| Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ... Journal of computational chemistry 37 (5), 506-541, 2016 | 1612 | 2016 |
| OpenMolcas: From source code to insight I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 15 (11), 5925-5964, 2019 | 867* | 2019 |
| Multiconfiguration pair-density functional theory G Li Manni, RK Carlson, S Luo, D Ma, J Olsen, DG Truhlar, L Gagliardi Journal of chemical theory and computation 10 (9), 3669-3680, 2014 | 466 | 2014 |
| Multiconfiguration pair-density functional theory: A new way to treat strongly correlated systems L Gagliardi, DG Truhlar, G Li Manni, RK Carlson, CE Hoyer, JL Bao Accounts of chemical research 50 (1), 66-73, 2017 | 320 | 2017 |
| The generalized active space concept in multiconfigurational self-consistent field methods D Ma, G Li Manni, L Gagliardi The Journal of chemical physics 135 (4), 2011 | 300 | 2011 |
| Combining the complete active space self-consistent field method and the full configuration interaction quantum Monte Carlo within a super-CI framework, with application to … G Li Manni, SD Smart, A Alavi Journal of chemical theory and computation 12 (3), 1245-1258, 2016 | 214 | 2016 |
| Foundation of Multi‐Configurational Quantum Chemistry G Li Manni, K Guther, D Ma, W Dobrautz Quantum Chemistry and Dynamics of Excited States: Methods and Applications …, 2020 | 154* | 2020 |
| The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry G Li Manni, IF Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ... J. Chem. Theory Comput., 2023 | 140 | 2023 |
| SplitGAS Method for Strong Correlation and the Challenging Case of Cr2 G Li Manni, D Ma, F Aquilante, J Olsen, L Gagliardi Journal of chemical theory and computation 9 (8), 3375-3384, 2013 | 123 | 2013 |
| Understanding the mechanism stabilizing intermediate spin states in Fe (II)-porphyrin G Li Manni, A Alavi The Journal of Physical Chemistry A 122 (22), 4935-4947, 2018 | 109 | 2018 |
| On the analysis of the Cr− Cr multiple bond in several classes of dichromium compounds G La Macchia, G Li Manni, TK Todorova, M Brynda, F Aquilante, BO Roos, ... Inorganic chemistry 49 (11), 5216-5222, 2010 | 99 | 2010 |
| NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods K Guther, RJ Anderson, NS Blunt, NA Bogdanov, D Cleland, N Dattani, ... The Journal of chemical physics 153 (3), 034107, 2020 | 92 | 2020 |
| Multiconfiguration pair-density functional theory: Barrier heights and main group and transition metal energetics RK Carlson, G Li Manni, AL Sonnenberger, DG Truhlar, L Gagliardi Journal of Chemical Theory and Computation 11 (1), 82-90, 2015 | 77 | 2015 |
| Role of valence and semicore electron correlation on spin gaps in Fe (II)-porphyrins G Li Manni, D Kats, DP Tew, A Alavi Journal of Chemical Theory and Computation 15 (3), 1492-1497, 2019 | 76 | 2019 |
| A Two-Coordinate Manganese (0) Complex with an Unsupported Mn–Mg Bond: Allowing Access to Low Coordinate Homo-and Heterobimetallic Compounds J Hicks, CE Hoyer, B Moubaraki, G Li Manni, E Carter, DM Murphy, ... Journal of the American Chemical Society 136 (14), 5283-5286, 2014 | 75 | 2014 |
| Strong correlation treated via effective hamiltonians and perturbation theory G Li Manni, F Aquilante, L Gagliardi The Journal of chemical physics 134 (3), 2011 | 65 | 2011 |
| Assessing Metal–Metal Multiple Bonds in Cr-Cr, Mo-Mo, and W-W Compounds and a Hypothetical U-U Compound: A Quantum Chemical Study Comparing DFT and Multireference Methods G Li Manni, AL Dzubak, A Mulla, DW Brogden, JF Berry, L Gagliardi Chemistry–A European Journal 18 (6), 1737-1749, 2012 | 64 | 2012 |
| Second-order perturbation theory for generalized active space self-consistent-field wave functions D Ma, G Li Manni, J Olsen, L Gagliardi Journal of Chemical Theory and Computation 12 (7), 3208-3213, 2016 | 63 | 2016 |
| Separated-pair approximation and separated-pair pair-density functional theory SO Odoh, G Li Manni, RK Carlson, DG Truhlar, L Gagliardi Chemical science 7 (3), 2399-2413, 2016 | 61 | 2016 |
| Systematic expansion of active spaces beyond the CASSCF limit: A GASSCF/SplitGAS benchmark study KD Vogiatzis, G Li Manni, SJ Stoneburner, D Ma, L Gagliardi Journal of chemical theory and computation 11 (7), 3010-3021, 2015 | 58 | 2015 |
Laura GagliardiUniversity of Chicago在 uchicago.edu 的电子邮件经过验证