FERMIN HUARTE LARRAÑAGA

FERMIN HUARTE LARRAÑAGA

Professor titular d'Universitat
Knowledge area: Química Física

Grup de Dinàmica de Reaccions Químiques

Contact Information
Department of Materials Science and Physical Chemistry
Departament de Química Física, Universitat de Barcelona, Martí i Franqués 1
934031341
fermin.huarte(a)ub.edu

Journal Publications

Rampino, S.; Faginas Lago, N.; Laganà, A.; Huarte-Larrañaga, F. An extension of the grid empowered molecular simulator to quantum reactive scattering. In Journal of Computational Chemistry. Volume 33. Number 6. 2012 . https://doi.org/10.1002/jcc.22878
R. Welsch; F. Huarte-Larrañaga; U. Manthe. State-to-state reaction probabilities within the quantum transition state framework. In Journal of Chemical Physics. Volume 136. Number 6. 2012 . Institutional Repository
Suarez, J.; Huarte-Larrañaga, F. Hydrogen confined in single-wall carbon nanotubes: Anisotropy effects on ro-vibrational quantum levels. In Journal of Chemical Physics. Volume 137. 2012 . https://doi.org/10.1063/1.4742129
Gamallo, P.; Huarte-Larrañaga, F.; González, M. Resonances in the Ne + H2+ → NeH+ + H Proton-Transfer Reaction. In Journal of Physical Chemistry A. Volume 117. 2013 . https://doi.org/10.1021/jp402400g
Gamallo, P.; González, M.; Huarte-Larrañaga, F. Performance Analysis of Two Quantum Reaction Dynamics Codes: Time-Dependent and Time-Independent Strategies. In Procedia Computer Science. Volume 18. 2013 . Institutional Repository
Welsch, R.; Huarte-Larrañaga, F.; Manthe, U. Erratum: “State-to-state reaction probabilities within the quantum transition state framework”. In Journal of Chemical Physics. Volume 139. Number 19. 2013 . https://doi.org/10.1063/1.4834037
Albertí M.; Aguilar A.; Huarte-Larrañaga F.; Lucas J.M.; Pirani F. Benzene–Hydrogen Bond (C6H6–HX) Interactions: The Influence of the X Nature on their Strength and Anisotropy. In Journal of Physical Chemistry A. Volume 118. 2014 . https://doi.org/10.1021/jp410917x
Mondelo-Martell, M.; Huarte-Larrañaga, F. 5D quantum dynamics of the H2@SWNT system: Quantitative study of the rotational-translational coupling. In Journal of Chemical Physics. Volume 142. 2015 . Institutional Repository
Albertí, M.; Amat, A.; Aguilar, A.; Huarte-Larrañaga, F.; Lucas, J.M.; Pirani, F. A molecular dynamics study of the evolution from the formation of the C6F6-(H2O)n small aggregates to the C6F6 solvation. In Theoretical Chemistry Accounts. Volume 134:61. 2015 . https://doi.org/10.1007/s00214-015-1662-2
Albareda, G.; Bofill, J. M.; Tavernelli, I.; Huarte-Larrañaga, F.; Illas, F.; Rubio, A. Conditional Born-Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine. In Journal of Physical Chemistry Letters. Volume 6. 2015 . https://doi.org/10.1021/acs.jpclett.5b00422
Mondelo-Martell, M.; Huarte-Larrañaga, F. Six dimensional propagation of the H2 molecule confined in a Single-walled Carbon Nanotube. In Chemical Physics. Volume 462. 2015 . Institutional Repository
Mondelo-Martell, M.; Huarte-Larrañaga, F. Quantum dynamics study of the H2 molecule confined in Single-Walled Carbon Nanotubes. In Journal of Physics: Conference Series. Volume 635. Number 032057. 2015
Mondelo-Martell, M.; Huarte-Larrañaga, F. Diffusion of H2 and D2 Confined in Single-Walled Carbon Nanotubes: Quantum Dynamics and Confinement Effects. In Journal of Physical Chemistry A. Volume 120. Number 33. 2016 . Institutional Repository
Faginas-Lago, F; Yeni, D; Huarte-Larrañaga, F; Wang, Y; Alcamí, M; Martin, F. Adsorption of Hydrogen Molecules on Carbon Nanotubes Using Quantum Chemistry and Molecular Dynamics. In Journal of Physical Chemistry A. Volume 120. Number 32. 2016 . Institutional Repository
Mondelo-Martell, M.; Huarte-Larrañaga, F. Quantum dynamics study of the H2 molecule confined in Single-Walled Carbon Nanotubes. In Journal of Physics: Conference Series. Volume 635. Number 032057. 2015
Aguilar, J.; de Andrés, J.; Lucas, J.M.; Albertí, M.; Huarte-Larrañaga, F.; Bassi, D.; Aguilar, A. Dynamics of alkali ions-neutral molecules reactions: radio frequency-guided beam experimental cross-sections and direct quasiclassical trajectory studies. In AIP Conference Proceedings. Volume 1501. 2012 . https://doi.org/10.1063/1.4769696
Mondelo-Martell, M.; Huarte-Larrañaga, F.; Manthe, U. Quantum dynamics of H2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling. In Journal of Chemical Physics. Volume 147. Number 8. 2017 . Institutional Repository

Projects

Atorgament d'ajuts per a la reincorporació de doctors (RED) . 2002 . Comissionat per a Universitats i Recerca. Generalitat de Catalunya. . PI: Antonio Aguilar Navarro
Atorgament d'ajuts per a la reincorporació de doctors (RED). 2003RED00047 . Renúncia el 15 de desembre del 2003 . 2003 . Departament d'Universitats, Recerca i Societat de la Informació (Generalitat de Catalunya) DURSI . PI: Antonio Aguilar Navarro
Dinámica de reacciones: experimentos con haces moleculares y métodos teóricos . 2004 - 2007 . Ref.CTQ2004-01102/BQU . Ministerio de Ciencia y Tecnología . PI: Antonio Aguilar Navarro
Cinética y dnámica de reacciones en sistemas poliatómicos. Simulación de sitemas de complejidad creciente a partir de primeros principio . 2005 - 2008 . Ref.CTQ2005-037217BQU . Ministerio de Educación y Ciencia . PI: Fermin Huarte Larrañaga
Estudio de reacciones de inserción mediante métodos cuántico-estadísticos. (Programa 'Acceso a Instalaciones Científicas y técnicas singulares' del MICINN) . 2007 - 2007 . Consorci Centre de Serveis Científics i Acadèmics de Catalunya CESCA . PI: Fermin Huarte Larrañaga
GridCHEM COST-D37 . 2008 - 2010 . Ref.COST-D37 . European Science Foundation . PI: Fermin Huarte Larrañaga
Estudio de reacciones de inserción mediante métodos cuántico-estadísticos II. (Programa 'Acceso a Instalaciones Científicas y técnicas singulares' del MICINN) . 2008 - 2008 . Consorci Centre de Serveis Científics i Acadèmics de Catalunya CESCA . PI: Fermin Huarte Larrañaga
Teoría y modelización de reacciones poliatómicas y simulación procesos heterogéneos . 2009 - 2009 . Ref.CTQ2008-06000 . Ministerio de Educación y Ciencia . PI: Fermin Huarte Larrañaga
Estudio mecano-quántico exacto de la dinámica de reacción en O(3P) + CH4: Uso del MCTDH multicapa. (Programa 'Acceso a Instalaciones Científicas y técnicas singulares' del MICINN) . 2009 - 2009 . Consorci Centre de Serveis Científics i Acadèmics de Catalunya CESCA . PI: Fermin Huarte Larrañaga
Computer Simulation of the patented EYYTOO Technology . 2010 - 2010 . Ref.1 . Not specified . PI: Javier Buceta Fernández

More Information: http://www.ub.edu/gdrq