| 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 | 280 | 2020 |
| 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 | 118 | 2018 |
| 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 | 106 | 2018 |
| Fewest switches surface hopping in Liouville space L Wang, AE Sifain, OV Prezhdo The Journal of Physical Chemistry Letters 6 (19), 3827-3833, 2015 | 68 | 2015 |
| 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 | 67 | 2020 |
| 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 | 43 | 2018 |
| 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 | 42 | 2019 |
| 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 | 38 | 2016 |
| Communication: Global flux surface hopping in Liouville space L Wang, AE Sifain, OV Prezhdo The Journal of Chemical Physics 143 (19), 2015 | 33 | 2015 |
| Mixed quantum-classical equilibrium in global flux surface hopping AE Sifain, L Wang, OV Prezhdo The Journal of Chemical Physics 142 (22), 2015 | 32 | 2015 |
| 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 | 23 | 2018 |
| 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 | 17 | 2019 |
| 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 | 16 | 2016 |
| 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 | 15 | 2021 |
| 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 | 14 | 2018 |
| 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 | 12 | 2017 |
| 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 | 11 | 2021 |
| 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 | 9 | 2016 |
| 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 | 7 | 2022 |
| Machine learning of energetic material properties and performance B Barnes, B Rice, A Sifain Bulletin of the American Physical Society 65, 2020 | 6 | 2020 |
Sergei TretiakLos Alamos National LaboratoryEmail confirmado em lanl.gov
