Free Energies of Catalytic Species Adsorbed to Pt(111) Surfaces under Liquid Solvent Calculated Using Classical and Quantum Approaches
Zhang, Xiaohong, DeFever, Ryan S, Sarupria, Sapna, Getman, Rachel B
Published in Journal of chemical information and modeling (28.05.2019)
Published in Journal of chemical information and modeling (28.05.2019)
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Journal Article
RSeeds: Rigid Seeding Method for Studying Heterogeneous Crystal Nucleation
Yuan, Tianmu, DeFever, Ryan S., Zhou, Jiarun, Cortes-Morales, Ernesto Carlos, Sarupria, Sapna
Published in The journal of physical chemistry. B (11.05.2023)
Published in The journal of physical chemistry. B (11.05.2023)
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Journal Article
Computing the Liquidus of Binary Monatomic Salt Mixtures with Direct Simulation and Alchemical Free Energy Methods
DeFever, Ryan S, Maginn, Edward J
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.09.2021)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.09.2021)
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Journal Article
Mental Rolodexing: Senior Chemistry Majors’ Understanding of Chemical and Physical Properties
DeFever, Ryan S, Bruce, Heather, Bhattacharyya, Gautam
Published in Journal of chemical education (10.03.2015)
Published in Journal of chemical education (10.03.2015)
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Journal Article
Open‐source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework
Cummings, Peter T., McCabe, Clare, Iacovella, Christopher R., Ledeczi, Akos, Jankowski, Eric, Jayaraman, Arthi, Palmer, Jeremy C., Maginn, Edward J., Glotzer, Sharon C., Anderson, Joshua A., Ilja Siepmann, J., Potoff, Jeffrey, Matsumoto, Ray A., Gilmer, Justin B., DeFever, Ryan S., Singh, Ramanish, Crawford, Brad
Published in AIChE journal (01.03.2021)
Published in AIChE journal (01.03.2021)
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Journal Article
A generalized deep learning approach for local structure identification in molecular simulations† †Electronic supplementary information (ESI) available: All details of molecular simulations and our implementation of the Geiger and Dellago22 network are provided in the ESI. Code containing an implementation of the PointNet along with an example is freely available in a Github repository (https://github.com/rsdefever/GenStrIde). See DOI: 10.1039/c9sc02097g
DeFever, Ryan S., Targonski, Colin, Hall, Steven W., Smith, Melissa C., Sarupria, Sapna
Published in Chemical science (Cambridge) (11.07.2019)
Published in Chemical science (Cambridge) (11.07.2019)
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Journal Article
Machine Learning Directed Optimization of Classical Molecular Modeling Force Fields
Befort, Bridgette J, DeFever, Ryan S, Tow, Garrett M, Dowling, Alexander W, Maginn, Edward J
Published in arXiv.org (13.07.2021)
Published in arXiv.org (13.07.2021)
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Journal Article
Suppression of Sub-surface Freezing in Free-Standing Thin Films of a Coarse-grained Model of Water
Haji-Akbari, Amir, DeFever, Ryan S, Sarupria, Sapna, Debenedetti, Pablo G
Published in arXiv.org (03.11.2014)
Published in arXiv.org (03.11.2014)
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Journal Article