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Roncero, Octavio

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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
 
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Publications

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Autor:  Roncero, Octavio
Autor:  Aguado, Alfredo

Resultados 1-20 de 46.

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
2openAccessA 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
3openAccessBottlenecks 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
4openAccessDorta.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
5openAccessCoupled_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
6openAccessJCP131-09.pdf.jpgdic-2009A density-division embedding potential inversion techniqueRoncero, Octavio CSIC ORCID ; Zanchet, Alexandre CSIC ORCID; Villarreal, Pablo CSIC ORCID; Aguado, Alfredo CSIC ORCIDartículo
7openAccessDirect_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
8openAccess2012Dynamically 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
9openAccessElectron.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 CSIC ORCID CVNartículo
10openAccessFOH_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
11openAccessFull dimensional.pdf.jpg8-sep-2017Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reactionZanchet, Alexandre CSIC ORCID; Mazo-Sevillano, Pablo del CSIC ORCID; Aguado, Alfredo CSIC ORCID; Roncero, Octavio CSIC ORCID ; Jiménez, Elena; Canosa, André; Agúndez, Marcelino CSIC ORCID; Cernicharo, José CSIC ORCID artículo
12openAccessSanz-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
13openAccessAguado.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
14openAccessSanz.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
15openAccessInversion_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
16openAccessIonization.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
17openAccessIs the Gas-phase.pdf.jpg14-nov-2017Is the Gas-phase OH+H2CO Reaction a Source of HCO in Interstellar Cold Dark Clouds? A Kinetic, Dynamic, and Modeling StudyOcaña, A. J.; Jiménez, E.; Ballesteros, B.; Canosa, André; Antiñolo, M.; Albaladejo, J.; Agúndez, Marcelino CSIC ORCID; Cernicharo, José CSIC ORCID ; Zanchet, Alexandre CSIC ORCID; Mazo-Sevillano, Pablo del CSIC ORCID; Roncero, Octavio CSIC ORCID ; Aguado, Alfredo CSIC ORCIDartículo
18openAccessLow Temperature.pdf.jpg28-sep-2018Low temperature reaction dynamics for CH3OH + OH collisions on a new full dimensional potential energy surfaceRoncero, Octavio CSIC ORCID ; Zanchet, Alexandre CSIC ORCID; Aguado, Alfredo CSIC ORCIDartículo
19openAccessNear-resonant effects.pdf.jpg8-mar-2021Near-resonant effects in the quantum dynamics of the H + H 2 + → H 2 + H+charge transfer reaction and isotopic variantsSanz-Sanz, Cristina CSIC ORCID; Aguado, Alfredo CSIC ORCID; Roncero, Octavio CSIC ORCID artículo
20openAccessNeural network potential.pdf.jpg2-mar-2021Neural network potential energy surface for the low temperature ring polymer molecular dynamics of the H2CO + OH reactionMazo-Sevillano, Pablo del CSIC ORCID; Aguado, Alfredo CSIC ORCID; Roncero, Octavio CSIC ORCID artículo