| New basis set exchange: An open, up-to-date resource for the molecular sciences community BP Pritchard, D Altarawy, B Didier, TD Gibson, TL Windus Journal of chemical information and modeling 59 (11), 4814-4820, 2019 | 1574 | 2019 |
| Recent developments in the general atomic and molecular electronic structure system GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ... The Journal of chemical physics 152 (15), 2020 | 882 | 2020 |
| Recent developments in the PySCF program package Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ... The Journal of chemical physics 153 (2), 2020 | 595 | 2020 |
| PSI4 1.4: Open-source software for high-throughput quantum chemistry DGA Smith, LA Burns, AC Simmonett, RM Parrish, MC Schieber, ... The Journal of chemical physics 152 (18), 2020 | 592 | 2020 |
| TorchANI: A free and open source PyTorch-based deep learning implementation of the ANI neural network potentials X Gao, F Ramezanghorbani, O Isayev, JS Smith, AE Roitberg Journal of chemical information and modeling 60 (7), 3408-3415, 2020 | 207 | 2020 |
| freud: A software suite for high throughput analysis of particle simulation data V Ramasubramani, BD Dice, ES Harper, MP Spellings, JA Anderson, ... Computer Physics Communications 254, 107275, 2020 | 176 | 2020 |
| Machine learning accurate exchange and correlation functionals of the electronic density S Dick, M Fernandez-Serra Nature communications 11 (1), 3509, 2020 | 162 | 2020 |
| A multireference quantum Krylov algorithm for strongly correlated electrons NH Stair, R Huang, FA Evangelista Journal of chemical theory and computation 16 (4), 2236-2245, 2020 | 153 | 2020 |
| Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development DGA Smith, LA Burns, DA Sirianni, DR Nascimento, A Kumar, AM James, ... Journal of chemical theory and computation 14 (7), 3504-3511, 2018 | 140 | 2018 |
| The ground state electronic energy of benzene JJ Eriksen, TA Anderson, JE Deustua, K Ghanem, D Hait, MR Hoffmann, ... The journal of physical chemistry letters 11 (20), 8922-8929, 2020 | 131 | 2020 |
| NetKet: A machine learning toolkit for many-body quantum systems G Carleo, K Choo, D Hofmann, JET Smith, T Westerhout, F Alet, EJ Davis, ... SoftwareX 10, 100311, 2019 | 122 | 2019 |
| Nonlinear discovery of slow molecular modes using state-free reversible VAMPnets W Chen, H Sidky, AL Ferguson The Journal of chemical physics 150 (21), 2019 | 118 | 2019 |
| Advances of machine learning in molecular modeling and simulation M Haghighatlari, J Hachmann Current Opinion in Chemical Engineering 23, 51-57, 2019 | 118 | 2019 |
| DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science AM Teale, T Helgaker, A Savin, C Adamo, B Aradi, AV Arbuznikov, ... Physical chemistry chemical physics 24 (47), 28700-28781, 2022 | 117 | 2022 |
| Machine learning for collective variable discovery and enhanced sampling in biomolecular simulation H Sidky, W Chen, AL Ferguson Molecular Physics 118 (5), e1737742, 2020 | 114 | 2020 |
| Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science A Krylov, TL Windus, T Barnes, E Marin-Rimoldi, JA Nash, B Pritchard, ... The Journal of chemical physics 149 (18), 2018 | 90 | 2018 |
| The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data DGA Smith, D Altarawy, LA Burns, M Welborn, LN Naden, L Ward, S Ellis, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (2), e1491, 2021 | 76 | 2021 |
| ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data M Haghighatlari, G Vishwakarma, D Altarawy, R Subramanian, BU Kota, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (4), e1458, 2020 | 76 | 2020 |
| PES-Learn: An open-source software package for the automated generation of machine learning models of molecular potential energy surfaces AS Abbott, JM Turney, B Zhang, DGA Smith, D Altarawy, HF Schaefer III Journal of chemical theory and computation 15 (8), 4386-4398, 2019 | 64 | 2019 |
| Data-Driven Many-Body Models for Molecular Fluids: CO2/H2O Mixtures as a Case Study M Riera, EP Yeh, F Paesani Journal of Chemical Theory and Computation 16 (4), 2246-2257, 2020 | 61 | 2020 |
Doaa AltarawyLead Data ScientistVerified email at vt.edu
