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closedAccessembargo.pdf.jpg2009(4He)N-Cs2(2¿), N=2 up to 12, clusters: a Hartree-like approachLópez Durán, David; Lara Castells, María Pilar de CSIC ORCID ; Delgado Barrio, Gerardo CSIC ORCID ; Villarreal, Pablo CSIC ORCID; Coccia, E.; Gianturco, Franco Antonio; Yurtsever, Ersincomunicación de congreso
openAccessCombined.pdf.jpg10-Oct-2014A Combined Periodic Density Functional and Incremental Wave-Function-Based Approach for the Dipersion-Accounting Time-Resolved Dynamics of 4He Nanodroplets on Surfaces: 4He/GrapheneLara Castells, María Pilar de CSIC ORCID ; Stoll, H.; Civalleri, B.; Causà, M.; Voloshina, E.; Mitrushchenkov, Alexander O.; Pi, Martípóster de congreso
openAccessA few illustrative results.pdf.jpg27-Feb-2019A few illustrative results from WG3 activities: molecules under confinementLara Castells, María Pilar de CSIC ORCID comunicación de congreso
closedAccessaccesoRestringido.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
closedAccessaccesoRestringido.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
closedAccessaccesoRestringido.pdf.jpg14-Jul-2014A full-configuration interaction nuclear-orbital approach to small doped 3He clusters and comparison with 4He and para-H2 counterpartsLara Castells, María Pilar de CSIC ORCID comunicación de congreso
closedAccessaccesoRestringido.pdf.jpg3-Oct-2010A Full-Configuration Nuclear Orbital approach and application for small doped. He clustersLara Castells, María Pilar de CSIC ORCID comunicación de congreso
openAccessAfull0001.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
openAccessA 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
openAccessA 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; Hauser, Andreas W.; Lara Castells, María Pilar de CSIC ORCID ; Villarreal, Pablo CSIC ORCIDartículo
openAccessembargo.pdf.jpg2003A quantum chemistry approach for the study of small doped 3He clustersLópez Durán, David; Lara Castells, María Pilar de CSIC ORCID ; Paola, C. Di.; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID comunicación de congreso
openAccess2012A 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
openAccessLara.pdf.jpg2007A quantum-mechanical study of the O2 photodesorption from a reduced TiO2(110) surfaceLara Castells, María Pilar de CSIC ORCID ; Mitrushchenkov, Alexander O.; Roncero, Octavio CSIC ORCID ; Krause, Jeffrey L.comunicación de congreso
openAccess25-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
openAccessSM-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, Carlos; Micha, D.A.; Mitrushchenkov, Alexander O.; Vazhappilly, T.artículo
openAccessaccesoRestringido.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
openAccessAb-initio-assisted0001.pdf.jpg11-Sep-2016Ab-initio assisted modelling of the soft, 4He droplet-mediated, deposition of metallic nanoparticleLara Castells, María Pilar de CSIC ORCID comunicación de congreso
openAccessAb-initio modelling.pdf.jpg19-Apr-2018Ab-initio modelling of molecular motion under confinementLara Castells, María Pilar de CSIC ORCID comunicación de congreso
openAccess6-Jun-2017Ab-initio-Driven Atomistic Simulations of the Deposition and Aggregation of Nanoscale Metal Particles on Carbon-Based Surfaces at Room TemperatureFernández-Perea, Ricardo CSIC ORCID; Gómez, Luis F.; Pi, Martí; Cabrillo García, Carlos CSIC ORCID; Vilesov, Andrey F.; Lara Castells, María Pilar de CSIC ORCID comunicación de congreso
closedAccessaccesoRestringido.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