Ryan S. DeFever
Ryan S. DeFever
Adresse e-mail validée de nd.edu
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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
482014
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
302015
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
282015
Nucleation mechanism of clathrate hydrates of water-soluble guest molecules
RS DeFever, S Sarupria
The Journal of Chemical Physics 147 (20), 204503, 2017
152017
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
122019
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
102019
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
72018
Contour forward flux sampling: Sampling rare events along multiple collective variables
RS DeFever, S Sarupria
The Journal of Chemical Physics 150 (2), 024103, 2019
52019
Association of small aromatic molecules with PAMAM dendrimers
RS DeFever, S Sarupria
Physical Chemistry Chemical Physics 17 (44), 29548-29557, 2015
52015
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
22019
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
12015
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), 011101, 2020
2020
Rigid Seeding: A Computationally Efficient Method to Study Heterogeneous Nucleation in Molecular Simulations
T Yuan, S Sarupria, R DeFever
2019 AIChE Annual Meeting, 2019
2019
Rare events in complex systems: Methods and applications
R DeFever, S Sarupria
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019
2019
Advancing Molecular Simulations of Crystal Nucleation: Applications to Clathrate Hydrates
RS DeFever
2019
Nucleation Mechanism of Clathrate Hydrates of Soluble Guest Molecules
R DeFever, S Sarupria
2017 AIChE Annual Meeting, 2017
2017
Elucidating heterogeneous ice nucleation mechanisms using large scale rare event simulations
S Sarupria, B Glatz, R Defever, W Hanger, L Ngo, A Apon
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016
2016
Dendrimers for water purification and oil dispersion: Atomistic and coarse-grained molecular dynamics investigations of dendrimer-hydrocarbon interactions
R DeFever, D Jacobs, S Sarupria, D Barton
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 251, 2016
2016
Sampling rare events in molecular simulations: Heterogeneous ice nucleation-a case study
R DeFever, W Judge, B Glatz, S Sarupria
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 251, 2016
2016
Suppression of Sub-surface Freezing in Free-Standing Films of a Coarse-grained Model of Water
A Haji-Akbari, RS DeFever, S Sarupria, PG Debenedetti
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