| 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 | 1725 | 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 | 1465 | 2016 |
| The D alton quantum chemistry program system K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (3), 269-284, 2014 | 1419 | 2014 |
| Reduced scaling in electronic structure calculations using Cholesky decompositions H Koch, AS De Merás, TB Pedersen The Journal of chemical physics 118 (21), 9481, 2003 | 477 | 2003 |
| 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 | 387 | 2008 |
| 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 | 352 | 2007 |
| DALTON, a molecular electronic structure program T Helgaker, HJA Jensen, P Jørgensen, J Olsen, K Ruud, H Ågren, ... Release 1, 63, 2001 | 350 | 2001 |
| 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 | 342 | 2020 |
| Unbiased auxiliary basis sets for accurate two-electron integral approximations F Aquilante, R Lindh, T Bondo Pedersen The Journal of chemical physics 127 (11), 114107, 2007 | 324 | 2007 |
| DALTON, a molecular electronic structure program H Agren, DJ Wilson, O Vahtras, PR Taylor, KO Sylvester-Hvid, ... see http://www. kjemi. uio. no/software/dalton/dalton. html: University of Oslo,, 2005 | 243* | 2005 |
| 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 | 241 | 2009 |
| 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 | 212 | 2008 |
| Origin invariant calculation of optical rotation without recourse to London orbitals TB Pedersen, H Koch, L Boman, AMJS de Merás Chemical physics letters 393 (4-6), 319-326, 2004 | 183 | 2004 |
| 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 | 176 | 2006 |
| Density fitting with auxiliary basis sets from Cholesky decompositions TB Pedersen, F Aquilante, R Lindh Theoretical Chemistry Accounts 124 (1-2), 1-10, 2009 | 170 | 2009 |
| Coupled cluster response functions revisited TB Pedersen, H Koch The Journal of chemical physics 106 (19), 8059-8072, 1997 | 141 | 1997 |
| Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions TB Pedersen, AMJ Sánchez de Merás, H Koch The Journal of chemical physics 120 (19), 8887-8897, 2004 | 129 | 2004 |
| 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 | 115 | 2016 |
| Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution J Kongsted, TB Pedersen, M Strange, A Osted, AE Hansen, KV Mikkelsen, ... Chemical physics letters 401 (4-6), 385-392, 2005 | 112 | 2005 |
| Gauge invariant coupled cluster response theory TB Pedersen, H Koch, C Hättig The Journal of chemical physics 110 (17), 8318-8327, 1999 | 108 | 1999 |
Francesco AquilanteEPFL - École Polytechnique Fédérale de Lausanne在 epfl.ch 的电子邮件经过验证
