Browsing by Author Sousa Romero, Carmen

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Issue DateTitleAuthor(s)
5-May-2005A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbidesViñes Solana, Francesc; Sousa Romero, Carmen; Liu, P.; Rodriguez, J. A.; Illas i Riera, Francesc
2004Ab initio study of the charge order and Zener polaron formation in half-doped manganitesGraff, Cohen de; Sousa Romero, Carmen; Broer, R.
19-Jul-2019Approaching multiplet splitting in X-ray photoelectron spectra by density functional theory methods: NO and O2 molecules as examplesSousa Romero, Carmen; Bagus, Paul S.; Illas i Riera, Francesc
Jun-2017Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative casePueyo Bellafont, Noèlia; Bagus, Paul S.; Sousa Romero, Carmen; Illas i Riera, Francesc
2005Coherent tunnelling in Cu2+- and Ag2+-doped MgO and CaO: Cu2+ explored through ab initio calculationsGarcía-Fernández, P.; Sousa Romero, Carmen; Aramburu, J. A.; Barriuso, M. T.; Moreno Sereno, Mauricio
24-Jun-2004Combining molecular dynamics and ab initio quantum-chemistry to describe electron transfer reactions in electrochemical environmentsDomínguez-Ariza, David; Hartnig, Christoph; Sousa Romero, Carmen; Illas i Riera, Francesc
2014Computational Approach to the Study of Thermal Spin Crossover PhenomenaRudavskyi, Andrii; Sousa Romero, Carmen; Graaf, Cohen de; Havenith, Remco W. A.; Broer, R.
10-Sep-2014Computational Modeling of Molecular Magnetic MaterialsVela Llausí, Sergi
2016Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of COBagus, Paul S.; Sousa Romero, Carmen; Illas i Riera, Francesc
11-Apr-2019Correcting flaws in the assignment of nitrogen chemical environments in N-doped grapheneFigueras 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-2018Deactivation of excited states in transition metal complexes: insight from computational chemistrySousa Romero, Carmen; Alías, Marc; Domingo, Alex; Graaf, Cohen de
19-Apr-2019Differential many-body effects for initial and core-ion states: impact on XPS spectraBagus, Paul S.; Sousa Romero, Carmen; Illas i Riera, Francesc
12-Apr-2019Effect of electron correlation in the decomposition of core level binding energy shifts into initial and final state contributionsFigueras Valls, Marc; Sousa Romero, Carmen; Illas i Riera, Francesc
2000Electric field effects on the ionic-neutral curve crossing of alkali halide moleculesSousa Romero, Carmen; Domínguez-Ariza, David; Graaf, Cohen de; Illas i Riera, Francesc
4-Apr-2008Estudio de la estructura y reactividad de superficies y nanopartículas de carburos de metales de transiciónViñes Solana, Francesc
2005First-principles study of the optical transitions of F centers in the bulk and on the (0001) surface of (alpha)-Al2O3Carrasco Rodríguez, Javier; López, Núria (López Alonso); Sousa Romero, Carmen; Illas i Riera, Francesc
2003Ground- and excited-state properties of M-center oxygen vacancy aggregates in the bulk and the surface of MgODomínguez-Ariza, David; Sousa Romero, Carmen; Illas i Riera, Francesc; Ricci, Davide; Pacchioni, Gianfranco
2005Interaction of oxygen with ZrC(001) and VC(001): Photoemission and first-principles studiesRodríguez, J. A.; Liu, P.; Gomes, J.; Nakamura, K.; Viñes Solana, Francesc; Sousa Romero, Carmen; Illas i Riera, Francesc
1994Ionic-covalent transition in titanium oxidesSousa Romero, Carmen; Illas i Riera, Francesc
1993Measures of ionicity of alkaline-earth oxides from the analysis of ab initio cluster wave functionsPacchioni, Gianfranco; Sousa Romero, Carmen; Illas i Riera, Francesc; Parmigiani, Fulvio; Bagus, Paul S.