| PySCF: the Python‐based simulations of chemistry framework Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1), e1340, 2018 | 1480 | 2018 |
| 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 | 758 | 2020 |
| Towards the solution of the many-electron problem in real materials: Equation of state of the hydrogen chain with state-of-the-art many-body methods M Motta, DM Ceperley, GKL Chan, JA Gomez, E Gull, S Guo, ... Physical Review X 7 (3), 031059, 2017 | 270 | 2017 |
| Coordination-induced weakening of ammonia, water, and hydrazine X–H bonds in a molybdenum complex MJ Bezdek, S Guo, PJ Chirik Science 354 (6313), 730-733, 2016 | 198 | 2016 |
| N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer … S Guo, MA Watson, W Hu, Q Sun, GKL Chan Journal of chemical theory and computation 12 (4), 1583-1591, 2016 | 187 | 2016 |
| Direct comparison of many-body methods for realistic electronic Hamiltonians KT Williams, Y Yao, J Li, L Chen, H Shi, M Motta, C Niu, U Ray, S Guo, ... Physical Review X 10 (1), 011041, 2020 | 109 | 2020 |
| Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations Z Li, S Guo, Q Sun, GKL Chan Nature chemistry 11 (11), 1026-1033, 2019 | 93 | 2019 |
| Density matrix renormalization group (DMRG) method as a common tool for large active-space CASSCF/CASPT2 calculations N Nakatani, S Guo The Journal of Chemical Physics 146 (9), 2017 | 80 | 2017 |
| Combining internally contracted states and matrix product states to perform multireference perturbation theory S Sharma, G Knizia, S Guo, A Alavi Journal of chemical theory and computation 13 (2), 488-498, 2017 | 75 | 2017 |
| A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions M Roemelt, S Guo, GKL Chan The Journal of chemical physics 144 (20), 2016 | 67 | 2016 |
| Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium … AY Sokolov, S Guo, E Ronca, GK Chan The Journal of chemical physics 146 (24), 2017 | 62 | 2017 |
| Multistate complete-active-space second-order perturbation theory based on density matrix renormalization group reference states T Yanai, M Saitow, XG Xiong, J Chalupský, Y Kurashige, S Guo, ... Journal of chemical theory and computation 13 (10), 4829-4840, 2017 | 61 | 2017 |
| Terpyridine molybdenum dinitrogen chemistry: synthesis of dinitrogen complexes that vary by five oxidation states MJ Bezdek, S Guo, PJ Chirik Inorganic chemistry 55 (6), 3117-3127, 2016 | 59 | 2016 |
| A perturbative density matrix renormalization group algorithm for large active spaces S Guo, Z Li, GKL Chan Journal of Chemical Theory and Computation 14 (8), 4063-4071, 2018 | 38 | 2018 |
| Communication: An efficient stochastic algorithm for the perturbative density matrix renormalization group in large active spaces S Guo, Z Li, GK Chan The Journal of chemical physics 148 (22), 2018 | 20 | 2018 |
Garnet Kin-Lic ChanDivision of Chemistry and Chemical Engineering, California Institute of TechnologyVerified email at caltech.edu
