Jorge Aguilera Iparraguirre

Jorge Aguilera Iparraguirre

Research Associate
Department of Chemistry and Chemical Biology
Harvard University

Office: Biological Labs R.5104

E-mail: jorgeag [at]
Address: 12 Oxford Street, Mailbox 236, Cambridge, MA 02138

Doctorate in Chemistry (Dr. rer. nat.), University of Karlsruhe, Germany 2009
M.Sc. (D.E.A), University of Zaragoza, Spain, 2003
B.Sc. (Licenciatura), University of Zaragoza, Spain, 2001

Research Interests
  • Explicitly-correlated methodologies and their applications in thermochemistry
  • Organic light-emitting diodes (OLEDs) development
  • Chemical modelling of alternative energy sources (Biofuels in particular)

  1. C. Class, J. Aguilera-Iparraguirre, W. Green, A kinetic and thermochemical database for sulfur and oxygen compounds, Coming soon
  2. A. Jalan, I. Alecu, R. Meana-Pañeda, J. Aguilera-Iparraguirre, K. Yang, S. Merchant, D. Truhlar and W. Green, New pathways for formation of acids and carbonyl products in low-temperature oxidation, the Korcek decomposition of ketohydroperoxides, J. Am. Chem. Soc., 135(30), 11100-11114, 2013 LINK
  3. V. V. Kislov, A. M. Mebel, J. Aguilera-Iparraguirre, W. H. Green, Reaction of Phenyl Radical with Propylene as a Possible Source of Indene and Other Polycyclic Aromatic Hydrocarbons: An Ab Initio/RRKM-ME Study, J. Phys. Chem. A, 116, 4176-4191 2012 LINK
  4. G. Magoon, J. Aguilera-Iparraguirre, W. Green, J. Lutz, P. Piecuch, O. Oluwole and H- W. Wong, Detailed chemical kinetic modeling of JP-10 (exo- tetrahydrodicyclopenadiene) high temperature oxidation: Exploring the role of biradical species in initial decomposition steps, Int. J. Chem. Kin., 44, 179-193, 2012 LINK
  5. R. I. Kaiser, D. S. N. Parker, M. Goswami, F. Zhang, V. V. Kislov, A. M. Mebel, J. Aguilera-Iparraguirre, W. H. Green, Crossed beam reaction of phenyl and D5-phenyl radicals with propene and deuterated counterparts-competing atomic hydrogen and methyl loss pathways, Phys. Chem. Chem. Phys., 14, 720-729 2012 LINK
  6. S. H. Dürrstein, M. Olzmann, J. Aguilera-Iparraguirre, R. Barthel and W. Klopper, The phenyl + phenyl reaction as pathway to benzynes: An experimental and theoretical study, Chem. Phys. Lett., 2011 LINK
  7. W. Klopper, R. A. Bachorz, D. P. Tew, J. Aguilera-Iparraguirre, Y. Carissan and C. Hattig, Accurate coupled-cluster calculations of the reaction barrier heights of two CH3+CH4 reactions, J. Phys. Chem. A, 113, 11679-11684 2009 LINK
  8. J. Aguilera-Iparraguirre, H.J. Curran, W. Klopper and J.M. Simmie, Accurate benchmark calculation of the reaction eight for hydrogen abstraction by the hydroperoxyl radical from methane; Implications for C n H 2n+2 where n=2-4, J. Phys. Chem. A, 112, 7047-7054 2008 LINK
  9. J. Aguilera-Iparraguirre, A. D. Boese, W. Klopper and B. Ruscic, Accurate ab-initio computation of thermochemical data for C 3 H x (x=0,…,4) species, Chem. Phys., 346, 56-58 2008 LINK
  10. J. Aguilera-Iparraguirre, H. J. Curran, W. Klopper and J. M. Simmie, Calculation of reaction rates for hydrogen abstraction by the hydroperoxyl radical from C1 through C4 hydrocarbons, Proceedings of the European Combustion Meeting 2007
  11. J. Aguilera-Iparraguirre and W. Klopper, Density functional theory study of the formation of naphthalene and phenanthrene from reactions of phenyl with vinyl- and phenylacetylene, J. Chem. Theor. Comp., 3, 139-145 2007 LINK

Academic stays abroad
  • University Paul Cezanne, Aix-Marseille III, France, in the Group of Theoretical Chemistry and modelization with Dr. Yannick Carissan September 2009
  • University of Crete, Greece, in the Theoretical and Computational Chemistry group with Prof. George Frudakis April 2007
  • National University of Ireland, Galway, Ireland, in the Combustion Chemistry Centre with Prof. John Simmie and Dr. Henry Curran November 2006 and December 2007