| 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 |
| 2005 | Coherent tunnelling in Cu2+- and Ag2+-doped MgO and CaO: Cu2+ explored through ab initio calculations | García-Fernández, P.; Sousa Romero, Carmen; Aramburu, J. A.; Barriuso, M. T.; Moreno Sereno, Mauricio |
| 24-Jun-2004 | Combining molecular dynamics and ab initio quantum-chemistry to describe electron transfer reactions in electrochemical environments | Domínguez-Ariza, David; Hartnig, Christoph; Sousa Romero, Carmen; Illas i Riera, Francesc |
| 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 |
| 10-Sep-2014 | Computational Modeling of Molecular Magnetic Materials | Vela Llausí, Sergi |
| 4-Apr-2008 | Estudio de la estructura y reactividad de superficies y nanopartículas de carburos de metales de transición | Viñes Solana, Francesc |
| 2005 | First-principles study of the optical transitions of F centers in the bulk and on the (0001) surface of (alpha)-Al2O3 | Carrasco Rodríguez, Javier; López, Núria (López Alonso); Sousa Romero, Carmen; Illas i Riera, Francesc |
| 2003 | Ground- and excited-state properties of M-center oxygen vacancy aggregates in the bulk and the surface of MgO | Domínguez-Ariza, David; Sousa Romero, Carmen; Illas i Riera, Francesc; Ricci, Davide; Pacchioni, Gianfranco |
| 2005 | Interaction of oxygen with ZrC(001) and VC(001): Photoemission and first-principles studies | Rodríguez, José A.; Liu, Ping; Gomes, J.; Nakamura, K.; Viñes Solana, Francesc; Sousa Romero, Carmen; Illas i Riera, Francesc |
| 1994 | Ionic-covalent transition in titanium oxides | Sousa Romero, Carmen; Illas i Riera, Francesc |
| 1993 | Measures of ionicity of alkaline-earth oxides from the analysis of ab initio cluster wave functions | Pacchioni, Gianfranco; Sousa Romero, Carmen; Illas i Riera, Francesc; Parmigiani, Fulvio; Bagus, Paul S. |
| 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 |
| 21-Aug-2006 | Optical absorption and luminescence energies of F centers in CaO from ab initio embedded cluster calculations | Carrasco Rodríguez, Javier; Sousa Romero, Carmen; Illas i Riera, Francesc; Sushko, P.V.; Shluger, A.L. |
| 3-Jul-2008 | Optical excitations of defects in realistic nanoscale silica clusters: comparing the performance of density functional theory using hybrid functionals with correlated wavefunction methods | Zwijnenburg, M. A.; Sousa Romero, Carmen; Sokol, A. A.; Bromley, Stefan Thomas |
| 2001 | Optical properties of peroxy radicals in silica: Multiconfigurational perturbation theory calculations | Sousa Romero, Carmen; Graaf, Coen de; Pacchioni, Gianfranco |
| 30-Oct-2015 | Radical-Pair Formation in Organic π-Stacked Architectures | Fumanal Quintana, María |
| 2002 | Rigorous characterization of oxygen vacancies in ionic oxides | Mori-Sánchez, P.; Recio, J. M.; Silvi, B.; Sousa Romero, Carmen; Martín Pendás, A.; Luaña, Víctor; Illas i Riera, Francesc |
| 11-Feb-2011 | The fate of optical excitations in small polyhedral ZnS clusters: a theoretical study of the excitation and localization of electrons in Zn4S4 and Zn6S6 | Zwijnenburg, M. A.; Sousa Romero, Carmen; Illas i Riera, Francesc; Bromley, Stefan Thomas |
| 2019 | The role of vibrational anharmonicity in the computational study of thermal spin crossover | Wu, Jianfang; Sousa Romero, Carmen; Graaf, Coen de |
