Lara Castells, María Pilar de

	Rights	Preview	Issue Date	Title	Author(s)	Type
1	closedAccess		2011	A finite cluster approach to an extended transition metal oxide: A wave function based study	Lara Castells, María Pilar de  ; Mitrushchenkov, Alexander O.	artículo
2	closedAccess		1997	A full quantum study of the vibrational predissociation mechanisms in Ar+ 3 cluster	Buonomo, E.; Gianturco, Franco Antonio; Lara Castells, María Pilar de  ; Miret-Artés, Salvador ; Delgado Barrio, Gerardo  ; Villarreal, Pablo	artículo
3	openAccess		22-Jan-2015	A full-configuration-interaction nuclear orbital approach and application for doped He clusters	Lara Castells, María Pilar de  ; Aguirre, Néstor F. ; Delgado Barrio, Gerardo  ; Villarreal, Pablo ; Mitrushchenkov, Alexander O.	artículo
4	openAccess		12-Dec-2020	A nuclear spin and spatial symmetry-adapted full quantum method for light particles inside carbon nanotubes: clusters of 3He, 4He, and para-H2	Lara Castells, María Pilar de  ; Mitrushchenkov, Alexander O.	artículo
5	openAccess		2012	A quantum chemistry approach to energies, structures, and spectroscopy of doped helium clusters	Pérez 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
6	openAccess		25-Aug-2017	Ab initio confirmation of a harpoon-type electron transfer in a helium droplet	Lara Castells, María Pilar de  ; Hauser, Andreas W.; Mitrushchenkov, Alexander O.	artículo
7	openAccess		27-Jun-2018	Ab initio design of light absorption through silver atomic cluster decoration of TiO2	Lara Castells, María Pilar de  ; Cabrillo, Carlos; Micha, D.A.; Mitrushchenkov, Alexander O. ; Vazhappilly, T.	artículo
8	openAccess		10-Dec-2018	Ab initio modelling of molecular hydrogen rotation in the outside of carbon nanotubes	Lara Castells, María Pilar de  ; Mitrushchenkov, Alexander O.	artículo
9	closedAccess		1999	Accurate 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
10	openAccess		2005	Adsorption and nonadiabatic processes in the photodesorption of molecular oxygen from the reduced TiO2(110) surface	Lara Castells, María Pilar de  ; Mitrushchenkov, Alexander O. ; Roncero, Octavio ; Krause, Jeffrey L.	artículo
11	closedAccess		2016	Adsorption of noble-Gas atoms on the TiO2(110) surface: an ab initio-assisted study with van der waals-corrected DFT	Tamijani, Ali A.; Salam, Akbar; Lara Castells, María Pilar de	artículo
12	openAccess		22-Oct-2020	Ag5-induced stabilization of multiple surface polarons on perfect and reduced TiO2 rutile (110)	López-Caballero, Patricia; Miret-Artés, Salvador ; Mitrushchenkov, Alexander O. ; Lara Castells, María Pilar de	artículo
13	closedAccess		5-Jun-2015	Argon Interaction with Gold Surfaces: Ab Initio-Assisted Determination of Pair Ar–Au Potentials for Molecular Dynamics Simulations	Genier, Romain; To, Quy-Dong; Lara Castells, María Pilar de  ; Leonard, Céline	artículo
14	closedAccess		2000	Blueshifts of the B ← X excitation spectra of He 79 Br 2 using a DIM-based potential	Buchachenko, Alexei A.; González-Lezana, Tomás  ; Hernández, Marta I. ; Lara Castells, María Pilar de  ; Delgado Barrio, Gerardo  ; Villarreal, Pablo	artículo
15	openAccess		15-Nov-2016	Carbon nanotubes immersed in superfluid helium: the Impact of quantum confinement on wetting and capillary action	Hauser, Andreas W.; Lara Castells, María Pilar de	artículo
16	closedAccess		2011	Collective bosonic excitations in doped para -H2 clusters through the full-configuration-interaction nuclear orbital approach	Lara Castells, María Pilar de  ; Mitrushchenkov, Alexander O.	artículo
17	closedAccess		1997	Collisional heating in ionic argon clusters: The Ar + Ar2 + case	Buonomo, E.; Gianturco, Franco Antonio; Lara Castells, María Pilar de  ; Delgado Barrio, Gerardo  ; Miret-Artés, Salvador ; Villarreal, Pablo	artículo
18	openAccess		5-May-2015	Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene	Lara Castells, María Pilar de  ; Mitrushchenkov, Alexander O. ; Stoll, H.	artículo
19	openAccess		3-Apr-2015	Communication: 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  ; Aguirre, Néstor F. ; Stoll, Hermann; Mitrushchenkov, Alexander O. ; Mateo, David; Pi, Martí	artículo
20	openAccess		8-Dec-2001	Complete basis set extrapolation limit for electronic structure calculations: Energetic and nonenergetic properties of HeBr and HeBr2 Van Der Waals dimers	Lara Castells, María Pilar de  ; Krems, R.V.; Buchachenko, Alexei A.; Delgado Barrio, Gerardo  ; Villarreal, Pablo	artículo