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Andrew E. Sifain
Andrew E. Sifain
The University of Texas MD Anderson Cancer Center
Verified email at mdanderson.org
Title
Cited by
Cited by
Year
Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials
TR Nelson, AJ White, JA Bjorgaard, AE Sifain, Y Zhang, B Nebgen, ...
Chemical reviews 120 (4), 2215-2287, 2020
2792020
Discovering a transferable charge assignment model using machine learning
AE Sifain, N Lubbers, BT Nebgen, JS Smith, AY Lokhov, O Isayev, ...
The journal of physical chemistry letters 9 (16), 4495-4501, 2018
1182018
Transferable dynamic molecular charge assignment using deep neural networks
B Nebgen, N Lubbers, JS Smith, AE Sifain, A Lokhov, O Isayev, ...
Journal of chemical theory and computation 14 (9), 4687-4698, 2018
1062018
Fewest switches surface hopping in Liouville space
L Wang, AE Sifain, OV Prezhdo
The Journal of Physical Chemistry Letters 6 (19), 3827-3833, 2015
682015
NEXMD software package for nonadiabatic excited state molecular dynamics simulations
W Malone, B Nebgen, A White, Y Zhang, H Song, JA Bjorgaard, AE Sifain, ...
Journal of Chemical Theory and Computation 16 (9), 5771-5783, 2020
672020
Photoexcited nonadiabatic dynamics of solvated push–pull π-conjugated oligomers with the NEXMD software
AE Sifain, JA Bjorgaard, TR Nelson, BT Nebgen, AJ White, BJ Gifford, ...
Journal of chemical theory and computation 14 (8), 3955-3966, 2018
432018
Optical effects of divalent functionalization of carbon nanotubes
BJ Gifford, X He, M Kim, H Kwon, A Saha, AE Sifain, YH Wang, H Htoon, ...
Chemistry of Materials 31 (17), 6950-6961, 2019
422019
Communication: Proper treatment of classically forbidden electronic transitions significantly improves detailed balance in surface hopping
AE Sifain, L Wang, OV Prezhdo
The Journal of Chemical Physics 144 (21), 2016
382016
Communication: Global flux surface hopping in Liouville space
L Wang, AE Sifain, OV Prezhdo
The Journal of Chemical Physics 143 (19), 2015
332015
Mixed quantum-classical equilibrium in global flux surface hopping
AE Sifain, L Wang, OV Prezhdo
The Journal of Chemical Physics 142 (22), 2015
322015
Correction scheme for comparison of computed and experimental optical transition energies in functionalized single-walled carbon nanotubes
BJ Gifford, AE Sifain, H Htoon, SK Doorn, S Kilina, S Tretiak
The Journal of Physical Chemistry Letters 9 (10), 2460-2468, 2018
232018
Numerical tests of coherence-corrected surface hopping methods using a donor-bridge-acceptor model system
AE Sifain, L Wang, S Tretiak, OV Prezhdo
The Journal of Chemical Physics 150 (19), 2019
172019
Two-photon absorption in conjugated energetic molecules
JA Bjorgaard, AE Sifain, T Nelson, TW Myers, JM Veauthier, DE Chavez, ...
The Journal of Physical Chemistry A 120 (26), 4455-4464, 2016
162016
Predicting phosphorescence energies and inferring wavefunction localization with machine learning
AE Sifain, L Lystrom, RA Messerly, JS Smith, B Nebgen, K Barros, ...
Chemical Science 12 (30), 10207-10217, 2021
152021
Nexmd modeling of photoisomerization dynamics of 4-styrylquinoline
AE Sifain, BJ Gifford, DW Gao, L Lystrom, TR Nelson, S Tretiak
The Journal of Physical Chemistry A 122 (49), 9403-9411, 2018
142018
Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study
AE Sifain, LF Tadesse, JA Bjorgaard, DE Chavez, OV Prezhdo, RJ Scharff, ...
The Journal of Chemical Physics 146 (11), 2017
122017
Coupling between Emissive Defects on Carbon Nanotubes: Modeling Insights
BM Weight, AE Sifain, BJ Gifford, D Kilin, S Kilina, S Tretiak
The Journal of Physical Chemistry Letters 12 (32), 7846-7853, 2021
112021
Photoactive excited states in explosive Fe (II) tetrazine complexes: A time-dependent density functional theory study
AE Sifain, JA Bjorgaard, TW Myers, JM Veauthier, DE Chavez, ...
The Journal of Physical Chemistry C 120 (50), 28762-28773, 2016
92016
Polariton enhanced free charge carrier generation in donor–acceptor cavity systems by a second-hybridization mechanism
W Wu, AE Sifain, CA Delpo, GD Scholes
The Journal of Chemical Physics 157 (16), 2022
72022
Machine learning of energetic material properties and performance
B Barnes, B Rice, A Sifain
Bulletin of the American Physical Society 65, 2020
62020
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