| A model “rebound” mechanism of hydroxylation by cytochrome P450: stepwise and effectively concerted pathways, and their reactivity patterns F Ogliaro, N Harris, S Cohen, M Filatov, SP de Visser, S Shaik Journal of the American Chemical Society 122 (37), 8977-8989, 2000 | 477 | 2000 |
| Electronic structure makes a difference: cytochrome P‐450 mediated hydroxylations of hydrocarbons as a two‐state reactivity paradigm S Shaik, M Filatov, D Schröder, H Schwarz Chemistry–A European Journal 4 (2), 193-199, 1998 | 422 | 1998 |
| A spin-restricted ensemble-referenced Kohn–Sham method and its application to diradicaloid situations M Filatov, S Shaik Chemical physics letters 304 (5-6), 429-437, 1999 | 269 | 1999 |
| NMR chemical shift data and ab initio shielding calculations: emerging tools for protein structure determination FAA Mulder, M Filatov Chemical Society Reviews 39 (2), 578-590, 2010 | 238 | 2010 |
| Can unrestricted density-functional theory describe open shell singlet biradicals? J Gräfenstein, E Kraka, M Filatov, D Cremer International Journal of Molecular Sciences 3 (4), 360-394, 2002 | 232 | 2002 |
| Shape of multireference, equation-of-motion coupled-cluster, and density functional theory potential energy surfaces at a conical intersection S Gozem, F Melaccio, A Valentini, M Filatov, M Huix-Rotllant, N Ferre, ... Journal of chemical theory and computation 10 (8), 3074-3084, 2014 | 205 | 2014 |
| Spin-restricted density functional approach to the open-shell problem M Filatov, S Shaik Chemical Physics Letters 288 (5-6), 689-697, 1998 | 195 | 1998 |
| Theoretical Investigation of Two-State-Reactivity Pathways of H−H Activation by FeO+: Addition−Elimination, “Rebound”, and Oxene-Insertion Mechanisms M Filatov, S Shaik The Journal of Physical Chemistry A 102 (21), 3835-3846, 1998 | 184 | 1998 |
| Surface hopping excited-state dynamics study of the photoisomerization of a light-driven fluorene molecular rotary motor A Kazaryan, Z Lan, LV Schafer, W Thiel, M Filatov Journal of chemical theory and computation 7 (7), 2189-2199, 2011 | 170 | 2011 |
| Application of spin-restricted open-shell Kohn–Sham method to atomic and molecular multiplet states M Filatov, S Shaik The Journal of chemical physics 110 (1), 116-125, 1999 | 155 | 1999 |
| Spin‐restricted ensemble‐referenced Kohn–Sham method: basic principles and application to strongly correlated ground and excited states of molecules M Filatov Wiley Interdisciplinary Reviews: Computational Molecular Science 5 (1), 146-167, 2015 | 150 | 2015 |
| Implicit and explicit coverage of multi-reference effects by density functional theory D Cremer, M Filatov, V Polo, E Kraka, S Shaik International Journal of Molecular Sciences 3 (6), 604-638, 2002 | 140 | 2002 |
| Density-functional methods for excited states N Ferré, M Filatov, M Huix-Rotllant, C Adamo Springer, 2016 | 137 | 2016 |
| A first principles study of fluorescence quenching in rhodamine B dimers: how can quenching occur in dimeric species? D Setiawan, A Kazaryan, MA Martoprawiro, M Filatov Physical Chemistry Chemical Physics 12 (37), 11238-11244, 2010 | 133 | 2010 |
| Understanding the dynamics behind the photoisomerization of a light-driven fluorene molecular rotary motor A Kazaryan, JCM Kistemaker, LV Schäfer, WR Browne, BL Feringa, ... The Journal of Physical Chemistry A 114 (15), 5058-5067, 2010 | 131 | 2010 |
| Extent and limitations of density-functional theory in describing magnetic systems F Illas, I de PR Moreira, JM Bofill, M Filatov Physical Review B—Condensed Matter and Materials Physics 70 (13), 132414, 2004 | 131 | 2004 |
| Exchange-correlation density functional beyond the gradient approximation M Filatov, W Thiel Physical Review A 57 (1), 189, 1998 | 128 | 1998 |
| Two-State Reactivity in the Rebound Step of Alkane Hydroxylation by Cytochrome P-450: Origins of Free Radicals with Finite Lifetimes This research was sponsored by the Israeli … N Harris, S Cohen, M Filatov, F Ogliaro, S Shaik Angewandte Chemie (International ed. in English) 39 (11), 2003-2007, 2000 | 122 | 2000 |
| 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 | 119 | 2023 |
| Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error”[J. Chem. Phys. 123, 164110 (2005)] C Adamo, V Barone, A Bencini, R Broer, M Filatov, NM Harrison, F Illas, ... The Journal of chemical physics 124 (10), 2006 | 112 | 2006 |
