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Browsing by Author Aguirre, Néstor F.

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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
closedAccessaccesoRestringido.pdf.jpg14-Dec-2012Agregados de Helio: espectroscopía y su interacción con la superficie de TiO2 (110)Aguirre, Néstor F. tesis doctoral
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
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
openAccess12-Sep-2012Helium mediated deposition on the TIO2(110) surface from first-principlesAguirre, Néstor F. ; Mateo, David; Mitrushchenkov, Alexander O. ; Pi, Martí; Lara Castells, María Pilar de  comunicación de congreso
openAccessAguirre.pdf.jpg2012Helium mediated deposition: Modeling the He-TiO 2(110)- (1×1) interaction potential and application to the collision of a helium droplet from density functional calculationsAguirre, Néstor F. ; Mateo, David; Mitrushchenkov, Alexander O. ; Pi, Martí; Lara Castells, María Pilar de  artículo
openAccess2013Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systemsAguirre, Néstor F. ; Villarreal, Pablo ; Delgado Barrio, Gerardo  ; Posada, Edwin; Reyes, Andrés; Biczysko, Malgorzata; Mitrushchenkov, Alexander O. ; Lara Castells, María Pilar de  artículo
openAccessembargo.pdf.jpg30-Jun-2010Interaction of a He atom with a rutile TiO2 surface as a prototype case to include dynamical correlation in extended systemsAguirre, Néstor F. ; Mitrushchenkov, Alexander O. ; Lara Castells, María Pilar de  póster de congreso
closedAccessaccesoRestringido.pdf.jpg5-Jan-2014LOWDIN: The any particle molecular orbital codeFlores-Moreno, Roberto; Posada, Edwin; Moncada, Félix; Romero, Jonathan; Charry, Jorge; Díaz-Tinoco, Manuel; González, Sergio A.; Aguirre, Néstor F. ; Reyes, Andrésartículo
openAccessFAMA.pdf.jpgFeb-2010Molecular photoreactivity on metal-oxide surfaces from first-principles: photocathalysis and photovoltaicsLara Castells, María Pilar de  ; Aguirre, Néstor F. ; López Durán, David; Ortega Mateo, José; Mitrushchenkov, Alexander O. libro
closedAccessaccesoRestringido.pdf.jpg2012Physisorption of helium on a TiO2(110) surface: Periodic and finite cluster approachLara Castells, María Pilar de  ; Aguirre, Néstor F. ; Mitrushchenkov, Alexander O. artículo
openAccess19-Jun-2011Physisorption of helium on a TiO2(110) surface: periodic and finite clusters approachesAguirre, Néstor F. ; Mateo, D.; Pi, Martí; Mitrushchenkov, Alexander O. ; Lara Castells, María Pilar de  póster de congreso
openAccessembargo.pdf.jpg16-Nov-2011Physisorption of helium on a TiO2(110) surface: periodic and finite clusters approachesAguirre, Néstor F. ; Mateo, D.; Pi, Martí; Mitrushchenkov, Alexander O. ; Lara Castells, María Pilar de  póster de congreso
closedAccessaccesoRestringido.pdf.jpg10-Sep-2014Potential energy surface and bound states of the (X4Σ)KRb-K complexLópez Durán, David; Aguirre, Néstor F. ; Delgado Barrio, Gerardo  ; Villarreal, Pablo ; Gianturco, Franco A.; Lara Castells, María Pilar de  artículo
openAccess41528_1_art_file_251258_l0vxjn.pdf.jpg28-Apr-2010Quantum solvent states and ro-vibrational spectra of small dopedLara Castells, María Pilar de  ; Aguirre, Néstor F. ; Villarreal, Pablo ; Delgado Barrio, Gerardo  preprint
openAccessJCPSA613219194313_1.pdf.jpg21-May-2010Quantum solvent states and rovibrational spectra of small doped 3He clusters through the full-configuration-interaction nuclear orbital approach: The „ (3He)N–Cl2„(X) case (N<4)Lara Castells, María Pilar de  ; Aguirre, Néstor F. ; Villarreal, Pablo ; Delgado Barrio, Gerardo  ; Mitrushchenkov, Alexander O. artículo
closedAccessaccesoRestringido.pdf.jpg2013Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problemAguirre, Néstor F. ; Villarreal, Pablo ; Delgado Barrio, Gerardo  ; Mitrushchenkov, Alexander O. ; Lara Castells, María Pilar de  artículo
openAccessembargo.pdf.jpg16-Nov-2011The APMO-MOLPRO interface: Highly correlated electronic structure calculations with the inclusion of quantum nuclear effects at Hartree Fock levelAguirre, Néstor F. ; Posada, E.F.; Reyes, A.; Delgado Barrio, Gerardo  ; Villarreal, Pablo ; Lara Castells, María Pilar de  póster de congreso
openAccess3-Oct-2011The APMO-MOLPRO interface: Highly correlated electronic structure calculations with the inclusion of quantum nuclear effects at Hartree-Fock levelAguirre, Néstor F. ; Posada, E.F.; Reyes, A.; Villarreal, Pablo ; Delgado Barrio, Gerardo  ; Lara Castells, María Pilar de  póster de congreso
openAccessembargo.pdf.jpg19-Jun-2011The APMO-MOLPRO interface: Highly correlated electronic structure calculations with the inclusion of quantum nuclear effects at Hartree-Fock levelAguirre, Néstor F. ; Posada, E.F.; Reyes, A.; Villarreal, Pablo ; Delgado Barrio, Gerardo  ; Lara Castells, María Pilar de  póster de congreso