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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 ; Delgado Barrio, Gerardo  ; Villarreal, Pablo ; 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 ; Stoll, H.; Civalleri, B.; Causà, M.; Voloshina, E.; Mitrushchenkov, Alexander O. ; Pi, MartíPóster
closedAccessaccesoRestringido.pdf.jpg2011A finite cluster approach to an extended transition metal oxide: A wave function based studyLara Castells, María Pilar de ; 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 ; Miret-Artés, Salvador ; Delgado Barrio, Gerardo  ; Villarreal, Pablo Artículo
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 Comunicación de congreso
closedAccessaccesoRestringido.pdf.jpg3-Oct-2010A Full-Configuration Nuclear Orbital approach and application for small doped. He clustersLara Castells, María Pilar de Comunicación de congreso
openAccessembargo.pdf.jpg2003A quantum chemistry approach for the study of small doped 3He clustersLópez Durán, David; Lara Castells, María Pilar de ; Paola, C. Di.; Villarreal, Pablo ; Delgado Barrio, Gerardo  Comunicación de congreso
openAccess2012A quantum chemistry approach to energies, structures, and spectroscopy of doped helium clustersPérez de Tudela, Ricardo ; López Durán, David; Lara Castells, María Pilar de ; Prosmiti, Rita ; Roncero, Octavio ; Delgado Barrio, Gerardo  ; Gainturco, F.A.; Jellinek, J.; Villarreal, Pablo Artículo
openAccessLara.pdf.jpg2007A quantum-mechanical study of the O2 photodesorption from a reduced TiO2(110) surfaceLara Castells, María Pilar de ; Mitrushchenkov, Alexander O. ; Roncero, Octavio ; Krause, Jeffrey L.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 ; Tarroni, R.; Palmieri, P.; Domaison, J.Artículo
openAccess2005Adsorption and nonadiabatic processes in the photodesorption of molecular oxygen from the reduced TiO2(110) surfaceLara Castells, María Pilar de ; Mitrushchenkov, Alexander O. ; Roncero, Octavio ; Krause, Jeffrey L.Artículo
closedAccessaccesoRestringido.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 Artículo
openAccessLopezDuran0001.pdf.jpg19-Jun-2011Alkali dimers: a case of not solvated impurities in helium clustersLópez Durán, David; Pérez de Tudela, Ricardo ; Rodríguez-Cantano, Rocío ; González-Lezana, Tomás  ; Lara Castells, María Pilar de ; Delgado Barrio, Gerardo  ; Villarreal, Pablo Comunicación de congreso
openAccessL.D.pdf.jpg3-Sep-2012Alkali dimers: a case of not solvated impurities in helium clusters.López Durán, David; Rodríguez-Cantano, Rocío ; Pérez de Tudela, Ricardo ; Lara Castells, María Pilar de ; González-Lezana, Tomás  ; Delgado Barrio, Gerardo  ; Villarreal, Pablo ; Gianturco, Franco Antonio; Yurtsever, ErsinComunicación de congreso
closedAccessaccesoRestringido.pdf.jpg15-Jul-2010An optimized Full-Configuration >Nuclear Orbital> approach to a microscopic description of small doped He clustersLara Castells, María Pilar de Comunicación de congreso
openAccessAssessing.pdf.jpg10-Oct-2014Assessing the Performance of Dispersionless and Dispersion-Accounting Methods: He/TiO2(110)Lara Castells, María Pilar de ; Stoll, Hermann; Mitrushchenkov, Alexander O. Póster
openAccessAssessing.pdf.jpg12-Feb-2014Assessing the Performance of Dispersionless and Dispersion-accounting Methods: Helium Interaction with Cluster Models of the TiO2(110) SurfaceLara Castells, María Pilar de ; Stoll, H.; Mitrushchenkov, Alexander O. Pre-print
closedAccessaccesoRestringido.pdf.jpg2000Blueshifts of the B ← X excitation spectra of He 79 Br 2 using a DIM-based potentialBuchachenko, Alexei A.; González-Lezana, Tomás  ; Hernández, Marta I. ; Lara Castells, María Pilar de ; Delgado Barrio, Gerardo  ; Villarreal, Pablo Artículo
closedAccessaccesoRestringido.pdf.jpg1999CI techniques for spin-dependent properties: a theoretical analysis of predissociation of OH in its lowest excited stateLara Castells, María Pilar de ; Palmieri, P.; Mitrushchenkov, Alexander O. Póster
closedAccessaccesoRestringido.pdf.jpg2011Collective bosonic excitations in doped para -H2 clusters through the full-configuration-interaction nuclear orbital approachLara Castells, María Pilar de ; Mitrushchenkov, Alexander O. Artículo