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Derechos | Preview | Fecha Public. | Título | Autor(es) | Tipo |
openAccess | | 8-mar-2005 | Energies and density distributions of (4He)N clusters doped with Br2(X): A Hartree-like approach | Lara Castells, María Pilar de CSIC ORCID ; López-Durán, David CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Villarreal, Pablo CSIC ORCID; Paola, C. di; Gianturco, Franco A.; Jellinek, J. | artículo |
openAccess | | 9-may-2007 | Exact and quantum chemistry-like calculations in helium doped clusters: The He2Br2(X) example | Roncero, Octavio CSIC ORCID ; Pérez de Tudela, Ricardo CSIC ORCID; Lara Castells, María Pilar de CSIC ORCID ; Prosmiti, Rita CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Villarreal, Pablo CSIC ORCID | artículo |
openAccess | | 29-abr-2008 | Exact, Born–Oppenheimer, and quantum-chemistry-like calculations in helium clusters doped with light molecules: The He2N2(X) system | Roncero, Octavio CSIC ORCID ; Lara Castells, María Pilar de CSIC ORCID ; Delgado Barrio, Gerardo CSIC ORCID ; Villarreal, Pablo CSIC ORCID; Stoecklin, T.; Voronin, A.; Rayez, J. C. | artículo |
openAccess | | 29-ago-2019 | Exploring the Catalytic Properties of Unsupported and TiO2‑Supported Cu5 Clusters: CO2 Decomposition to CO and CO2 Photoactivation | López-Caballero, Patricia CSIC ORCID; Hauser, Andreas W.; Lara Castells, María Pilar de CSIC ORCID | artículo |
openAccess | | 4-mar-2020 | Exploring the properties of Ag5–TiO2 interfaces: stable surface polarons formation, UV-Vis optical response, and CO2 photoactivation | López-Caballero, Patricia CSIC ORCID; Ramallo-López, José M.; Buceta, David; Giovanetti, Lisandro J.; Miret-Artés, Salvador CSIC ORCID; Lopez-Quintela, Manuel Arturo; Requejo, Félix G.; Lara Castells, María Pilar de CSIC ORCID | artículo |
closedAccess | | 23-oct-2014 | First Principles Simulations of 4He Nanodroplets at Impact with Surfaces: 4He/Graphene | Lara Castells, María Pilar de CSIC ORCID | comunicación de congreso |
openAccess | | 4-ene-2022 | First-principles modelling of the new generation of subnanometric metal clusters: Recent case studies | Lara Castells, María Pilar de CSIC ORCID | artículo |
closedAccess | | 1995 | Fragmentation of Ar3 + clusters via vibrational predissociation | Lara Castells, María Pilar de CSIC ORCID ; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Miret-Artés, Salvador CSIC ORCID; Buonomo, E.; Gianturco, Franco Antonio | artículo |
openAccess | | 8-jun-2020 | From Molecular Aggregation to a One-Dimensional Quantum Crystal of Deuterium Inside a 1-nm Carbon Nanotube | Lara Castells, María Pilar de CSIC ORCID ; Mitrushchenkov, Alexander O. | artículo |
closedAccess | | 2-oct-2017 | From Quantum Confinement in Carbon Nanotubes to a Harpoon-Type Electron Transfer in a Helium Droplet | Lara Castells, María Pilar de CSIC ORCID ; Hauser, Andreas W.; Mitrushchenkov, Alexander O. | comunicación de congreso |
closedAccess | | 9-jul-2017 | From Quantum Confinement in Carbon Nanotubes to Helium Droplet-Mediated Deposition of Metallic Nanoparticles | Lara Castells, María Pilar de CSIC ORCID | comunicación de congreso |
openAccess | | 21-sep-2023 | Front Cover: High-level ab initio evidence of bipyramidal Cu5 clusters as fluxional Jahn-Teller molecules (ChemPhysChem 19/2023) | Mitrushchenkov, Alexander O.; Lara Castells, María Pilar de CSIC ORCID | imagen |
openAccess | | 8-dic-2006 | A full-configuration interaction "nuclear orbital'' method to study doped 3He(N) clusters (N<=4) | Lara Castells, María Pilar de CSIC ORCID ; Delgado Barrio, Gerardo CSIC ORCID ; Villarreal, Pablo CSIC ORCID; Mitrushchenkov, Alexander O. | artículo |
openAccess | | 15-jun-2018 | Helium and argon Interactions with gold surfaces: ab initio-assisted determination of the He-Au pairwise potential and its application to accommodation coefficient determination | Liao, Meng; Grenier, Romain; To, Quy-Dong; Lara Castells, María Pilar de CSIC ORCID ; Leonard, Céline | artículo |
closedAccess | | 2-oct-2017 | Helium Droplet-Mediated Deposition and Aggregation of Nanoscale Silver Clusters on Carbon Surfaces | Fernández-Perea, Ricardo CSIC ORCID; Gómez, L. F.; Cabrillo García, Carlos CSIC ORCID; Pi, Martí; Mitrushchenkov, Alexander O.; Vilesov, Andrey F.; Lara Castells, María Pilar de CSIC ORCID | póster de congreso |
openAccess | | 19-sep-2017 | Helium droplet-mediated deposition and aggregation of nanoscale silver clusters on carbon surfaces | Fernández-Perea, Ricardo CSIC ORCID; Gómez, Luis F.; Cabrillo García, Carlos CSIC ORCID; Pi, Martí; Mitrushchenkov, Alexander O.; Vilesov, Andrey F.; Lara Castells, María Pilar de CSIC ORCID | artículo |
openAccess | | 12-sep-2012 | Helium mediated deposition on the TIO2(110) surface from first-principles | Aguirre, Néstor F. CSIC ORCID; Mateo, David; Mitrushchenkov, Alexander O.; Pi, Martí; Lara Castells, María Pilar de CSIC ORCID | comunicación de congreso |
openAccess | | 2012 | Helium mediated deposition: Modeling the He-TiO 2(110)- (1×1) interaction potential and application to the collision of a helium droplet from density functional calculations | Aguirre, Néstor F. CSIC ORCID; Mateo, David; Mitrushchenkov, Alexander O.; Pi, Martí; Lara Castells, María Pilar de CSIC ORCID | artículo |
openAccess | | 4-oct-2023 | High-level ab initio evidence of bipyramidal Cu5 clusters as fluxional Jahn-Teller molecules | Mitrushchenkov, Alexander O.; Lara Castells, María Pilar de CSIC ORCID | artículo |
openAccess | | 2013 | Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems | Aguirre, Néstor F. CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Posada, Edwin; Reyes, Andrés; Biczysko, Malgorzata; Mitrushchenkov, Alexander O.; Lara Castells, María Pilar de CSIC ORCID | artículo |