| Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability RM Parrish, LA Burns, DGA Smith, AC Simmonett, AE DePrince III, ... Journal of chemical theory and computation 13 (7), 3185-3197, 2017 | 1250 | 2017 |
| A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory M Saitow, U Becker, C Riplinger, EF Valeev, F Neese The Journal of chemical physics 146 (16), 2017 | 377 | 2017 |
| Decomposition of intermolecular interaction energies within the local pair natural orbital coupled cluster framework WB Schneider, G Bistoni, M Sparta, M Saitow, C Riplinger, AA Auer, ... Journal of chemical theory and computation 12 (10), 4778-4792, 2016 | 281 | 2016 |
| Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications T Yanai, Y Kurashige, W Mizukami, J Chalupský, TN Lan, M Saitow International Journal of Quantum Chemistry 115 (5), 283-299, 2015 | 192 | 2015 |
| Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function M Saitow, Y Kurashige, T Yanai The Journal of chemical physics 139 (4), 2013 | 141 | 2013 |
| Local energy decomposition of open-shell molecular systems in the domain-based local pair natural orbital coupled cluster framework A Altun, M Saitow, F Neese, G Bistoni Journal of chemical theory and computation 15 (3), 1616-1632, 2019 | 110 | 2019 |
| Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD (T/T)] Y Guo, C Riplinger, DG Liakos, U Becker, M Saitow, F Neese The Journal of chemical physics 152 (2), 2020 | 80 | 2020 |
| Fully internally contracted multireference configuration interaction theory using density matrix renormalization group: A reduced-scaling implementation derived by computer … M Saitow, Y Kurashige, T Yanai Journal of chemical theory and computation 11 (11), 5120-5131, 2015 | 80 | 2015 |
| A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states AK Dutta, M Saitow, B Demoulin, F Neese, R Izsák The Journal of Chemical Physics 150 (16), 2019 | 69 | 2019 |
| A near-linear scaling equation of motion coupled cluster method for ionized states AK Dutta, M Saitow, C Riplinger, F Neese, R Izsák The Journal of Chemical Physics 148 (24), 2018 | 64 | 2018 |
| Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory M Saitow, F Neese The Journal of Chemical Physics 149 (3), 2018 | 63 | 2018 |
| 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 |
| Domain-based local pair natural orbital version of Mukherjee’s state-specific coupled cluster method J Brabec, J Lang, M Saitow, J Pittner, F Neese, O Demel Journal of chemical theory and computation 14 (3), 1370-1382, 2018 | 40 | 2018 |
| Radical O–O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory Y Kurashige, M Saitow, J Chalupský, T Yanai Physical Chemistry Chemical Physics 16 (24), 11988-11999, 2014 | 26 | 2014 |
| Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method J Lang, J Brabec, M Saitow, J Pittner, F Neese, O Demel Physical Chemistry Chemical Physics 21 (9), 5022-5038, 2019 | 17 | 2019 |
| A multireference coupled-electron pair approximation combined with complete-active space perturbation theory in local pair-natural orbital framework M Saitow, T Yanai The Journal of Chemical Physics 152 (11), 2020 | 11 | 2020 |
| Excited state calculation for free-base and metalloporphyrins with the partially renormalized polarization propagator approach M Saitow, Y Mochizuki Chemical Physics Letters 525, 144-149, 2012 | 9 | 2012 |
| Unraveling the Spin-State Energetics of FeN4 Complexes with Ab Initio Methods QM Phung, HN Nam, M Saitow The Journal of Physical Chemistry A 127 (36), 7544-7556, 2023 | 8 | 2023 |
| A local pair-natural orbital-based complete-active space perturbation theory using orthogonal localized virtual molecular orbitals M Saitow, K Uemura, T Yanai The Journal of Chemical Physics 157 (8), 2022 | 8 | 2022 |
| Multireference perturbation theory combined with PCM and RISM solvation models: A benchmark study for chemical energetics M Saitow, K Hori, A Yoshikawa, RY Shimizu, D Yokogawa, T Yanai The Journal of Physical Chemistry A 125 (37), 8324-8336, 2021 | 8 | 2021 |