Showing results 1 to 20 of 39
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| Issue Date | Title | Author(s) |
| 5-May-2005 | A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides | Viñes Solana, Francesc; Sousa Romero, Carmen; Liu, Ping; Rodríguez, José A.; Illas i Riera, Francesc |
| 2004 | Ab initio study of the charge order and Zener polaron formation in half-doped manganites | Graaf, Coen de; Sousa Romero, Carmen; Broer, Ria |
| 19-Jul-2019 | Approaching multiplet splitting in X-ray photoelectron spectra by density functional theory methods: NO and O2 molecules as examples | Sousa Romero, Carmen; Bagus, Paul S.; Illas i Riera, Francesc |
| Jun-2017 | Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case | Pueyo Bellafont, Noèlia; Bagus, Paul S.; Sousa Romero, Carmen; Illas i Riera, Francesc |
| Jun-2022 | Bandgap Engineering on MXene Compounds by Structure, Composition, and Surface Termination | Ontiveros Cruz, Diego |
| 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 |
| 2016 | Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO | Bagus, Paul S.; Sousa Romero, Carmen; Illas i Riera, Francesc |
| 11-Apr-2019 | Correcting flaws in the assignment of nitrogen chemical environments in N-doped graphene | Figueras Valls, Marc; Villar-Garcia, Ignacio J.; Viñes Solana, Francesc; Sousa Romero, Carmen; de la Peña O'Shea, Victor A.; 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 |
| 19-Apr-2019 | Differential many-body effects for initial and core-ion states: impact on XPS spectra | Bagus, Paul S.; Sousa Romero, Carmen; Illas i Riera, Francesc |
| 12-Apr-2019 | Effect of electron correlation in the decomposition of core level binding energy shifts into initial and final state contributions | Figueras Valls, Marc; Sousa Romero, Carmen; Illas i Riera, Francesc |
| 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 |
| 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 |
