Jorge H. Rodríguez

NOTE: E-mail addresses end with

Jorge Rodríguez
PHYS 270
PHYS 289 lab
(765) 496-2830
(765) 496-3274

Link to Research Group Homepage:
Computational Biomolecular & Mesoscopic Physics Group


B.S., Physics, Syracuse University
M.S., Physics, University of Illinois at Urbana-Champaign
Ph.D., Chemical Physics, University of Illinois at Urbana-Champaign
Postdoctoral, University of California at Berkeley

Research Interests:
  • Computational Electronic Structure of Active Sites in Metalloproteins
  • Density Functional Theory of (Bio)molecules
  • Electronic Structure and Mesoscopic Properties of (Bio)molecular Nanostructures
  • Simulation of Biological Mössbauer, EPR and X-Ray Spectra
  • (Anti)ferromagnetism in Molecular Magnets and Finite Fermion Systems

» Computational Biomolecular & Mesoscopic Physics Group

Awards and Honors
  • International Atomic Energy Agency (IAEA) fellow, 1985
  • International Atomic Energy Agency (IAEA) fellow, 1989
  • National Science Foundation (NSF) Faculty CAREER Award, 2004
Professional Experience
  • Staff Research Associate, Lawrence Berkeley National Laboratory, 2001
  • Post-Doctoral Research Associate, University of California at Berkeley, 1997-2000
  • Visiting Instructor of Physics, University of Illinois at Urbana-Champaign, 1996-1997
  • Teaching and Research Assistant, University of Illinois at Urbana-Champaign, 1991-1995
  • IAEA Fellow, University of Illinois at Urbana-Champaign, 1989
  • Fellow, Center of Nuclear Research (CNRS), Strasbourg-France, 1986
  • Fellow, International Atomic Energy Agency (IAEA), Vienna-Austria, 1985

Selected Publications 

"Geometric, electronic and magnetic structures of S = 19/2 and S = 20/2 thiophene-2-carboxylate functionalized Mn12 single molecule magnets", J. H. Rodriguez and C. J. Ziegler, Dalton Trans., Vol 44, 167-175, DOI: 10.1039/C4DT02703E (2015).

"Negative magnetoresistance and spin filtering of spin-coupled di-iron-oxo clusters", R-N. Wang, J. H. Rodriguez, and W-M. Liu, Phys. Rev. B, Vol 89, 235414, DOI: 10.1103/PhysRevB.89.235414 (2014).

"Hydrogen-bonded intermediates and transition states during spontaneous and acid-catalyzed hydrolysis of the carcinogen (+)-anti-BPDE", M. C. Palenik and J. H. Rodriguez, Phys. Chem. Chem. Phys., Vol 16, 12684-12687, DOI: 10.1039/C4CP01310G (2014).

"Non-covalent interactions of the carcinogen (+)-anti-BPDE with exon 1 of the human K-ras proto-oncogene", C. Deligkaris and J. H. Rodriguez, Phys. Chem. Chem. Phys., Vol 16, 6199-6210, DOI: 10.1039/C3CP55049D (2014).

"Correction to DFT interaction energies by an empirical dispersion term valid for a range of intermolecular distances", C. Deligkaris and J. H. Rodriguez, Phys. Chem. Chem. Phys. Vol 14, 3414-3424 , DOI: 10.1039/C2CP23673G, (2012).

"Structure, electronic configuration, and Moessbauer spectral parameters of an antiferromagnetic Fe2-peroxo intermediate of methane monooxygenase", T. Chachiyo and J. H. Rodriguez, Dalton Trans., Vol 41, 995-1003, DOI: 10.1039/c1dt11656h, (2012).

"Computational Electronic Structure of Spin-Coupled Diiron-Oxo Proteins", J. H. R odriguez in "Quantum Biochemistry", C. F. Matta, Editor., Wiley-VCH, Weinheim, 537 (2010).

"Accurate Calculation of Zero-Field Splittings of (Bio)inorganic Complexes: Appl ication to an {FeNO}7 (S=3/2) Compound", F. Aquino and J. H. Rodriguez, J. Phys. Chem. A, Vol 113, 9150 (2009).

"First Principle Computation of Zero-Field Splittings: Application to a High Valent Fe(IV)-Oxo Model of Nonheme Iron Proteins", F. Aquino and J. H. Rodríguez, J. Chem. Phys. 123, 204902, (2005).

"Ground and Excited State Electronic Structure of an Iron-Containing Molecular Spin Photoswitch", J. H. Rodríguez., J. Chem. Phys. 123, 094709, (2005).

"A Direct Method for Locating Minimum Energy Crossing Points (MECPs) in Spin Forbidden Transitions and Nonadiabatic Reactions", T. Chachiyo and J. H. Rodríguez., J. Chem. Phys. 123, 094711, (2005).

"Photoaquation of methylated cis-dichlorobis(1,10-phenanthroline)rhodium(III)chloride compounds by direct population of a photoactive triplet excited state", D. Loganathan, J. H. Rodríguez and H. Morrison., J. Am. Chem. Soc. 125, 5640-5641 (2003).

"A Quantum Monte Carlo and Density Functional Theory Study of the Electronic Structure of Peroxynitrite Anion"., J.A.W. Harkless, J. H. Rodríguez, L. Mitas and W.A. Lester, Jr., J. Chem. Phys. 118, 4987-4992 (2003).

"Ground-and excited-state electronic structures of the solar cell sensitizer bis(4,4 '-dicarboxylato-2,2'-bipyridine)bis(isothiocyanato)ruthenium(II)"., J.E. Monat, J. H. Rodríguez and J.K. McCusker., J. Phys. Chem. A 106, 7399-7406 (2002).

"Density Functional Theory of Spin-Coupled Models for Diiron-Oxo Proteins: Effects of Oxo and Hydroxo Bridging on Geometry, Electronic Structure and Magnetism"., J. H. Rodríguez and J.K. McCusker., J. Chem. Phys. 116, 6253-6270 (2002).

"Mössbauer Spectroscopy of the Spin-Coupled Fe2+ - {FeNO}7 Centers of Nitrosyl Derivatives of Deoxy Hemerythrin and Density Functional Theory of the {FeNO}7 (S=3/2) Motif "., J. H. Rodríguez, Y.M. Xia and P.G. Debrunner., J. Am. Chem. Soc. 121, 7846-7863 (1999).

"Density Functional Theory Analysis of Electronic Structure Variations across the Orthoquinone/Semiquinone/Cathecol Redox Series", D.E. Wheeler, J. H. Rodríguez and J.K. McCusker., J. Phys. Chem. A 103, 4101-4112 (1999).

"Density Functional Studies of a Heinsenberg Spin-Coupled Chromium-Semiquinone Complex and its Chromium-Cathecol Analog-, J. H. Rodríguez, D.E. Wheeler and J.K.McCusker., J. Am. Chem. Soc. 120, 12051-12068 (1998).

"Mössbauer Spectroscopy of Spin Coupled Iron-Chromium Complexes", J. H. Rodríguez, Y.M. Xia, P.G. Debrunner and K. Wieghardt., J. Am. Chem. Soc. 118, 7542-7550 (1996).

"Mössbauer Spectroscopy of the Spin-Coupled Fe3+ - of Fe2+ Center of Reduced Uteroferrin", J. H. Rodríguez, H.N. Ok, Y.M. Xia, P.G. Debrunner, B.E. Hinrichs, T. Meyer and N. Packard., J. Phys. Chem. 100, 6849-6862 (1996).

Last Updated: May 18, 2016 11:21 AM