| A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides F Viñes, C Sousa, P Liu, JA Rodriguez, F Illas The Journal of chemical physics 122 (17), 2005 | 208 | 2005 |
| 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 | 185 | 2013 |
| 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 | 131 | 2001 |
| 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 | 115 | 2010 |
| Measures of ionicity of alkaline-earth oxides from the analysis of ab initio cluster wave functions G Pacchioni, C Sousa, F Illas, F Parmigiani, PS Bagus Physical Review B 48 (16), 11573, 1993 | 112 | 1993 |
| On modelling the interaction of CO on the MgO (100) surface JA Mejias, AM Marquez, JF Sanz, M Fernandez-Garcia, JM Ricart, ... Surface science 327 (1-2), 59-73, 1995 | 107 | 1995 |
| 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 | 95 | 2008 |
| Theoretical approaches to excited-state-related phenomena in oxide surfaces C Sousa, S Tosoni, F Illas Chemical reviews 113 (6), 4456-4495, 2013 | 90 | 2013 |
| Rigorous characterization of oxygen vacancies in ionic oxides P Mori-Sanchez, JM Recio, B Silvi, C Sousa, AM Pendás, V Luaña, F Illas Physical Review B 66 (7), 075103, 2002 | 87 | 2002 |
| Madelung fields from optimized point charges for ab initio cluster model calculations on ionic systems C Sousa, J Casanovas, J Rubio, F Illas Journal of computational chemistry 14 (6), 680-684, 1993 | 84 | 1993 |
| Chemisorption of atomic chlorine on metal surfaces and the interpretation of the induced work function changes A Migani, C Sousa, F Illas Surface science 574 (2-3), 297-305, 2005 | 80 | 2005 |
| Density functional study of the adsorption of atomic oxygen on the (001) surface of early transition-metal carbides F Viñes, C Sousa, F Illas, P Liu, JA Rodriguez The Journal of Physical Chemistry C 111 (3), 1307-1314, 2007 | 79 | 2007 |
| Computational approach to the study of thermal spin crossover phenomena A Rudavskyi, C Sousa, C de Graaf, RWA Havenith, R Broer The Journal of chemical physics 140 (18), 2014 | 74 | 2014 |
| Ab initio study of the optical transitions of F centers at low-coordinated sites of the MgO surface C Sousa, G Pacchioni, F Illas Surface science 429 (1-3), 217-228, 1999 | 73 | 1999 |
| Can corundum be described as an ionic oxide? C Sousa, F Illas, G Pacchioni The Journal of chemical physics 99 (9), 6818-6823, 1993 | 73 | 1993 |
| Ionic-covalent transition in titanium oxides C Sousa, F Illas Physical Review B 50 (19), 13974, 1994 | 68 | 1994 |
| On the role of the metal‐to‐ligand charge transfer states in the light‐induced spin crossover in FeII (bpy)3 CD Graaf, C Sousa International Journal of Quantum Chemistry 111 (13), 3385-3393, 2011 | 67 | 2011 |
| A systematic density functional study of molecular oxygen adsorption and dissociation on the (001) surface of group IV− VI transition metal carbides F Viñes, C Sousa, F Illas, P Liu, JA Rodriguez The Journal of Physical Chemistry C 111 (45), 16982-16989, 2007 | 66 | 2007 |
| Interaction of oxygen with ZrC (001) and VC (001): Photoemission and first-principles studies JA Rodriguez, P Liu, J Gomes, K Nakamura, F Viñes, C Sousa, F Illas Physical Review B 72 (7), 075427, 2005 | 61 | 2005 |
| Chemical shifts of the core-level binding energies for the alkaline-earth oxides PS Bagus, G Pacchioni, C Sousa, T Minerva, F Parmigiani Chemical physics letters 196 (6), 641-646, 1992 | 60 | 1992 |
