| 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 | 1720 | 2016 |
| Reparameterization of hybrid functionals based on energy differences of states of different multiplicity M Reiher, O Salomon, B Artur Hess Theoretical Chemistry Accounts 107 (1), 48-55, 2001 | 1529 | 2001 |
| Elucidating reaction mechanisms on quantum computers M Reiher, N Wiebe, KM Svore, D Wecker, M Troyer Proceedings of the national academy of sciences 114 (29), 7555-7560, 2017 | 1063 | 2017 |
| 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 |
| The generalized douglas–kroll transformation A Wolf, M Reiher, BA Hess The Journal of chemical physics 117 (20), 9215-9226, 2002 | 856 | 2002 |
| Relativistic quantum chemistry: the fundamental theory of molecular science M Reiher, A Wolf John Wiley & Sons, 2009 | 748 | 2009 |
| Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas–Kroll–Hess transformation up to arbitrary order M Reiher, A Wolf The Journal of chemical physics 121 (22), 10945-10956, 2004 | 706 | 2004 |
| Quantum chemical calculation of vibrational spectra of large molecules—Raman and IR spectra for Buckminsterfullerene J Neugebauer, M Reiher, C Kind, BA Hess Journal of computational chemistry 23 (9), 895-910, 2002 | 699 | 2002 |
| Assertion and validation of the performance of the functional for the first transition metal row and the G2 test set O Salomon, M Reiher, BA Hess The Journal of chemical physics 117 (10), 4729-4737, 2002 | 654 | 2002 |
| Exact decoupling of the Dirac Hamiltonian. I. General theory M Reiher, A Wolf The Journal of chemical physics 121 (5), 2037-2047, 2004 | 597 | 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 | 525 | 2020 |
| Theoretical Study of the Fe(phen)2(NCS)2 Spin-Crossover Complex with Reparametrized Density Functionals M Reiher Inorganic chemistry 41 (25), 6928-6935, 2002 | 519 | 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 |
| 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 | 425 | 2010 |
| 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 |
| Automated selection of active orbital spaces CJ Stein, M Reiher Journal of chemical theory and computation 12 (4), 1760-1771, 2016 | 387 | 2016 |
| Quantum computing enhanced computational catalysis V von Burg, GH Low, T Häner, DS Steiger, M Reiher, M Roetteler, ... Physical Review Research 3 (3), 033055, 2021 | 382 | 2021 |
| Douglas–Kroll–Hess Theory: a relativistic electrons-only theory for chemistry M Reiher Theoretical Chemistry Accounts 116 (1), 241-252, 2006 | 381 | 2006 |
| Exact decoupling of the relativistic Fock operator D Peng, M Reiher Theoretical Chemistry Accounts 131 (1), 1081, 2012 | 361 | 2012 |
