5 | 2021 |
| Computing the liquidus of binary monatomic salt mixtures with direct simulation and alchemical free energy methods RS DeFever, EJ Maginn The Journal of Physical Chemistry A 125 (38), 8498-8513, 2021 | 4 | 2021 |
| Machine Learning-Enabled Optimization of Force Fields for Hydrofluorocarbons BJ Befort, RS DeFever, EJ Maginn, AW Dowling Computer Aided Chemical Engineering 49, 1249-1254, 2022 | 3 | 2022 |
| Building a scalable forward flux sampling framework using big data and HPC RS DeFever, W Hanger, S Sarupria, J Kilgannon, AW Apon, LB Ngo Proceedings of the Practice and Experience in Advanced Research Computing on …, 2019 | 3 | 2019 |
| RSeeds: Rigid Seeding Method for Studying Heterogeneous Crystal Nucleation T Yuan, RS DeFever, J Zhou, EC Cortes-Morales, S Sarupria The Journal of Physical Chemistry B 127 (18), 4112-4125, 2023 | 2 | 2023 |
| Scalable Forward Flux Sampling, ScaFFS: Software platform to study rare events in molecular simulations W Hanger, RS DeFever, LB Ngo, AW Apon, S Sarupria SC15 Workshop: Producing High Performance and Sustainable Software for …, 2015 | 1 | 2015 |
