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Lara Castells, María Pilar de

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Firma en Digital.CSIC (*)
Lara Castells, María Pilar de
 
Centro o Instituto
CSIC - Centro de Física Miguel A. Catalán - Instituto de Física Fundamental (CFMAC-IFF)
 
Departamento
Procesos Atómicos, Moleculares y en Superficies (PAMS). Grupo: AbinitSim Unit: Ab-Initio Simulation and Modelling of Quantum Fluids and Molecular Processes at the Nanoscale
 
Especialización
Molecular Physics, Theoretical Chemistry, and Materials Science
 
Email
Pilar.deLara.Castells@csic.es
 
ORCID
 
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Otros identificadores (con url)
 

Publications

Refined By:
Autor:  Mitrushchenkov, Alexander O.

Resultados 1-20 de 35.

DerechosPreviewFecha Public.TítuloAutor(es)Tipo
1closedAccessaccesoRestringido.pdf.jpg2011A finite cluster approach to an extended transition metal oxide: A wave function based studyLara Castells, María Pilar de CSIC ORCID ; Mitrushchenkov, Alexander O.artículo
2openAccessAfull0001.pdf.jpg22-ene-2015A full-configuration-interaction nuclear orbital approach and application for doped He clustersLara Castells, María Pilar de CSIC ORCID ; Aguirre, Néstor F. CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Villarreal, Pablo CSIC ORCID; Mitrushchenkov, Alexander O.artículo
3openAccessA nuclear spin.pdf.jpg14-dic-2020A nuclear spin and spatial symmetry-adapted full quantum method for light particles inside carbon nanotubes: clusters of 3He, 4He, and para-H2Lara Castells, María Pilar de CSIC ORCID ; Mitrushchenkov, Alexander O.artículo
4openAccess25-ago-2017Ab initio confirmation of a harpoon-type electron transfer in a helium dropletLara Castells, María Pilar de CSIC ORCID ; Hauser, Andreas W.; Mitrushchenkov, Alexander O.artículo
5openAccessSM-nano-2018.pdf.jpg27-jun-2018Ab initio design of light absorption through silver atomic cluster decoration of TiO2Lara Castells, María Pilar de CSIC ORCID ; Cabrillo García, Carlos CSIC ORCID; Micha, D.A.; Mitrushchenkov, Alexander O.; Vazhappilly, T.artículo
6openAccessaccesoRestringido.pdf.jpg10-dic-2018Ab initio modelling of molecular hydrogen rotation in the outside of carbon nanotubesLara Castells, María Pilar de CSIC ORCID ; Mitrushchenkov, Alexander O.artículo
7openAccess2005Adsorption and nonadiabatic processes in the photodesorption of molecular oxygen from the reduced TiO2(110) surfaceLara Castells, María Pilar de CSIC ORCID ; Mitrushchenkov, Alexander O.; Roncero, Octavio CSIC ORCID ; Krause, Jeffrey L.artículo
8openAccessAg5-induced.pdf.jpg22-oct-2020Ag5-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
9closedAccessaccesoRestringido.pdf.jpg2011Collective bosonic excitations in doped para -H2 clusters through the full-configuration-interaction nuclear orbital approachLara Castells, María Pilar de CSIC ORCID ; Mitrushchenkov, Alexander O.artículo
10openAccessCombining.pdf.jpg5-may-2015Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/grapheneLara Castells, María Pilar de CSIC ORCID ; Mitrushchenkov, Alexander O.; Stoll, H.artículo
11openAccessCommunication.pdf.jpg3-abr-2015Communication: 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, Martíartículo
12openAccessMolecular 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
13openAccessnuclear_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
14openAccessHelium.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
15openAccessAguirre.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
16openAccessChemPhysChem_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
17openAccess2013Including 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
18closedAccessaccesoRestringido.pdf.jpg2011Microscopic description of small doped 3He clusters through the full-configuration-interaction nuclear orbital approach: The ( 3He)N-Br2(X) case revisitedLara Castells, María Pilar de CSIC ORCID ; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Mitrushchenkov, Alexander O.artículo
19openAccessMini Review Quantum Confinement.pdf.jpg8-dic-2021Mini Review: Quantum Confinement of Atomic and Molecular Clusters in Carbon NanotubesLara Castells, María Pilar de CSIC ORCID ; Mitrushchenkov, Alexander O.artículo
20openAccessNonadiabatic Effects.pdf.jpg11-oct-2021Nonadiabatic Effects in the Molecular Oxidation of Subnanometric Cu5 ClustersMitrushchenkov, Alexander O.; Zanchet, Alexandre CSIC ORCID; Hauser, Andreas W.; Lara Castells, María Pilar de CSIC ORCID artículo