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Browsing by Author Aguado, Alfredo

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openAccessA comparative.pdf.jpg16-Apr-2015A comparative study of the Au + H2, Au+ + H2, and Au− + H2 systems: Potential energy surfaces and dynamics of reactive collisionsDorta-Urra, A. CSIC; Zanchet, Alexandre CSIC ORCID; Roncero, Octavio CSIC ORCID ; Aguado, Alfredo CSIC ORCIDartículo
openAccessA Ring Polymer.pdf.jpg10-Apr-2018A Ring Polymer Molecular Dynamics Approach to Study the Transition between Statistical and Direct Mechanisms in the H2 + H3 + → H3 + + H2 ReactionSuleimanov, Yury V.; Aguado, Alfredo CSIC ORCID; Gómez Carrasco, Susana CSIC ORCID CVN; Roncero, Octavio CSIC ORCID artículo
openAccessAdding0001.pdf.jpg11-Sep-2016Adding exchange and multiple splitting terms to correct the long range in the H3 + potential surfaceSanz-Sanz, Cristina CSIC ORCID; Aguado, Alfredo CSIC ORCID; Roncero, Octavio CSIC ORCID póster de congreso
openAccessDorta.pdf.jpg2011Communication: Theoretical exploration of AuH2, D2, and HD reactive collisionsDorta-Urra, A. CSIC; Zanchet, Alexandre CSIC ORCID; Roncero, Octavio CSIC ORCID ; Aguado, Alfredo CSIC ORCID; Armentrout, P.B.artículo
openAccessCoupled_diabatic_JChemPhys_2006.pdf.jpg26-Oct-2006Coupled diabatic potential energy surfaces for studying the nonadiabatic dynamics at conical intersections in angular resolved photodetachment simulations of OHF- --> OHF+e-Gómez Carrasco, Susana CSIC ORCID CVN; Aguado, Alfredo CSIC ORCID; Paniagua, Miguel; Roncero, Octavio CSIC ORCID artículo
closedAccessaccesoRestringido.pdf.jpg6-Feb-2015Density-difference-driven optimized embedding potential method to study the spectroscopy of Br2 in water clustersRoncero, Octavio CSIC ORCID ; Aguado, Alfredo CSIC ORCID; Batista-Romero, F.A.; Bernal-Uruchurtu, M.I.; Hernández-Lamoneda, Ramónartículo
openAccessJCP131-09.pdf.jpgDec-2009A density-division embedding potential inversion techniqueRoncero, Octavio CSIC ORCID ; Zanchet, Alexandre CSIC ORCID; Villarreal, Pablo CSIC ORCID; Aguado, Alfredo CSIC ORCIDartículo
openAccessDepolarizing.pdf.jpg29-Apr-2014Depolarizing collisions with hydrogen: Neutral and singly ionized alkaline earthsManso Sáinz, Rafael; Roncero, Octavio CSIC ORCID ; Sanz-Sanz, Cristina CSIC ORCID; Aguado, Alfredo CSIC ORCID; Asensio Ramos, Andrés; Trujillo Bueno, J.preprint
closedAccessAug-2009Differential cross sections and product rotational polarization in A + BC reactions using wave packet methods: H+ D2 and Li + HF examplesZanchet, Alexandre CSIC ORCID; Roncero, Octavio CSIC ORCID ; González-Lezana, Tomás CSIC ORCID ; Rodríguez-López, A.; Aguado, Alfredo CSIC ORCID; Sanz, Cristina; Gómez Carrasco, Susana CSIC ORCID CVNartículo
openAccessDirect_versus_resonances_JChemPhys_2004.pdf.jpg8-Sep-2004Direct versus resonances mediated F+OH collisions on a new 3A'' potential energy surfaceGómez Carrasco, Susana CSIC ORCID CVN; González-Sánchez, Lola; Aguado, Alfredo CSIC ORCID; Roncero, Octavio CSIC ORCID ; Alvariño, José M.; Hernández, M. Luz; Paniagua, Miguelartículo
openAccess2012Dynamically biased statistical model for the ortho/para conversion in the H 2+H 3 + → H 3 + + H 2 reactionGómez Carrasco, Susana CSIC ORCID CVN; González-Sánchez, Lola; Aguado, Alfredo CSIC ORCID; Sanz-Sanz, Cristina CSIC ORCID; Zanchet, Alexandre CSIC ORCID; Roncero, Octavio CSIC ORCID artículo
closedAccessaccesoRestringido.pdf.jpg2004Dynamics and kinetics of the F + OH reaction on the ground triplet potential energy surfaceGómez Carrasco, Susana CSIC ORCID CVN; González-Sánchez, Lola; Aguado, Alfredo CSIC ORCID; Paniagua, Miguel; Roncero, Octavio CSIC ORCID ; Hernández, M. Luz; Alvariño, José M.artículo
openAccessElectron.pdf.jpg8-Jul-2014Electron transport signature of H2 dissociation on atomic gold wiresZanchet, Alexandre CSIC ORCID; Roncero, Octavio CSIC ORCID ; Dorta-Urra, A. CSIC; Aguado, Alfredo CSIC ORCID; Martínez, José I. CSIC ORCID; Flores, Fernando; Lorente, Nicolás CSICartículo
openAccessFOH_JChemPhys_2005.pdf.jpg22-Sep-2005F+OH reactive collisions on new excited 3A'' and 3A' potential-energy surfacesGómez Carrasco, Susana CSIC ORCID CVN; Roncero, Octavio CSIC ORCID ; González-Sánchez, Lola; Hernández, M. Luz; Alvariño, José M.; Paniagua, Miguel; Aguado, Alfredo CSIC ORCIDartículo
openAccessFull dimensional.pdf.jpg8-Sep-2017Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reactionZanchet, Alexandre CSIC ORCID; Mazo, Pablo del; Aguado, Alfredo CSIC ORCID; Roncero, Octavio CSIC ORCID ; Jiménez, Elena; Canosa, A.; Agúndez, Marcelino CSIC ORCID; Cernicharo, José CSIC ORCIDartículo
openAccessSanz-Sanz.pdf.jpg2013Full dimensional potential energy surface for the ground state of H 4 + system based on triatomic-in-molecules formalismSanz-Sanz, Cristina CSIC ORCID; Roncero, Octavio CSIC ORCID ; Paniagua, Miguel; Aguado, Alfredo CSIC ORCIDartículo
openAccessAguado.pdf.jpg2000Global potential energy surfaces for the H+ 3 system. Analytical representation of the adiabatic ground-state 11A′ potentialAguado, Alfredo CSIC ORCID; Roncero, Octavio CSIC ORCID ; Tablero, César; Sanz, Cristina; Paniagua, Miguelartículo
openAccessSanz.pdf.jpg2011Infrared spectrum of H5 + and D5 +: The simplest shared-proton modelSanz-Sanz, Cristina CSIC ORCID; Roncero, Octavio CSIC ORCID ; Valdés, Álvaro CSIC ORCID; Prosmiti, Rita CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Villarreal, Pablo CSIC ORCID; Barragán, Patricia CSIC ORCID; Aguado, Alfredo CSIC ORCIDartículo
openAccessInversion_technique_JChemPhys_2008.pdf.jpg10-Nov-2008An inversion technique for the calculation of embedding potentialsRoncero, Octavio CSIC ORCID ; Lara Castells, María Pilar de CSIC ORCID ; Villarreal, Pablo CSIC ORCID; Flores, F.; Ortega, J.; Paniagua, Miguel; Aguado, Alfredo CSIC ORCIDartículo
openAccessIonization.pdf.jpg29-Sep-2016Ionization fraction and the enhanced sulfur chemistry in Barnard 1Fuente, A.; Cernicharo, José CSIC ORCID; Roueff, E.; Gerin, M.; Pety, J.; Marcelino, Nuria CSIC ORCID; Bachiller, R.; Lefloch, Bertrand; Roncero, Octavio CSIC ORCID ; Aguado, Alfredo CSIC ORCIDartículo