English   español  

Browsing by Author Valdés, Álvaro

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 1 to 20 of 50  next >
RightsPreviewIssue DateTitleAuthor(s)Type
openAccessASystematic Protocol.pdf.jpg30-Mar-2018A systematic protocol for benchmarking guest–host interactions by first‐principles computations: capturing CO2 in clathrate hydratesArismendi-Arrieta, D.J. ; Valdés, Álvaro ; Prosmiti, Rita artículo
closedAccessaccesoRestringido.pdf.jpg2012A theoretical characterization of multiple isomers of the He 2I 2 complexValdés, Álvaro ; Barragán, Patricia ; Pérez de Tudela, Ricardo ; Delgado Tellez, Laura; Medina, J. S. artículo
openAccessGetPDFServlet.pdf.jpg5-Jan-2005Ab initio calculations, potential representation and vibrational dynamics of He2Br2 van der Waals complexValdés, Álvaro ; Prosmiti, Rita ; Villarreal, Pablo ; Delgado Barrio, Gerardo  artículo
openAccessDelgado.pdf.jpg2011Ab initio characterization of the Ne-I2 van der Waals complex: Intermolecular potentials and vibrational bound statesDelgado Tellez, Laura; Valdés, Álvaro ; Prosmiti, Rita ; Villarreal, Pablo ; Delgado Barrio, Gerardo  artículo
closedAccessaccesoRestringido.pdf.jpg5-Jul-2011Ab initio Cheracterization of NeI2 vdW complexDelgado Téllez, Laura; Prosmiti, Rita ; Valdés, Álvaro ; Villarreal, Pablo ; Delgado Barrio, Gerardo  póster de congreso
openAccessHeI2_complex_JChemPhys_2007.pdf.jpg22-May-2007Ab initio potential energy surface and spectrum of the B(3Π) state of the HeI2 complexValdés, Álvaro ; Prosmiti, Rita ; Villarreal, Pablo ; Delgado Barrio, Gerardo  ; Werner, Hans-Joachimartículo
openAccessAb_initio_JChemPhys_2007.pdf.jpg29-Jun-2007Ab initio vibrational predissociation dynamics of He-I2(B) complexValdés, Álvaro ; Prosmiti, Rita ; Villarreal, Pablo ; Delgado Barrio, Gerardo  ; Lemoine, Didier; Lepetit, Brunoartículo
closedAccessaccesoRestringido.pdf.jpg2007Additive intermolecular potentials from ab initio calculations: Trends in Rg2-dihalogen van der Waals trimersDiez-Pardos, Carmen; Valdés, Álvaro ; Prosmiti, Rita ; Villarreal, Pablo ; Delgado Barrio, Gerardo  artículo
closedAccessaccesoRestringido.pdf.jpg2012An ab initio study of the e 3Π g state of the iodine moleculeKalemos, Apostolos; Valdés, Álvaro ; Prosmiti, Rita artículo
openAccessAssessment of the performance.pdf.jpg11-Jun-2019Assessment of the performance of density functionals to describe CO2@sI hydrate clathrate: guest-lattice effectsCabrera-Ramírez, Adriana; Arismendi-Arrieta, D.J. ; Valdés, Álvaro ; Prosmiti, Rita comunicación de congreso
openAccessConfining.pdf.jpg2015Confining CO2 inside the nanocavities of the sI clathrate: a quantum dynamics studyProsmiti, Rita ; Arismendi-Arrieta, D.J. ; Valdés, Álvaro artículo
openAccessConfining.pdf.jpg22-Jul-2015Confining CO2 inside the nanocavities of the sI clathrate: a quantum dynamics studyProsmiti, Rita ; Valdés, Álvaro ; Arismendi-Arrieta, D.J. póster de congreso
openAccessDensity-functional.pdf.jpg2017Density-functional approximations on CO2@sI clathrate hydrate interactionsArismendi-Arrieta, D.J. ; Valdés, Álvaro ; Prosmiti, Rita artículo
closedAccess28-Apr-2007Dynamics and potential energy surfaces for small to medium size He(n)-dihalogen clustersDelgado Barrio, Gerardo  ; Valdés, Álvaro ; López Durán, David; Lara Castells, María Pilar de ; Prosmiti, Rita ; Villarreal, Pablo comunicación de congreso
closedAccessaccesoRestringido.pdf.jpg2013Effect of transition metal dopants on initial mass transport in the dehydrogenation of NaAlH4: Density functional theory studyMarashdeh, Ali; Versluis Jan-Willem I.; Valdés, Álvaro ; Olsen, Roar A.; Lovvik, Ole Martin; Kroes, Geert-Janartículo
closedAccessaccesoRestringido.pdf.jpg28-May-2014Energetics and solvation structure of a dihalogen dopant (I2) in 4He clustersPérez de Tudela, Ricardo ; Barragán, Patricia ; Valdés, Álvaro ; Prosmiti, Rita artículo
closedAccessaccesoRestringido.pdf.jpg2014First-principles simulations of vibrational states and spectra for H 5 + and D5 + clusters using multiconfiguration time-dependent Hartree approachValdés, Álvaro ; Prosmiti, Rita artículo
openAccessValdes.pdf.jpg2011Full-dimensional multi configuration time dependent Hartree calculations of the ground and vibrationally excited states of He2,3Br2 clustersValdés, Álvaro ; Prosmiti, Rita ; Villarreal, Pablo ; Delgado Barrio, Gerardo  artículo
openAccessFully Coupled.pdf.jpg11-Jun-2019Fully Coupled Quantum Treatment of a Water Molecule inside a Fullerene C60Valdés, Álvaro ; Carrillo-Bohórquez, Orlando; Prosmiti, Rita comunicación de congreso
openAccessA Fully Coupled Quantum.pdf.jpg12-Nov-2018Fully Coupled Quantum Treatment of Nanoconfined Systems: A Water Molecule inside a Fullerene C60Valdés, Álvaro ; Carrillo-Bohórquez, Orlando; Prosmiti, Rita artículo