Jorge H. Rodriguez, Ph.D. - Publications

Department of Physics Purdue University, West Lafayette, IN, United States 
Quantum Biochemistry,

17 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Rodriguez JH. Mössbauer parameters of Fe 57 substituents in the topological insulator Bi 2 Se 3 Physical Review B. 100: 165113. DOI: 10.1103/Physrevb.100.165113  0.501
2015 Rodriguez JH, Ziegler CJ. Geometric, electronic and magnetic structures of S = 19/2 and S = 20/2 thiophene-2-carboxylate functionalized Mn12 single molecule magnets. Dalton Transactions (Cambridge, England : 2003). 44: 167-75. PMID 25360814 DOI: 10.1039/C4Dt02703E  0.501
2014 Palenik MC, Rodriguez JH. Hydrogen-bonded intermediates and transition states during spontaneous and acid-catalyzed hydrolysis of the carcinogen (+)-anti-BPDE. Physical Chemistry Chemical Physics : Pccp. 16: 12684-7. PMID 24845794 DOI: 10.1039/C4Cp01310G  0.335
2014 Wang RN, Rodriguez JH, Liu WM. Negative magnetoresistance and spin filtering of spin-coupled di-iron-oxo clusters Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.235414  0.44
2013 Rodriguez JH. Phenomenological simulation and density functional theory prediction of 57 Fe Mössbauer parameters: application to magnetically coupled diiron proteins Hyperfine Interactions. 217: 73-81. DOI: 10.1007/S10751-012-0744-Y  0.508
2012 Deligkaris C, Rodriguez JH. Correction to DFT interaction energies by an empirical dispersion term valid for a range of intermolecular distances. Physical Chemistry Chemical Physics : Pccp. 14: 3414-24. PMID 22297728 DOI: 10.1039/C2Cp23673G  0.312
2012 Chachiyo T, Rodriguez JH. Structure, electronic configuration, and Mössbauer spectral parameters of an antiferromagnetic Fe2-peroxo intermediate of methane monooxygenase. Dalton Transactions (Cambridge, England : 2003). 41: 995-1003. PMID 22101614 DOI: 10.1039/C1Dt11656H  0.661
2009 Aquino F, Rodriguez JH. Accurate calculation of zero-field splittings of (bio)inorganic complexes: application to an FeNO7 (S = 3/2) compound. The Journal of Physical Chemistry. A. 113: 9150-6. PMID 19624150 DOI: 10.1021/Jp8107667  0.534
2005 Aquino F, Rodriguez JH. First-principle computation of zero-field splittings: application to a high valent Fe(IV)-oxo model of nonheme iron proteins. The Journal of Chemical Physics. 123: 204902. PMID 16351312 DOI: 10.1063/1.2128707  0.48
2005 Chachiyo T, Rodriguez JH. A direct method for locating minimum-energy crossing points (MECPs) in spin-forbidden transitions and nonadiabatic reactions. The Journal of Chemical Physics. 123: 94711. PMID 16164366 DOI: 10.1063/1.2007708  0.658
2005 Rodriguez JH. Ground- and excited-state electronic structure of an iron-containing molecular spin photoswitch. The Journal of Chemical Physics. 123: 94709. PMID 16164364 DOI: 10.1063/1.2018631  0.561
2003 Loganathan D, Rodriguez JH, Morrison H. Photoaquation of methylated cis-dichlorobis(1,10-phenanthroline)rhodium(III)chloride compounds by direct population of a photoactive triplet excited state. Journal of the American Chemical Society. 125: 5640-1. PMID 12733896 DOI: 10.1021/Ja021190B  0.397
2003 Harkless JAW, Rodriguez JH, Mitas L, Lester WA. A quantum Monte Carlo and density functional theory study of the electronic structure of peroxynitrite anion Journal of Chemical Physics. 118: 4987-4992. DOI: 10.1063/1.1544732  0.382
2002 Rodriguez JH, McCusker JK. Density functional theory of spin-coupled models for diiron-oxo proteins: Effects of oxo and hydroxo bridging on geometry, electronic structure, and magnetism Journal of Chemical Physics. 116: 6253-6270. DOI: 10.1063/1.1461363  0.649
2002 Monat JE, Rodriguez JH, McCusker JK. Ground- and excited-state electronic structures of the solar cell sensitizer bis(4,4′-dicarboxylato-2,2′-bipyridine)bis(isothiocyanato)ruthenium( II) Journal of Physical Chemistry A. 106: 7399-7406. DOI: 10.1021/Jp020927G  0.662
1999 Rodriguez JH, Xia YM, Debrunner PG. Mossbauer 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 Journal of the American Chemical Society. 121: 7846-7863. DOI: 10.1021/Ja990129C  0.625
1998 Rodriguez JH, Wheeler DE, McCusker JK. Density functional studies of a Heisenberg spin coupled chromium- semiquinone complex and its chromium-catechol analog Journal of the American Chemical Society. 120: 12051-12068. DOI: 10.1021/Ja980917M  0.666
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