Publications by authors named "Jorge H Rodriguez"

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Attractive and repulsive residue fragments at the interface of SARS-CoV-2 and hACE2.
Jorge H Rodriguez

Sci Rep· June 2021

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Contact residue contributions to interaction energies between SARS-CoV-1 spike proteins and human ACE2 receptors.
Jorge H Rodriguez, Akshita Gupta

Sci Rep· January 2021

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Geometric, electronic and magnetic structures of S = 19/2 and S = 20/2 thiophene-2-carboxylate functionalized Mn12 single molecule magnets.
Jorge H Rodriguez, Christopher J Ziegler

Dalton Trans· January 2015

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Hydrogen-bonded intermediates and transition states during spontaneous and acid-catalyzed hydrolysis of the carcinogen (+)-anti-BPDE.
Mark C Palenik, Jorge H Rodriguez

Phys Chem Chem Phys· July 2014

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Non-covalent interactions of the carcinogen (+)-anti-BPDE with exon 1 of the human K-ras proto-oncogene.
Christos Deligkaris, Jorge H Rodriguez

Phys Chem Chem Phys· April 2014

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Correction to DFT interaction energies by an empirical dispersion term valid for a range of intermolecular distances.
Christos Deligkaris, Jorge H Rodriguez

Phys Chem Chem Phys· March 2012

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Structure, electronic configuration, and Mössbauer spectral parameters of an antiferromagnetic Fe2-peroxo intermediate of methane monooxygenase.
Teepanis Chachiyo, Jorge H Rodriguez

Dalton Trans· January 2012

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Accurate calculation of zero-field splittings of (bio)inorganic complexes: application to an FeNO7 (S = 3/2) compound.
Fredy Aquino, Jorge H Rodriguez

J Phys Chem A· August 2009

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First-principle computation of zero-field splittings: application to a high valent Fe(IV)-oxo model of nonheme iron proteins.
Fredy Aquino, Jorge H Rodriguez

J Chem Phys· November 2005

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Ground- and excited-state electronic structure of an iron-containing molecular spin photoswitch.
Jorge H Rodriguez

J Chem Phys· September 2005

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A direct method for locating minimum-energy crossing points (MECPs) in spin-forbidden transitions and nonadiabatic reactions.
Teepanis Chachiyo, Jorge H Rodriguez

J Chem Phys· September 2005

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Photoaquation of methylated cis-dichlorobis(1,10-phenanthroline)rhodium(III)chloride compounds by direct population of a photoactive triplet excited state.
Devanesan Loganathan, Jorge H Rodriguez, Harry Morrison

J Am Chem Soc· May 2003

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