| MOLCAS 7: the next generation F Aquilante, L De Vico, N Ferré, G Ghigo, P Malmqvist, P Neogrády, ... Journal of computational chemistry 31 (1), 224-247, 2010 | 1777 | 2010 |
| 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 | 1719 | 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 | 1048 | 2019 |
| Modern quantum chemistry with [Open] Molcas F Aquilante, J Autschbach, A Baiardi, S Battaglia, VA Borin, LF Chibotaru, ... The Journal of chemical physics 152 (21), 2020 | 525 | 2020 |
| Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato … F Aquilante, PÅ Malmqvist, TB Pedersen, A Ghosh, BO Roos Journal of chemical theory and computation 4 (5), 694-702, 2008 | 413 | 2008 |
| Unbiased auxiliary basis sets for accurate two-electron integral approximations F Aquilante, R Lindh, T Bondo Pedersen The Journal of chemical physics 127 (11), 2007 | 394 | 2007 |
| Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals F Aquilante, TB Pedersen, R Lindh The Journal of chemical physics 126 (19), 2007 | 373 | 2007 |
| Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency F Aquilante, L Gagliardi, TB Pedersen, R Lindh The Journal of chemical physics 130 (15), 2009 | 272 | 2009 |
| Multiconfiguration second‐order perturbation theory approach to strong electron correlation in chemistry and photochemistry D Roca‐Sanjuán, F Aquilante, R Lindh Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (4), 585-603, 2012 | 244 | 2012 |
| The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ... Journal of Chemical Theory and Computation 19 (20), 6933-6991, 2023 | 229 | 2023 |
| Accurate ab initio density fitting for multiconfigurational self-consistent field methods F Aquilante, TB Pedersen, R Lindh, BO Roos, A Sánchez de Merás, ... The Journal of chemical physics 129 (2), 2008 | 224 | 2008 |
| Density fitting with auxiliary basis sets from Cholesky decompositions TB Pedersen, F Aquilante, R Lindh Theoretical Chemistry Accounts 124 (1), 1-10, 2009 | 202 | 2009 |
| Fast noniterative orbital localization for large molecules F Aquilante, T Bondo Pedersen, A Sánchez de Merás, H Koch The Journal of chemical physics 125 (17), 2006 | 190 | 2006 |
| The OpenMolcas Web: A community-driven approach to advancing computational chemistry GL Manni, IF Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 19 (20), 6933, 2023 | 181 | 2023 |
| Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+ (M = Fe, Co) LM Lawson Daku, F Aquilante, TW Robinson, A Hauser Journal of chemical theory and computation 8 (11), 4216-4231, 2012 | 174 | 2012 |
| Analytical state-average complete-active-space self-consistent field nonadiabatic coupling vectors: Implementation with density-fitted two-electron integrals and application to … I Fdez. Galván, MG Delcey, TB Pedersen, F Aquilante, R Lindh Journal of Chemical Theory and Computation 12 (8), 3636-3653, 2016 | 143 | 2016 |
| 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 | 130 | 2013 |
| The cis-[RuII (bpy) 2 (H2O) 2] 2+ water-oxidation catalyst revisited X Sala, MZ Ertem, L Vigara, TK Todorova, W Chen, RC Rocha, ... Angew. Chem., Int. Ed 49 (42), 7745-7747, 2010 | 124 | 2010 |
| A theoretical investigation of valence and Rydberg electronic states of acrolein F Aquilante, V Barone, BO Roos The Journal of chemical physics 119 (23), 12323-12334, 2003 | 113 | 2003 |
| 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 | 107 | 2010 |
Thomas Bondo PedersenHylleraas Centre for Quantum Molecular Sciences, Dept. of Chemistry, University of OsloVerified email at kjemi.uio.no
