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closedAccessaccesoRestringido.pdf.jpg23-oct-2014First Principles Simulations of 4He Nanodroplets at Impact with Surfaces: 4He/GrapheneLara Castells, María Pilar de CSIC ORCID comunicación de congreso
openAccessFirst-principles modelling.pdf.jpg4-ene-2022First-principles modelling of the new generation of subnanometric metal clusters: Recent case studiesLara Castells, María Pilar de CSIC ORCID artículo
closedAccessaccesoRestringido.pdf.jpg1995Fragmentation of Ar3 + clusters via vibrational predissociationLara Castells, María Pilar de CSIC ORCID ; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Miret-Artés, Salvador CSIC ORCID; Buonomo, E.; Gianturco, Franco Antonioartículo
openAccessMolecular Aggregation .pdf.jpg8-jun-2020From Molecular Aggregation to a One-Dimensional Quantum Crystal of Deuterium Inside a 1-nm Carbon NanotubeLara Castells, María Pilar de CSIC ORCID ; Mitrushchenkov, Alexander O.artículo
closedAccessaccesoRestringido.pdf.jpg2-oct-2017From Quantum Confinement in Carbon Nanotubes to a Harpoon-Type Electron Transfer in a Helium DropletLara Castells, María Pilar de CSIC ORCID ; Hauser, Andreas W.; Mitrushchenkov, Alexander O.comunicación de congreso
closedAccessaccesoRestringido.pdf.jpg9-jul-2017From Quantum Confinement in Carbon Nanotubes to Helium Droplet-Mediated Deposition of Metallic NanoparticlesLara Castells, María Pilar de CSIC ORCID comunicación de congreso
openAccessFront Cover.pdf.jpg21-sep-2023Front 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
openAccessnuclear_orbital_JChemPhys_2006.pdf.jpg8-dic-2006A 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
openAccessHelium and Argon Interactions.pdf.jpg15-jun-2018Helium and argon Interactions with gold surfaces: ab initio-assisted determination of the He-Au pairwise potential and its application to accommodation coefficient determinationLiao, Meng; Grenier, Romain; To, Quy-Dong; Lara Castells, María Pilar de CSIC ORCID ; Leonard, Célineartículo
closedAccessaccesoRestringido.pdf.jpg2-oct-2017Helium Droplet-Mediated Deposition and Aggregation of Nanoscale Silver Clusters on Carbon SurfacesFernández-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
openAccessHelium.pdf.jpg19-sep-2017Helium droplet-mediated deposition and aggregation of nanoscale silver clusters on carbon surfacesFernández-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
openAccess12-sep-2012Helium mediated deposition on the TIO2(110) surface from first-principlesAguirre, Néstor F. CSIC ORCID; Mateo, David; Mitrushchenkov, Alexander O.; Pi, Martí; Lara Castells, María Pilar de CSIC ORCID comunicación de congreso
openAccessAguirre.pdf.jpg2012Helium mediated deposition: Modeling the He-TiO 2(110)- (1×1) interaction potential and application to the collision of a helium droplet from density functional calculationsAguirre, Néstor F. CSIC ORCID; Mateo, David; Mitrushchenkov, Alexander O.; Pi, Martí; Lara Castells, María Pilar de CSIC ORCID artículo
openAccessChemPhysChem_Mitrushchenhov_LaraCastels_2023.pdf.jpg4-oct-2023High-level ab initio evidence of bipyramidal Cu5 clusters as fluxional Jahn-Teller moleculesMitrushchenkov, Alexander O.; Lara Castells, María Pilar de CSIC ORCID artículo
openAccess2013Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systemsAguirre, 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
openAccessIncreasing the optical response.pdf.jpg16-feb-2019Increasing the optical response of TiO2 and extending it into the visible region through surface activation with highly stable Cu5 clustersLara Castells, María Pilar de CSIC ORCID ; Hauser, Andreas W.; Ramallo-López, José M.; Buceta, David; Giovanetti, Lisandro J.; Lopez-Quintela, Manuel Arturo; Requejo, Félix G.artículo
openAccessmay-2022Inside Back Cover. Journal of Colloid and Interface ScienceLara Castells, María Pilar de CSIC ORCID imagen
closedAccessaccesoRestringido.pdf.jpg15-dic-2015Insights from the application of the full-configuration-interaction nuclear-orbital approach to small doped 3He, 4He and para-H2 clustersLara Castells, María Pilar de CSIC ORCID comunicación de congreso
openAccessembargo.pdf.jpg30-jun-2010Interaction of a He atom with a rutile TiO2 surface as a prototype case to include dynamical correlation in extended systemsAguirre, Néstor F. CSIC ORCID; Mitrushchenkov, Alexander O.; Lara Castells, María Pilar de CSIC ORCID póster de congreso
openAccessInversion_technique_JChemPhys_2008.pdf.jpg10-nov-2008An inversion technique for the calculation of embedding potentialsRoncero, Octavio CSIC ORCID ; Lara Castells, María Pilar de CSIC ORCID ; Villarreal, Pablo CSIC ORCID; Flores, F.; Ortega, J.; Paniagua, Miguel; Aguado, Alfredo CSIC ORCIDartículo