| Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform M Álvarez-Moreno, C de Graaf, N Lopez, F Maseras, JM Poblet, C Bo Journal of chemical information and modeling 55 (1), 95-103, 2015 | 565 | 2015 |
| Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians JP Malrieu, R Caballol, CJ Calzado, C De Graaf, N Guihery Chemical reviews 114 (1), 429-492, 2014 | 432 | 2014 |
| Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches F Illas, IPR Moreira, C De Graaf, V Barone Theoretical Chemistry Accounts 104, 265-272, 2000 | 322 | 2000 |
| Universal theoretical approach to extract anisotropic spin hamiltonians R Maurice, R Bastardis, C Graaf, N Suaud, T Mallah, N Guihery Journal of Chemical Theory and Computation 5 (11), 2977-2984, 2009 | 321 | 2009 |
| Ultrafast Deactivation Mechanism of the Excited Singlet in the Light‐Induced Spin Crossover of [Fe(2,2′‐bipyridine)3]2+ C Sousa, C de Graaf, A Rudavskyi, R Broer, J Tatchen, M Etinski, ... Chemistry–A European Journal 19 (51), 17541-17551, 2013 | 192 | 2013 |
| Artificial chemical and magnetic structure at the domain walls of an epitaxial oxide S Farokhipoor, C Magén, S Venkatesan, J Íñiguez, CJM Daumont, D Rubi, ... Nature 515 (7527), 379-383, 2014 | 181 | 2014 |
| Polyoxometalates with internal cavities: Redox activity, basicity, and cation encapsulation in [X n+ P5W30O110](15-n)-Preyssler complexes, with X= Na+, Ca2+, Y3+, La3+, Ce3+ … JA Fernández, X López, C Bo, C de Graaf, EJ Baerends, JM Poblet Journal of the American Chemical Society 129 (40), 12244-12253, 2007 | 174 | 2007 |
| Origin of the Magnetic Anisotropy in Heptacoordinate NiII and CoII Complexes R Ruamps, LJ Batchelor, R Maurice, N Gogoi, P Jiménez‐Lozano, ... Chemistry–A European Journal 19 (3), 950-956, 2013 | 160 | 2013 |
| 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 | 140 | 2023 |
| Multiconfigurational perturbation theory: An efficient tool to predict magnetic coupling parameters in biradicals, molecular complexes, and ionic insulators C de Graaf, C Sousa, I de PR Moreira, F Illas The Journal of Physical Chemistry A 105 (50), 11371-11378, 2001 | 133 | 2001 |
| U2@Ih(7)-C80: Crystallographic Characterization of a Long-Sought Dimetallic Actinide Endohedral Fullerene X Zhang, Y Wang, R Morales-Martinez, J Zhong, C de Graaf, ... Journal of the American Chemical Society 140 (11), 3907-3915, 2018 | 123 | 2018 |
| Ab initio study of the exchange coupling in oxalato-bridged Cu (II) dinuclear complexes J Cabrero, N Ben Amor, C De Graaf, F Illas, R Caballol The Journal of Physical Chemistry A 104 (44), 9983-9989, 2000 | 123 | 2000 |
| Study of the Light‐Induced Spin Crossover Process of the [FeII(bpy)3]2+ Complex C de Graaf, C Sousa Chemistry–A European Journal 16 (15), 4550-4556, 2010 | 121 | 2010 |
| Theoretical investigation of the electronic structure of Fe (II) complexes at spin-state transitions M Pápai, G Vankó, C De Graaf, T Rozgonyi Journal of chemical theory and computation 9 (1), 509-519, 2013 | 120 | 2013 |
| Electronic Structure and Redox Properties of Metal Nitride Endohedral Fullerenes M3N@C2n (M=Sc, Y, La, and Gd; 2n=80, 84, 88, 92, 96) R Valencia, A Rodríguez‐Fortea, A Clotet, C de Graaf, MN Chaur, ... Chemistry–A European Journal 15 (41), 10997-11009, 2009 | 113 | 2009 |
| Theoretical determination of the zero-field splitting in copper acetate monohydrate R Maurice, K Sivalingam, D Ganyushin, N Guihery, C de Graaf, F Neese Inorganic Chemistry 50 (13), 6229-6236, 2011 | 105 | 2011 |
| Light-induced excited-state spin trapping in tetrazole-based spin crossover systems B Ordejon, C de Graaf, C Sousa Journal of the American Chemical Society 130 (42), 13961-13968, 2008 | 100 | 2008 |
| On the applicability of multireference second‐order perturbation theory to study weak magnetic coupling in molecular complexes N Queralt, D Taratiel, C De Graaf, R Caballol, R Cimiraglia, C Angeli Journal of computational chemistry 29 (6), 994-1003, 2008 | 96 | 2008 |
| Role of the Coordination of the Azido Bridge in the Magnetic Coupling of Copper(II) Binuclear Complexes J Cabrero, C de Graaf, E Bordas, R Caballol, JP Malrieu Chemistry–A European Journal 9 (10), 2307-2315, 2003 | 94 | 2003 |
| Rigorous extraction of the anisotropic multispin Hamiltonian in bimetallic complexes from the exact electronic Hamiltonian R Maurice, N Guihéry, R Bastardis, C Graaf Journal of chemical theory and computation 6 (1), 55-65, 2010 | 83 | 2010 |