Mostrando resultados 1 a 20 de 56
Siguiente >
| Derechos | Preview | Fecha Public. | Título | Autor(es) | Tipo |
| openAccess |  | 10-oct-2014 | A Combined Periodic Density Functional and Incremental Wave-Function-Based Approach for the Dipersion-Accounting Time-Resolved Dynamics of 4He Nanodroplets on Surfaces: 4He/Graphene | Lara Castells, María Pilar de CSIC ORCID ; Stoll, H.; Civalleri, B.; Causà, M.; Voloshina, E.; Mitrushchenkov, Alexander O.; Pi, Martí | póster de congreso |
| closedAccess |  | 2011 | A finite cluster approach to an extended transition metal oxide: A wave function based study | Lara Castells, María Pilar de CSIC ORCID ; Mitrushchenkov, Alexander O. | artículo |
| openAccess |  | 22-ene-2015 | A full-configuration-interaction nuclear orbital approach and application for doped He clusters | Lara Castells, María Pilar de CSIC ORCID ; Aguirre, Néstor F. CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Villarreal, Pablo CSIC ORCID; Mitrushchenkov, Alexander O. | artículo |
| openAccess |  | 14-dic-2020 | A nuclear spin and spatial symmetry-adapted full quantum method for light particles inside carbon nanotubes: clusters of 3He, 4He, and para-H2 | Lara Castells, María Pilar de CSIC ORCID ; Mitrushchenkov, Alexander O. | artículo |
| openAccess |  | 2007 | A quantum-mechanical study of the O2 photodesorption from a reduced TiO2(110) surface | Lara Castells, María Pilar de CSIC ORCID ; Mitrushchenkov, Alexander O.; Roncero, Octavio CSIC ORCID ; Krause, Jeffrey L. | comunicación de congreso |
| openAccess | | 25-ago-2017 | Ab initio confirmation of a harpoon-type electron transfer in a helium droplet | Lara Castells, María Pilar de CSIC ORCID ; Hauser, Andreas W.; Mitrushchenkov, Alexander O. | artículo |
| openAccess |  | 27-jun-2018 | Ab initio design of light absorption through silver atomic cluster decoration of TiO2 | Lara Castells, María Pilar de CSIC ORCID ; Cabrillo García, Carlos CSIC ORCID; Micha, D.A.; Mitrushchenkov, Alexander O.; Vazhappilly, T. | artículo |
| openAccess |  | 10-dic-2018 | Ab initio modelling of molecular hydrogen rotation in the outside of carbon nanotubes | Lara Castells, María Pilar de CSIC ORCID ; Mitrushchenkov, Alexander O. | artículo |
| openAccess | | 2005 | Adsorption and nonadiabatic processes in the photodesorption of molecular oxygen from the reduced TiO2(110) surface | Lara Castells, María Pilar de CSIC ORCID ; Mitrushchenkov, Alexander O.; Roncero, Octavio CSIC ORCID ; Krause, Jeffrey L. | artículo |
| openAccess |  | 22-oct-2020 | Ag5-induced stabilization of multiple surface polarons on perfect and reduced TiO2 rutile (110) | López-Caballero, Patricia CSIC ORCID; Miret-Artés, Salvador CSIC ORCID; Mitrushchenkov, Alexander O.; Lara Castells, María Pilar de CSIC ORCID | artículo |
| openAccess | | 7-jun-2015 | An ab initio-Motivated Scheme for van der Waals-Adsorbate-Surface Interactions: Application to Time-Resolved Simulations of Helium-Droplet-Assisted Soft Landing of Metal Species | Lara Castells, María Pilar de CSIC ORCID ; Aguirre, Néstor F. CSIC ORCID; Mitrushchenkov, Alexander O. | comunicación de congreso |
| openAccess |  | 10-oct-2014 | Assessing the Performance of Dispersionless and Dispersion-Accounting Methods: He/TiO2(110) | Lara Castells, María Pilar de CSIC ORCID ; Stoll, Hermann; Mitrushchenkov, Alexander O. | póster de congreso |
| openAccess |  | 12-feb-2014 | Assessing the Performance of Dispersionless and Dispersion-accounting Methods: Helium Interaction with Cluster Models of the TiO2(110) Surface | Lara Castells, María Pilar de CSIC ORCID ; Stoll, H.; Mitrushchenkov, Alexander O. | preprint |
| closedAccess |  | 1999 | CI techniques for spin-dependent properties: a theoretical analysis of predissociation of OH in its lowest excited state | Lara Castells, María Pilar de CSIC ORCID ; Palmieri, P.; Mitrushchenkov, Alexander O. | póster de congreso |
| closedAccess |  | 2011 | Collective bosonic excitations in doped para -H2 clusters through the full-configuration-interaction nuclear orbital approach | Lara Castells, María Pilar de CSIC ORCID ; Mitrushchenkov, Alexander O. | artículo |
| openAccess |  | 5-may-2015 | Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene | Lara Castells, María Pilar de CSIC ORCID ; Mitrushchenkov, Alexander O.; Stoll, H. | artículo |
| openAccess |  | 17-oct-2014 | Communication: A Combined Periodic Density Functional and Incremental Wave-Function-based Approach for the Dispersion-Accounting Time-Resolved Dynamics of 4He Nanodroplets on Surfaces: 4He/Graphene | Lara Castells, María Pilar de CSIC ORCID ; Stoll, H.; Civalleri, B.; Causà, M. Voloshina, E.; Mitrushchenkov, Alexander O.; Pi, Martí | preprint |
| openAccess |  | 3-abr-2015 | Communication: Unraveling the 4He droplet-mediated soft-landing from ab initio -assisted and time-resolved density functional simulations: Au@4He300/TiO2(110) | Lara Castells, María Pilar de CSIC ORCID ; Aguirre, Néstor F. CSIC ORCID; Stoll, Hermann; Mitrushchenkov, Alexander O.; Mateo, David; Pi, Martí | artículo |
| openAccess |  | 2023 | Cover Feature: Stability and Reversible Oxidation of Sub-Nanometric Cu5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling | Buceta, David; Huseyinova, Shahana; Cuerva, Miguel; Lozano, Héctor; Giovanetti, Lisandro J.; Ramallo-López, José M.; López-Caballero, Patricia CSIC ORCID; Zanchet, Alexandre CSIC ORCID; Mitrushchenkov, Alexander O.; Hauser, Andreas W.; Barone, Giampaolo; Huck-Iriart, Cristián; Escudero, Carlos; Hernández-Garrido, Juan Carlos; Calvino, José Juan; López-Haro, Miguel; Lara Castells, María Pilar de CSIC ORCID ; Requejo, Félix G.; López-Quintela, M. Arturo | otro |
| openAccess |  | 4-oct-2023 | Cover Profile: High-level ab initio evidence of bipyramidal Cu5clustersas fluxional Jahn-Teller molecules | Mitrushchenkov, Alexander O.; Lara Castells, María Pilar de CSIC ORCID | imagen |
