| Issue Date | Title | Author(s) |
| 2004 | Ab initio study of the charge order and Zener polaron formation in half-doped manganites | Graaf, Coen de; Sousa Romero, Carmen; Broer, Ria |
| 1999 | Ab initio study of the magnetic interactions in the spin-ladder compound SrCu2O3 | Graaf, Coen de; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc; Martin, Richard L. |
| 1997 | Absence of collective effects in Heisenberg systems with localized magnetic moments | Illas i Riera, Francesc; Moreira, Ibério de Pinho Ribeiro; Graaf, Coen de; Castell, O.; Casanovas Salas, Jordi |
| 2014 | Computational Approach to the Study of Thermal Spin Crossover Phenomena | Rudavskyi, Andrii; Sousa Romero, Carmen; Graaf, Coen de; Havenith, Remco W. A.; Broer, Ria |
| 2000 | Core exciton energies of bulk MgO, Al2O3, and SiO2 from explicitly correlated ab initio cluster model calculations | Graaf, Coen de; Illas i Riera, Francesc |
| 8-Jun-2018 | Deactivation of excited states in transition metal complexes: insight from computational chemistry | Sousa Romero, Carmen; Alías, Marc; Domingo, Alex; Graaf, Coen de |
| 6-Apr-2018 | Effect of second-order spin-orbit coupling on the interaction between spin states in spin-crossover systems | Sousa Romero, Carmen; Domingo, Alex; Graaf, Coen de |
| 2000 | Electric field effects on the ionic-neutral curve crossing of alkali halide molecules | Sousa Romero, Carmen; Domínguez-Ariza, David; Graaf, Coen de; Illas i Riera, Francesc |
| 2000 | Electronic structure and magnetic interactions of the spin-chain compounds Ca2CuO3 and Sr2CuO3 | Graaf, Coen de; Illas i Riera, Francesc |
| 12-Jul-2018 | Magnetic fingerprint of dithiazolyl-based molecule magnets | Francese, Tommaso; Ribas Ariño, Jordi; Novoa Vide, Juan J.; Havenith, Remco W. A.; Broer, Ria; Graaf, Coen de; Deumal i Solé, Mercè |
| 2002 | Magnetic structure of Li2CuO2: From ab initio calculations to macroscopic simulations | Graaf, Coen de; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc; Iglesias, Òscar; Labarta, Amílcar |
| 2000 | Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2 | Graaf, Coen de; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc |
| 2000 | Neutral atoms in ionic lattices: Excited states of KCl:Ag(0) | Sousa Romero, Carmen; Graaf, Coen de; Illas i Riera, Francesc; Barriuso, M. T.; Aramburu, J. A.; Moreno Sereno, Mauricio |
| 2000 | Neutral atoms in ionic lattices: Stability and ground state properties of KCl:Ag(0) | Aramburu, J. A.; Moreno Sereno, Mauricio; Cabria, I.; Barriuso, M. T.; Sousa Romero, Carmen; Graaf, Coen de; Illas i Riera, Francesc |
| 2001 | Optical properties of peroxy radicals in silica: Multiconfigurational perturbation theory calculations | Sousa Romero, Carmen; Graaf, Coen de; Pacchioni, Gianfranco |
| 2019 | The role of vibrational anharmonicity in the computational study of thermal spin crossover | Wu, Jianfang; Sousa Romero, Carmen; Graaf, Coen de |
| 5-Jan-2018 | Theoretical evidence for the direct 3MLCT-HS deactivation in the light-induced spin crossover of Fe(II)-polypyridyl complexes | Sousa Romero, Carmen; Llunell Marí, Miquel; Domingo, Alex; Graaf, Coen de |
| 30-Nov-2017 | Theoretical study of the light-induced spin crossover mechanism in [Fe(mtz)6]2+ and [Fe(phen)3]2+ | Sousa Romero, Carmen; Graaf, Coen de; Rudavskyi, Andrii; Broer, Ria |
