1. DIGITAL.CSIC

Roncero, Octavio

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citations (12).jfif picture
 
Firma en Digital.CSIC (*)
Roncero, Octavio
 
Otras firmas
Roncero, Octavio
 
Centro o Instituto
CSIC - Centro de Física Miguel A. Catalán - Instituto de Física Fundamental (CFMAC-IFF)
 
Especialización
My scientific interest focuss on quantum molecular dynamics, for the description of collisional as well as photoinitiated processes, involving reactivity and non adiabatic transitions. To this aim I have developed methods and codes for studying quantum dynamics (such as wave packets, time independent close coupling methods, bound states, etc), and for the obtaining of potential energy surfaces (adiabatic surface fitting, diabatization techniques to get coupled diabatic electronic states, embedding techniques,etc).
 
Email
oroncero@imaff.cfmac.csic.es
 
ORCID
 
Perfil en Google Scholar
 
WoS ResearcherID - Publons
 
Scopus AuthorID
 
Otros - ResearchGate
 
Otros identificadores (con url)
 

Publications

Resultados 1-20 de 155.

DerechosPreviewFecha Public.TítuloAutor(es)Tipo
1closedAccessaccesoRestringido.pdf.jpg2002A combined classical/quantum study of the photodissociation dynamics of NeBr2(B) near the Br2(B) dissociation limitProsmiti, Rita CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Roncero, Octavio CSIC ORCID artículo
2openAccessA comparative.pdf.jpg16-abr-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
3openAccess2012A quantum chemistry approach to energies, structures, and spectroscopy of doped helium clustersPérez de Tudela, Ricardo CSIC ORCID; López Durán, David; Lara Castells, María Pilar de CSIC ORCID ; Prosmiti, Rita CSIC ORCID; Roncero, Octavio CSIC ORCID ; Delgado Barrio, Gerardo CSIC ORCID ; Gainturco, F.A.; Jellinek, J.; Villarreal, Pablo CSIC ORCIDartículo
4openAccessA Ring Polymer.pdf.jpg10-abr-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
5closedAccessaccesoRestringido.pdf.jpg2012A theoretical study on electronic predissociation in the NeBr 2 van der Waals moleculeHernández-Lamoneda, Ramón; Sanz-Sanz, Cristina CSIC ORCID; Roncero, Octavio CSIC ORCID ; Pio, Jordán M.; Taylor, Molly A.; Janda, Kenneth C.artículo
6openAccessJCP.pdf.jpg1996A three-dimensional wave packet study of Ar⋯I2(B)→Ar + I + I electronic predissociationRoncero, Octavio CSIC ORCID ; Halberstadt, Nadine; Beswick J. Albertoartículo
7openAccessVillarreal.pdf.jpg1991A wave packet Golden Rule treatment of vibrational predissociationVillarreal, Pablo CSIC ORCID; Miret-Artés, Salvador CSIC ORCID; Roncero, Octavio CSIC ORCID ; Delgado Barrio, Gerardo CSIC ORCID ; Beswick J. Alberto; Halberstadt, Nadine; Coalson, R.D.artículo
8closedAccessaccesoRestringido.pdf.jpg1994A wave packet study of Ar...I2(B)→Ar+I+I electronic predissociationRoncero, Octavio CSIC ORCID ; Halberstadt, Nadine; Beswick J. Albertoartículo
9openAccessPotential_energy_surface_JChemPhys_2005.pdf.jpg23-may-2005Ab initio potential-energy surface for the reaction Ca+HCl --> CaCl+HVerbockhaven, Gilles; Sanz, Cristina; Groenenboom, Gerrit C.; Roncero, Octavio CSIC ORCID ; Avoird, Ad van derartículo
10openAccessBulut.pdf.jpg2011Accurate time dependent wave packet calculations for the N+ OH reactionBulut, Niyazi; Roncero, Octavio CSIC ORCID ; Jorfi, Mohamed; Honvault, Pascalartículo
11closedAccessaccesoRestringido.pdf.jpg30-mar-2015Accurate time-dependent wave packet calculations for the O(+) + H2 → OH(+) + H ion-molecule reactionBulut, N.; Castillo, J.F.; Jambrina, P.G.; Kłos, Jacek; Roncero, Octavio CSIC ORCID ; Aoiz, F. Javier CSIC ORCID; Bañares, Luis CSIC ORCIDartículo
12closedAccessaccesoRestringido.pdf.jpg2012Accurate time-dependent wave packet study of the H+ + LiH reaction at early universe conditionAslan, E.; Bulut, Niyazi; Castillo, J.F.; Bañares, Luis CSIC ORCID; Aoiz, F. Javier CSIC ORCID; Roncero, Octavio CSIC ORCID artículo
13closedAccessembargo.pdf.jpg2012Accurate Time-Dependent Wave Packet Study of the Li + H2+ Reaction and Its Isotopic VariantsAslan, E.; Bulut, Niyazi; Castillo, J.F.; Bañares, Luis CSIC ORCID; Roncero, Octavio CSIC ORCID ; Aoiz, F. Javier CSIC ORCIDartículo
14openAccess2005Adsorption and nonadiabatic processes in the photodesorption of molecular oxygen from the reduced TiO2(110) surfaceLara Castells, María Pilar de CSIC ORCID ; Mitrushchenkov, Alexander O.; Roncero, Octavio CSIC ORCID ; Krause, Jeffrey L.artículo
15openAccessAn accurate study.pdf.jpg26-abr-2012An accurate study of the dynamics of the C+OH reaction on the second excited 1^4 A'' potential energy surfaceZanchet, Alexandre CSIC ORCID; González-Lezana, Tomás CSIC ORCID ; Roncero, Octavio CSIC ORCID ; Jorfi, Mohamed; Honvault, Pascal; Hankel, M.artículo
16closedAccessaccesoRestringido.pdf.jpg2013Angular momentum polarization of the molecules in the Li + HF reactionKrasil'Nikov, M.B.; Vasyutinskii, O.S.; Roncero, Octavio CSIC ORCID artículo
17closedAccessaccesoRestringido.pdf.jpg1988Anharmonicity effects on the vibrational predissociation of the NeI2(B 3Πu +, ν) complex: A close-coupling infinite-order sudden treatmentRoncero, Octavio CSIC ORCID ; Campos-Martínez, José CSIC ORCID; Cortina, A.M. CSIC; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID artículo
18openAccessRoncero.pdf.jpg1986Application of a diabatic distorted wave approximation to the study of X⋯H2 (X = He, Ne, Ar) van der Waals moleculesRoncero, Octavio CSIC ORCID ; Miret-Artés, Salvador CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Villarreal, Pablo CSIC ORCIDartículo
19closedAccessaccesoRestringido.pdf.jpg2000Application of a time-dependent Hartree approach on several surfaces to the vibrational predissociation of Ne2I2Carmona-Novillo, Estela CSIC; Campos-Martínez, José CSIC ORCID; Hernández, Marta I. CSIC ORCID; Roncero, Octavio CSIC ORCID ; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID artículo
20closedAccessaccesoRestringido.pdf.jpg1985Applications of an adiabatic rotational model to the Ar...O2 van der Waals moleculeSerrano, C.; Roncero, Octavio CSIC ORCID ; Mareca, P.; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID artículo