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Roncero, Octavio

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Firma en Digital.CSIC (*)
Roncero, Octavio
 
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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
 
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Publications

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Autor:  Roncero, Octavio

Resultados 1-20 de 120.

DerechosPreviewFecha Public.TítuloAutor(es)Tipo
1openAccessA 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
2openAccess2012A 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
3openAccessA 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
4openAccessJCP.pdf.jpg1996A three-dimensional wave packet study of Ar⋯I2(B)→Ar + I + I electronic predissociationRoncero, Octavio CSIC ORCID ; Halberstadt, Nadine; Beswick J. Albertoartículo
5openAccessVillarreal.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
6openAccessPotential_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
7openAccessBulut.pdf.jpg2011Accurate time dependent wave packet calculations for the N+ OH reactionBulut, Niyazi; Roncero, Octavio CSIC ORCID ; Jorfi, Mohamed; Honvault, Pascalartículo
8closedAccessembargo.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
9openAccess2005Adsorption 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
10openAccessAn 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
11openAccessRoncero.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
12openAccessJCP.pdf.jpg2001ArI2(X)→Ar+I2(B) photodissociation: Comparison between linear and T-shaped isomers dynamicsRoncero, Octavio CSIC ORCID ; Lepetit, Bruno; Beswick J. Alberto; Halberstadt, Nadine; Buchachenko, Alexei A.artículo
13openAccessBuchachenko.pdf.jpg2003Ar⋯I2: A model system for complex dynamicsBuchachenko, Alexei A.; Halberstadt, Nadine; Lepetit, Bruno; Roncero, Octavio CSIC ORCID artículo
14openAccessBottlenecks to interstellar sulfur chemistry.pdf.jpg2-mar-2021Bottlenecks to interstellar sulfur chemistry: Sulfur-bearing hydrides in UV-illuminated gas and grainsGoicoechea, Javier R. CSIC ORCID; Aguado, Alfredo CSIC ORCID; Cuadrado, S.; Roncero, Octavio CSIC ORCID ; Pety, J.; Bron, E.; Fuente, A.; Riquelme, D.; Chapillon, E.; Herrera, C.; Duran, C.A.artículo
15openAccessCapturing quantum effects.pdf.jpg1-feb-2022Capturing quantum effects with quasi-classical trajectories in the D + H + 3 → H2D++ H reactionBraunstein, Matthew; Bonnet, Laurent; Roncero, Octavio CSIC ORCID artículo
16openAccessRoncero.pdf.jpg1993Coherence effects between intramolecular vibrational relaxation and dissociation in triatomic van der Waals systemsRoncero, Octavio CSIC ORCID ; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Halberstadt, Nadine; Janda, Kenneth C.artículo
17openAccessCollisional_JChemPhys_2005.pdf.jpg12-ago-2005Collisional and photoinitiated reaction dynamics in the ground electronic state of Ca–HClSanz, Cristina; Avoird, Ad van der; Roncero, Octavio CSIC ORCID artículo
18openAccessSanzSanz.pdf.jpg22-mar-2012Communication: Quantum Zeno-based control mechanism for molecular fragmentationSanz-Sanz, Cristina CSIC ORCID; Sanz, Ángel S. CSIC ORCID; González-Lezana, Tomás CSIC ORCID ; Roncero, Octavio CSIC ORCID ; Miret-Artés, Salvador CSIC ORCIDartículo
19openAccessDorta.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
20openAccessRoncero.pdf.jpg10-jun-2010Communications: a model study on the electronic predissociation of the NeBr2 van der Waals complexSanz-Sanz, Cristina CSIC ORCID; Roncero, Octavio CSIC ORCID ; Hernández-Lamoneda, Ramón; Pio, Jordán M.; Taylor, Molly A.; Janda, Kenneth C.artículo