| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3202 | 2015 |
| 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 | 1522 | 2018 |
| The density matrix renormalization group in quantum chemistry GKL Chan, S Sharma Annual review of physical chemistry 62 (1), 465-481, 2011 | 818 | 2011 |
| 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 | 800 | 2020 |
| The ab-initio density matrix renormalization group in practice R Olivares-Amaya, W Hu, N Nakatani, S Sharma, J Yang, GK Chan The Journal of chemical physics 142 (3), 2015 | 394 | 2015 |
| Semistochastic heat-bath configuration interaction method: Selected configuration interaction with semistochastic perturbation theory S Sharma, AA Holmes, G Jeanmairet, A Alavi, CJ Umrigar Journal of chemical theory and computation 13 (4), 1595-1604, 2017 | 342 | 2017 |
| Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics S Sharma, K Sivalingam, F Neese, GKL Chan Nature chemistry 6 (10), 927-933, 2014 | 329 | 2014 |
| Intramolecular hydrogen migration in alkylperoxy and hydroperoxyalkylperoxy radicals: accurate treatment of hindered rotors S Sharma, S Raman, WH Green The Journal of Physical Chemistry A 114 (18), 5689-5701, 2010 | 306 | 2010 |
| Spin-adapted density matrix renormalization group algorithms for quantum chemistry S Sharma, GK Chan The Journal of chemical physics 136 (12), 2012 | 299 | 2012 |
| Cheap and near exact CASSCF with large active spaces JET Smith, B Mussard, AA Holmes, S Sharma Journal of chemical theory and computation 13 (11), 5468-5478, 2017 | 192 | 2017 |
| Excited states using semistochastic heat-bath configuration interaction AA Holmes, CJ Umrigar, S Sharma The Journal of Chemical Physics 147 (16), 2017 | 162 | 2017 |
| Fast semistochastic heat-bath configuration interaction J Li, M Otten, AA Holmes, S Sharma, CJ Umrigar The Journal of chemical physics 149 (21), 2018 | 156 | 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 | 146 | 2020 |
| A truxenone‐based covalent organic framework as an all‐solid‐state lithium‐ion battery cathode with high capacity X Yang, Y Hu, N Dunlap, X Wang, S Huang, Z Su, S Sharma, Y Jin, ... Angewandte Chemie International Edition 59 (46), 20385-20389, 2020 | 143 | 2020 |
| Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states S Sharma, GK Chan The Journal of chemical physics 141 (11), 2014 | 116 | 2014 |
| Excited states of methylene, polyenes, and ozone from heat-bath configuration interaction AD Chien, AA Holmes, M Otten, CJ Umrigar, S Sharma, PM Zimmerman The Journal of Physical Chemistry A 122 (10), 2714-2722, 2018 | 113 | 2018 |
| 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 | 110 | 2020 |
| Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer S Sharma, T Yanai, GH Booth, CJ Umrigar, GK Chan The Journal of chemical physics 140 (10), 2014 | 105 | 2014 |
| Computed Rate Coefficients and Product Yields for c-C5H5 + CH3 → Products S Sharma, WH Green The Journal of Physical Chemistry A 113 (31), 8871-8882, 2009 | 105 | 2009 |
| Multireference linearized coupled cluster theory for strongly correlated systems using matrix product states S Sharma, A Alavi The Journal of chemical physics 143 (10), 2015 | 90 | 2015 |
Garnet Kin-Lic ChanDivision of Chemistry and Chemical Engineering, California Institute of TechnologyVerified email at caltech.edu