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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).

News About Our Research:

New Building Blocks for Molecular Spintronics

06-12-2014

Spin-dependent conduction properties have been predicted for a new class of molecular clusters.

The B3LYP-DD Methodology

02-02-2012

Computation of intermolecular interaction energies via Kohn-Sham density functional theory

Geometric Structure and 57Fe Mössbauer Parameters of Antiferromagnetic Reaction Intermediate of MMOH

11-21-2011

Prof. Rodriguez uses methods of computational quantum mechanics to investigate the biochemical function and structure of metal containing enzymes.

Spin-Orbit-Coupling Effects in (Bio)inorganic Complexes Studied with New Algorithm

07-28-2009

Our research group has implemented an accurate computational methodology for predicting the effects of spin-orbit coupling.

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