| 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 | 1848 | 2015 |
| The density matrix renormalization group in quantum chemistry GKL Chan, S Sharma Annual review of physical chemistry 62, 465-481, 2011 | 502 | 2011 |
| 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 | 377 | 2018 |
| The ab-initio density matrix renormalization group in practice R Olivares-Amaya, W Hu, N Nakatani, S Sharma, J Yang, GKL Chan The Journal of chemical physics 142 (3), 034102, 2015 | 219 | 2015 |
| 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 | 219 | 2010 |
| Spin-adapted density matrix renormalization group algorithms for quantum chemistry S Sharma, GKL Chan The Journal of chemical physics 136 (12), 124121, 2012 | 208 | 2012 |
| 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 | 178 | 2014 |
| 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 | 152 | 2017 |
| Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states S Sharma, GKL Chan The Journal of chemical physics 141 (11), 111101, 2014 | 84 | 2014 |
| 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 | 80 | 2017 |
| Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer S Sharma, T Yanai, GH Booth, CJ Umrigar, GKL Chan The Journal of chemical physics 140 (10), 104112, 2014 | 76 | 2014 |
| Excited states using semistochastic heat-bath configuration interaction AA Holmes, CJ Umrigar, S Sharma The Journal of Chemical Physics 147 (16), 164111, 2017 | 72 | 2017 |
| 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 | 69 | 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), 102815, 2015 | 64 | 2015 |
| 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 | 52 | 2018 |
| Fast semistochastic heat-bath configuration interaction J Li, M Otten, AA Holmes, S Sharma, CJ Umrigar The Journal of chemical physics 149 (21), 214110, 2018 | 48 | 2018 |
| Intermediate and spin-liquid phase of the half-filled honeycomb Hubbard model Q Chen, GH Booth, S Sharma, G Knizia, GKL Chan Physical Review B 89 (16), 165134, 2014 | 46 | 2014 |
| Modeling of 1, 3-hexadiene, 2, 4-hexadiene and 1, 4-hexadiene-doped methane flames: Flame modeling, benzene and styrene formation S Sharma, MR Harper, WH Green Combustion and flame 157 (7), 1331-1345, 2010 | 46 | 2010 |
| 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 | 40 | 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 | 37 | 2017 |
Garnet Kin-Lic ChanDivision of Chemistry and Chemical Engineering, California Institute of TechnologyVerified email at caltech.edu
