| MOLCAS: a program package for computational chemistry G Karlström, R Lindh, PÅ Malmqvist, BO Roos, U Ryde, V Veryazov, ... Computational Materials Science 28 (2), 222-239, 2003 | 1909 | 2003 |
| 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 | 1740 | 2010 |
| Main group atoms and dimers studied with a new relativistic ANO basis set BO Roos, R Lindh, PÅ Malmqvist, V Veryazov, PO Widmark The Journal of Physical Chemistry A 108 (15), 2851-2858, 2004 | 1629 | 2004 |
| 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 | 1609 | 2016 |
| New relativistic ANO basis sets for transition metal atoms BO Roos, R Lindh, PÅ Malmqvist, V Veryazov, PO Widmark The Journal of Physical Chemistry A 109 (29), 6575-6579, 2005 | 1175 | 2005 |
| 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 | 865* | 2019 |
| MOLCAS Version 5.4 K Andersson, M Barysz, A Bernhardsson, MRA Blomberg, DL Cooper, ... Lund University, Sweden 23, 2002 | 616* | 2002 |
| New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3 BO Roos, R Lindh, PÅ Malmqvist, V Veryazov, PO Widmark, AC Borin The Journal of Physical Chemistry A 112 (45), 11431-11435, 2008 | 482 | 2008 |
| Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers BO Roos, V Veryazov, PO Widmark Theoretical Chemistry Accounts 111 (2), 345-351, 2004 | 413 | 2004 |
| 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 | 409 | 2020 |
| 2MOLCAS as a development platform for quantum chemistry software V Veryazov, PO Widmark, L Serrano‐Andrés, R Lindh, BO Roos International journal of quantum chemistry 100 (4), 626-635, 2004 | 369 | 2004 |
| New relativistic ANO basis sets for actinide atoms BO Roos, R Lindh, PÅ Malmqvist, V Veryazov, PO Widmark Chemical physics letters 409 (4-6), 295-299, 2005 | 316 | 2005 |
| How to select active space for multiconfigurational quantum chemistry? V Veryazov, PÅ Malmqvist, BO Roos International Journal of Quantum Chemistry 111 (13), 3329-3338, 2011 | 292 | 2011 |
| Multiconfigurational Quantum Chemistry BO Roos, R Lindh, PÅ Malmqvist, V Veryazov, PO Widmark Wiley, 2016 | 196* | 2016 |
| 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 | 137 | 2023 |
| Utilizing high performance computing for chemistry: parallel computational chemistry WA De Jong, E Bylaska, N Govind, CL Janssen, K Kowalski, T Müller, ... Physical Chemistry Chemical Physics 12 (26), 6896-6920, 2010 | 105 | 2010 |
| Not innocent: verdict from ab initio multiconfigurational second-order perturbation theory on the electronic structure of chloroiron corrole BO Roos, V Veryazov, J Conradie, PR Taylor, A Ghosh The Journal of Physical Chemistry B 112 (45), 14099-14102, 2008 | 96 | 2008 |
| MOLCAS—a software for multiconfigurational quantum chemistry calculations F Aquilante, TB Pedersen, V Veryazov, R Lindh Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (2), 143-149, 2013 | 88 | 2013 |
| Atomistic modeling of crystal structure of Ca1. 67SiHx G Kovačević, B Persson, L Nicoleau, A Nonat, V Veryazov Cement and concrete research 67, 197-203, 2015 | 87 | 2015 |
| How accurate is the CASPT2 method? Z Azizi, BO Roos, V Veryazov Physical Chemistry Chemical Physics 8 (23), 2727-2732, 2006 | 70 | 2006 |