| TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics S Seritan, C Bannwarth, BS Fales, EG Hohenstein, CM Isborn, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (2), e1494, 2021 | 242 | 2021 |
| TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units S Seritan, C Bannwarth, BS Fales, EG Hohenstein, ... The Journal of chemical physics 152 (22), 2020 | 113 | 2020 |
| Nanoscale multireference quantum chemistry: Full configuration interaction on graphical processing units BS Fales, BG Levine Journal of Chemical Theory and Computation 11 (10), 4708-4716, 2015 | 95 | 2015 |
| Mechanisms and time-resolved dynamics for trihydrogen cation (H3+) formation from organic molecules in strong laser fields N Ekanayake, M Nairat, B Kaderiya, P Feizollah, B Jochim, T Severt, ... Scientific reports 7 (1), 4703, 2017 | 80 | 2017 |
| Defect-induced conical intersections promote nonradiative recombination Y Shu, BS Fales, BG Levine Nano letters 15 (9), 6247-6253, 2015 | 66 | 2015 |
| A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units JW Snyder, BS Fales, EG Hohenstein, BG Levine, TJ Martínez The Journal of chemical physics 146 (17), 2017 | 62 | 2017 |
| Simulating electron dynamics of complex molecules with time-dependent complete active space configuration interaction WT Peng, BS Fales, BG Levine Journal of chemical theory and computation 14 (8), 4129-4138, 2018 | 39 | 2018 |
| Conical intersections at the nanoscale: Molecular ideas for materials BG Levine, MP Esch, BS Fales, DT Hardwick, WT Peng, Y Shu Annual Review of Physical Chemistry 70 (1), 21-43, 2019 | 37 | 2019 |
| Understanding nonradiative recombination through defect-induced conical intersections Y Shu, BS Fales, WT Peng, BG Levine The Journal of Physical Chemistry Letters 8 (17), 4091-4099, 2017 | 34 | 2017 |
| Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors BS Fales, Y Shu, BG Levine, EG Hohenstein The Journal of chemical physics 147 (9), 2017 | 33 | 2017 |
| Dynamics of recombination via conical intersection in a semiconductor nanocrystal WT Peng, BS Fales, Y Shu, BG Levine Chemical Science 9 (3), 681-687, 2018 | 30 | 2018 |
| Large-scale electron correlation calculations: Rank-reduced full configuration interaction BS Fales, S Seritan, NF Settje, BG Levine, H Koch, TJ Martínez Journal of Chemical Theory and Computation 14 (8), 4139-4150, 2018 | 28 | 2018 |
| Performance of coupled-cluster singles and doubles on modern stream processing architectures BS Fales, ER Curtis, KG Johnson, D Lahana, S Seritan, Y Wang, H Weir, ... Journal of Chemical Theory and Computation 16 (7), 4021-4028, 2020 | 24 | 2020 |
| Efficient treatment of large active spaces through multi-GPU parallel implementation of direct configuration interaction BS Fales, TJ Martínez Journal of Chemical Theory and Computation 16 (3), 1586-1596, 2020 | 24 | 2020 |
| Infrared multiple photon dissociation action spectroscopy and theoretical studies of diethyl phosphate complexes: Effects of protonation and sodium cationization on structure BS Fales, NO Fujamade, Y Nei, J Oomens, MT Rodgers Journal of the American Society for Mass Spectrometry 22 (1), 81-92, 2011 | 24 | 2011 |
| Robust and efficient spin purification for determinantal configuration interaction BS Fales, EG Hohenstein, BG Levine Journal of Chemical Theory and Computation 13 (9), 4162-4172, 2017 | 22 | 2017 |
| Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes EG Hohenstein, BS Fales, RM Parrish, TJ Martínez The Journal of Chemical Physics 156 (5), 2022 | 21 | 2022 |
| Infrared multiple photon dissociation action spectroscopy and theoretical studies of triethyl phosphate complexes: effects of protonation and sodium cationization on structure BS Fales, NO Fujamade, J Oomens, MT Rodgers Journal of The American Society for Mass Spectrometry 22 (10), 2011 | 20 | 2011 |
| PySpawn: Software for nonadiabatic quantum molecular dynamics DA Fedorov, S Seritan, BS Fales, TJ Martínez, BG Levine Journal of Chemical Theory and Computation 16 (9), 5485-5498, 2020 | 18 | 2020 |
| Fast transformations between configuration state function and Slater determinant bases for direct configuration interaction BS Fales, TJ Martínez The Journal of Chemical Physics 152 (16), 2020 | 15 | 2020 |
Benjamin G LevineStony Brook University在 stonybrook.edu 的电子邮件经过验证
