| 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 | 1969 | 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 | 1777 | 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 | 1733 | 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 | 1720 | 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 | 1243 | 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 | 1043 | 2019 |
| MOLPRO, version 2010.1, a package of ab initio programs HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... See http://www. molpro. net, 2010 | 656* | 2010 |
| 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 | 527 | 2008 |
| 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 |
| Towards an accurate molecular orbital theory for excited states: Ethene, butadiene, and hexatriene L Serrano‐Andrés, M Merchán, I Nebot‐Gil, R Lindh, BO Roos The Journal of chemical physics 98 (4), 3151-3162, 1993 | 524 | 1993 |
| MOLCAS Version 5.4 K Andersson, M Barysz, A Bernhardsson, MRA Blomberg, DL Cooper, ... Lund University, Sweden 23, 2002 | 494 | 2002 |
| MOLPRO, version 2012.1, a package of ab initio programs HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... See http://www. molpro. net, 2012 | 441 | 2012 |
| Local properties of quantum chemical systems: The LoProp approach L Gagliardi, R Lindh, G Karlström The Journal of chemical physics 121 (10), 4494-4500, 2004 | 419 | 2004 |
| MOLPRO, version 2015.1, a package of ab initio programs HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... University of Cardiff Chemistry Consultants (UC3): Cardiff, Wales, UK, 2015 | 401 | 2015 |
| 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 |
| Chemi-and bioluminescence of cyclic peroxides M Vacher, I Fdez. Galván, BW Ding, S Schramm, R Berraud-Pache, ... Chemical reviews 118 (15), 6927-6974, 2018 | 382 | 2018 |
| 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 | 377 | 2004 |
| 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 |
| 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 | 347 | 2005 |
| The reduced multiplication scheme of the Rys quadrature and new recurrence relations for auxiliary function based two‐electron integral evaluation R Lindh, U Ryu, B Liu The Journal of chemical physics 95 (8), 5889-5897, 1991 | 343 | 1991 |
Per Åke MalmqvistAssociate Professor, Lund UniversityVerified email at teokem.lu.se
