Browsing by Author Illas i Riera, Francesc
Showing results 41 to 60 of 197
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| Issue Date | Title | Author(s) |
|---|---|---|
| 2-Apr-2015 | Conditional Born-Oppenheimer dynamics: quantum dynamics simulations for the model porphine | Albareda, Guillermo; Bofill i Villà, Josep M.; Tavernelli, Ivano; Huarte Larrañaga, Fermín; Illas i Riera, Francesc; Rubio, Angel |
| 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 |
| 2002 | Controlling the spin of metal atoms adsorbed on oxide surfaces: Ni on regular and defective sites of the MgO(001) surface | López, Núria (López Alonso); Paniagua, Juan Carlos; Illas i Riera, Francesc |
| 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 |
| 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 |
| 31-Jan-2020 | Critical effect of carbon vacancies on the reverse water gas shift reaction over vanadium carbide catalysts | Pajares, Arturo; Prats Garcia, Hèctor; Romero, Alexandre; Viñes Solana, Francesc; Ramírez de la Piscina, Pilar; Sayós Ortega, Ramón; Homs Martí, Narcís; Illas i Riera, Francesc |
| 1-May-2020 | Critical hydrogen coverage effect on the hydrogenation of ethylene catalyzed by δ-MoC(001): an ab initio thermodynamic and kinetic study | Jimenez-Orozco, Carlos; Flórez, Elisabeth; Viñes Solana, Francesc; Rodríguez, José A.; Illas i Riera, Francesc |
| 2-Feb-2023 | Crystal properties without crystallinity? Influence of surface hydroxylation on the structure and properties of small TiO2 nanoparticles | Recio, Miguel; Morales Garcia, Angel; Illas i Riera, Francesc; Bromley, Stefan Thomas |
| 2002 | Derivation of spin Hamiltonians from the exact Hamiltonian: Application to systems with two unpaired electrons per magnetic site | Moreira, Ibério de Pinho Ribeiro; Suaud, N.; Guihery, N.; Malrieu, J. P.; Caballol Lorenzo, Rosa; Bofill i Villà, Josep M.; Illas i Riera, Francesc |
| 27-Sep-2017 | Desenvolupament de models per nanopartícules de TiO2 i ZnO en fotocatàlisis | Lamiel Garcia, Josep Oriol |
| 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 |
| 15-Nov-2018 | Diversity of adsorbed hydrogen on the TiC (001) surface at high coverages | Piñero, Juan José; Ramírez, Pedro J.; Bromley, Stefan Thomas; Illas i Riera, Francesc; Viñes Solana, Francesc; Rodríguez, José A. |
| 13-Mar-2019 | Double-well potential energy surface in the interaction between h-BN and Ni(111) | Ontaneda, Jorge; Viñes Solana, Francesc; Illas i Riera, Francesc; Grau-Crespo, Ricardo |
| 3-Jan-2008 | Dynamic ion pairs in the adsorption of isolated water molecules on alkaline-earth oxide (001) surfaces | Carrasco Rodríguez, Javier; Illas i Riera, Francesc; López, Núria (López Alonso) |
| 27-Feb-2014 | Effect of Dimensionality and Polymorphism on the properties of ZnO | Demiroglu, Ilker |
| 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 |
| 2002 | Effect of Fock exchange on the electronic structure and magnetic coupling in NiO | Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc; Martin, Richard L. |
| 18-Jun-2022 | Effect of nanostructuring on the interaction of CO2 with molybdenum carbide nanoparticles | Jiménez-Orozco, Carlos; Figueras, Marc; Flórez, Elizabeth; Viñes Solana, Francesc; Rodriguez, José A.; Illas i Riera, Francesc |
| 15-Mar-2022 | Effect of oxygen termination on the interaction of first row transition metals with M2C MXenes and the feasibility of single-atom catalysts | Keyhanian, Masoomeh; Farmanzadeh, David; Morales García, Ángel; Illas i Riera, Francesc |
| 1-Aug-2016 | Effect of size and structure on the ground-state and excited-state electronic structure of TiO2 nanoparticles | Cho, Daeheum; Ko, Kyoung Chul; Lamiel Garcia, Josep Oriol; Bromley, Stefan Thomas; Lee, Jin Yong; Illas i Riera, Francesc |