| 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 | 587 | 2020 |
| QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo PRC Kent, A Annaberdiyev, A Benali, MC Bennett, EJ Landinez Borda, ... The Journal of chemical physics 152 (17), 2020 | 108 | 2020 |
| New insights into quinine–DNA binding using Raman spectroscopy and molecular dynamics simulations D Punihaole, RJ Workman, S Upadhyay, C Van Bruggen, AJ Schmitz, ... The Journal of Physical Chemistry B 122 (43), 9840-9851, 2018 | 34 | 2018 |
| Accurate predictions of electron binding energies of dipole-bound anions via quantum Monte Carlo methods H Hao, J Shee, S Upadhyay, C Ataca, KD Jordan, BM Rubenstein The journal of physical chemistry letters 9 (21), 6185-6190, 2018 | 32 | 2018 |
| A Python Program for Solving Schrödinger’s Equation in Undergraduate Physical Chemistry MN Srnec, S Upadhyay, JD Madura Journal of Chemical Education 94 (6), 813-815, 2017 | 32 | 2017 |
| Teaching reciprocal space to undergraduates via theory and code components of an IPython notebook MN Srnec, S Upadhyay, JD Madura Journal of Chemical Education 93 (12), 2106-2109, 2016 | 17 | 2016 |
| Q-gpu: A recipe of optimizations for quantum circuit simulation using gpus Y Zhao, Y Guo, Y Yao, A Dumi, DM Mulvey, S Upadhyay, Y Zhang, ... 2022 IEEE International Symposium on High-Performance Computer Architecture …, 2022 | 8 | 2022 |
| The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations A Dumi, S Upadhyay, L Bernasconi, H Shin, A Benali, KD Jordan The Journal of Chemical Physics 156 (14), 2022 | 4 | 2022 |
| The Role of High-Order Electron Correlation Effects in a Model System for Non-valence Correlation-bound Anions S Upadhyay, A Dumi, J Shee, KD Jordan arXiv preprint arXiv:2010.00080, 2020 | 4 | 2020 |
| Theoretical Treatment of Weakly Bound Fermions to Atoms, Molecules, and Clusters SVN Upadhyay University of Pittsburgh, 2023 | | 2023 |
| QMCPACK v3. 15.0 PRC Kent, G Annaberdiyev, T Applencourt, A Benali, MC Bennett, R Clay, ... Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States), 2022 | | 2022 |
| The Role of Correlation Effects in Non-Valence Anions K Jordan, S Upadhyay, A Kairalapova Bulletin of the American Physical Society 65, 2020 | | 2020 |
| Predicting the electron binding energies of dipole-bound anions via quantum Monte Carlo B Rubenstein, H Hao, J Shee, S Upadhyay, C Ataca, K Jordan ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
| Supplemental Information: Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods H Hao, J Shee, S Upadhyay, C Ataca, KD Jordan, BM Rubenstein | | |
