| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 651 | 2021 |
| Analytic gradient for the QM/MM-Ewald method using charges derived from the electrostatic potential: Theory, implementation, and application to ab initio molecular dynamics … ZC Holden, B Rana, JM Herbert The Journal of Chemical Physics 150 (14), 2019 | 46 | 2019 |
| Ab Initio Investigation of the Resonance Raman Spectrum of the Hydrated Electron S Dasgupta, B Rana, JM Herbert The Journal of Physical Chemistry B 123 (38), 8074-8085, 2019 | 32 | 2019 |
| Variational formulation of the generalized many-body expansion with self-consistent charge embedding: Simple and correct analytic energy gradient for fragment-based ab initio … J Liu, B Rana, KY Liu, JM Herbert The journal of physical chemistry letters 10 (14), 3877-3886, 2019 | 24 | 2019 |
| Role of hemibonding in the structure and ultraviolet spectroscopy of the aqueous hydroxyl radical B Rana, JM Herbert Physical Chemistry Chemical Physics 22 (47), 27829-27844, 2020 | 14 | 2020 |
| On the ultrafast charge migration dynamics in isolated ionized halogen, chalcogen, pnicogen, and tetrel bonded clusters S Chandra, B Rana, G Periyasamy, A Bhattacharya Chemical Physics 472, 61-71, 2016 | 13 | 2016 |
| Hidden hemibonding in the aqueous hydroxyl radical B Rana, JM Herbert The Journal of Physical Chemistry Letters 12 (33), 8053-8060, 2021 | 12 | 2021 |
| Detection and correction of delocalization errors for electron and hole polarons using density-corrected DFT B Rana, MP Coons, JM Herbert The Journal of Physical Chemistry Letters 13 (23), 5275-5284, 2022 | 11 | 2022 |
| Correcting π-delocalisation errors in conformational energies using density-corrected DFT, with application to crystal polymorphs B Rana, GJO Beran, JM Herbert Molecular Physics 121 (7-8), e2138789, 2023 | 7 | 2023 |
| Simulating the Excited-State Dynamics of Polaritons with Ab Initio Multiple Spawning B Rana, EG Hohenstein, TJ Martínez The Journal of Physical Chemistry A 128 (1), 139-151, 2023 | 3 | 2023 |
| Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning D Hait, D Lahana, OJ Fajen, ASP Paz, PA Unzueta, B Rana, L Lu, Y Wang, ... arXiv preprint arXiv:2402.10710, 2024 | | 2024 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package W Skomorowski, PR Horn, AF White, P Pokhilko, N Mardirossian, Y Mao, ... Journal of Chemical Physics, 2021 | | 2021 |
| Computational Spectroscopy and Molecular Dynamics Studies of Condensed-Phase Radicals Using Density Functional Theory B Rana The Ohio State University, 2021 | | 2021 |
| Electrostatically-embedded fragment method with simple (and correct!) analytic gradient J Herbert, J Liu, KY Liu, B Rana ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
Saswata DasguptaPostdoctoral Researcher, University of California, San DiegoVerified email at ucsd.edu
