Home ยป Publications

Publications

"Contact residue contributions to interaction energies between SARS-CoV-1 spike proteins and human ACE2 receptors", J.H. Rodriguez and Akshita Gupta, Preprint available at Research Square, 10.21203/rs.3.rs-95153/v1 (2020). 

"Mössbauer parameters of 57Fe substituents in the topological insulator Bi2Se3", J.H. Rodriguez, Phys. Rev. B, Vol 100, 165113, DOI: 10.1103/PhysRevB.100.165113 (2019).

"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:

SARS Coronavirus Research Updates

10-23-2020

Recent research and publications about SARS coronaviruses by our group.

Molecular Mechanisms of SARS Coronavirus Binding to hACE2

10-20-2020

The molecular level mechanisms of infection used by the coronaviruses SARS-CoV-1 and SARS-CoV-2 are being investigated.

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 with dispersion-corrected density functional theory

[ All News ]