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Browsing by Author Mitrushchenkov, Alexander O.

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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 de congreso
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
openAccessAfull0001.pdf.jpg22-Jan-2015A full-configuration-interaction nuclear orbital approach and application for doped He clustersLara Castells, María Pilar de  ; Aguirre, Néstor F. ; Delgado Barrio, Gerardo  ; Villarreal, Pablo ; Mitrushchenkov, Alexander O. artículo
openAccessSupplementary Material.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  ; Mitrushchenkov, Alexander O. 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
openAccess25-Aug-2017Ab initio confirmation of a harpoon-type electron transfer in a helium dropletLara Castells, María Pilar de  ; 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  ; 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  ; Mitrushchenkov, Alexander O. 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
openAccessAg5-induced.pdf.jpg22-Oct-2020Ag5-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
openAccess7-Jun-2015An ab initio-Motivated Scheme for van der Waals-Adsorbate-Surface Interactions: Application to Time-Resolved Simulations of Helium-Droplet-Assisted Soft Landing of Metal SpeciesLara Castells, María Pilar de  ; Aguirre, Néstor F. ; Mitrushchenkov, Alexander O. 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 de congreso
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. preprint
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 de congreso
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
openAccessCombining.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  ; Mitrushchenkov, Alexander O. ; Stoll, H.artículo
openAccessCommunication.pdf.jpg17-Oct-2014Communication: A Combined Periodic Density Functional and Incremental Wave-Function-based Approach for the Dispersion-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, Martípreprint
openAccessCommunication.pdf.jpg3-Apr-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  ; Aguirre, Néstor F. ; Stoll, Hermann; Mitrushchenkov, Alexander O. ; Mateo, David; Pi, Martíartículo
openAccessMolecular 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  ; Mitrushchenkov, Alexander O. artículo
closedAccessaccesoRestringido.pdf.jpg2-Oct-2017From Quantum Confinement in Carbon Nanotubes to a Harpoon-Type Electron Transfer in a Helium DropletLara Castells, María Pilar de  ; Hauser, Andreas W.; Mitrushchenkov, Alexander O. comunicación de congreso