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Lara Castells, María Pilar de

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Perfil

pilar-foto_1.png picture
 
Firma en Digital.CSIC (*)
Lara Castells, María Pilar de
 
Centro o Instituto
CSIC - Instituto de Física Fundamental (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
 
Perfil en Google Scholar
 
WoS ResearcherID - Publons
 
Scopus AuthorID
 
Página web
 
Otros - ResearchGate
 
Otros identificadores (con url)
 

Publications

Results 1-20 of 85 (Search time: 0.039 seconds).

RightsPreviewIssue DateTitleAuthor(s)Type
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
2closedAccessaccesoRestringido.pdf.jpg1997A full quantum study of the vibrational predissociation mechanisms in Ar+ 3 clusterBuonomo, E.; Gianturco, Franco Antonio; Lara Castells, María Pilar de CSIC ORCID ; Miret-Artés, Salvador CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Villarreal, Pablo CSIC ORCIDartículo
3openAccessAfull0001.pdf.jpg22-Jan-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
4openAccessA nuclear spin.pdf.jpg14-Dec-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
5openAccessA Path Integral Molecular Dynamics.pdf.jpg24-Sep-2021A path integral molecular dynamics simulation of a harpoon-type redox reaction in a helium nanodropletCastillo-García, Alvaro CSIC; Hauser, Andreas W.; Lara Castells, María Pilar de CSIC ORCID ; Villarreal, Pablo CSIC ORCIDartículo
6openAccess2012A quantum chemistry approach to energies, structures, and spectroscopy of doped helium clustersPérez de Tudela, Ricardo CSIC ORCID; López Durán, David; Lara Castells, María Pilar de CSIC ORCID ; Prosmiti, Rita CSIC ORCID; Roncero, Octavio CSIC ORCID ; Delgado Barrio, Gerardo CSIC ORCID ; Gainturco, F.A.; Jellinek, J.; Villarreal, Pablo CSIC ORCIDartículo
7openAccessaccesoRestringido.pdf.jpg12-Sep-2022A subnanometric material reveals new quantum-chemical insights into surface polaronsLara Castells, María Pilar de CSIC ORCID ; Miret-Artés, Salvador CSIC ORCIDartículo
8openAccess25-Aug-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
9openAccessSM-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
10openAccessaccesoRestringido.pdf.jpg10-Dec-2018Ab initio modelling of molecular hydrogen rotation in the outside of carbon nanotubesLara Castells, María Pilar de CSIC ORCID ; Mitrushchenkov, Alexander O.artículo
11closedAccessaccesoRestringido.pdf.jpg1999Accurate abinitio prediction of the rovibrational energy levels and equilibrium geometry of carbonyl selenide (OCSe)Puzzarini, C.; Lara Castells, María Pilar de CSIC ORCID ; Tarroni, R.; Palmieri, P.; Domaison, J.artículo
12openAccess2005Adsorption 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
13closedAccessaccesoRestringido.pdf.jpg2016Adsorption of noble-Gas atoms on the TiO2(110) surface: an ab initio-assisted study with van der waals-corrected DFTTamijani, Ali A.; Salam, Akbar; Lara Castells, María Pilar de CSIC ORCID artículo
14openAccessAg5-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
15openAccessAggregation and support effects.pdf.jpg19-Oct-2022Aggregation and support effects in the oxidation of fluxional atomic metal clusters. The paradigmatic Cu5 caseGarrido-Aldea, Jaime CSIC; Lara Castells, María Pilar de CSIC ORCID artículo
16closedAccessaccesoRestringido.pdf.jpg5-Jun-2015Argon Interaction with Gold Surfaces: Ab Initio-Assisted Determination of Pair Ar–Au Potentials for Molecular Dynamics SimulationsGenier, Romain; To, Quy-Dong; Lara Castells, María Pilar de CSIC ORCID ; Leonard, Célineartículo
17closedAccessaccesoRestringido.pdf.jpg2000Blueshifts of the B ← X excitation spectra of He 79 Br 2 using a DIM-based potentialBuchachenko, Alexei A.; González-Lezana, Tomás CSIC ORCID ; Hernández, Marta I. CSIC ORCID; Lara Castells, María Pilar de CSIC ORCID ; Delgado Barrio, Gerardo CSIC ORCID ; Villarreal, Pablo CSIC ORCIDartículo
18openAccessCarbon.pdf.jpg15-Nov-2016Carbon nanotubes immersed in superfluid helium: the Impact of quantum confinement on wetting and capillary actionHauser, Andreas W.; Lara Castells, María Pilar de CSIC ORCID artículo
19openAccessCarbon vacancy-assisted.pdf.jpg15-Jun-2023Carbon vacancy-assisted stabilization of individual Cu5 clusters on graphene. Insights from ab initio molecular dynamicsCarroll, Lenard L.; Moskaleva, Lyudmila V.; Lara Castells, María Pilar de CSIC ORCID artículo
20closedAccessaccesoRestringido.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