Books and Chapters:

E.R. Davidson and A.A. Jarzecki in Multi-reference Perturbation Theory in Recent Advances in Computational Chemistry, Vol 4, pp. 31, Ed. K. Hirao (World Scientific).


Journal Publications:

(39) B.I. Kruft, J.M. Harrington, O.W. Duckworth, A.A. Jarzęcki (2013) Quantum Mechanical Investigation of Aqueous Desferrioxamine B Metal Complexes: Trends in Structure, Binding, and Infrared Spectroscopy, Journal of Inorganic Biochemistry, 129, 150-161


(38) G. Balakrishnan , A.A. Jarzecki , Q. Wu , P.M. Kozlowski , D. Wang , and T.G. Spiro (2012) Mode Recognition in UV Resonance Raman Spectra of Imidazole: Histidine Monitoring in Proteins J. Phys. Chem B, 116, 9387-9395


(37) X. Zhao, A. Khajo, S. Jarrett, J. Suarez, Y. Levitsky, R.M. Burger, A.A. Jarzecki and R.S. Magliozzo  (2012) Specific Function of the Met-Tyr-Trp Adduct Radical and Residues Arg-418 and Asp-137 in the Atypical Catalase Reaction of Catalase-Peroxidase KatG Journal of Biological Chemistry 287: 37057-65


(36) J.M. Harrington, D.L. Parker, J.R. Bargar, A.A. Jarzecki, B.M. Tebo, G. Sposito, O.W. Duckworth (2012) Structural Dependence of Mn Complexation by Siderophores: Donor Group Dependence on Complex Stability and Reactivity Geochimica et Cosmochimica Acta, 88, 106-119


(35) J.M. Harrington, J.R. Bargar, A.A. Jarzecki, J.G. Roberts, L.A. Sombers, O.W. Duckworth (2012) Trace Metal Complexation by the Triscatecholate Siderophore Protochelin: Structure and Stability Biometals, 25, 393-412


(34) A.A. Jarzecki (2012) Quantum-Mechanical Study of Lead Coordination in Sulfur-Rich Proteins: Mode and Structure Recognition in UV Resonance Raman Spectra Journal of Physical Chemistry A, 116, 571-581


(33) A.A. Jarzecki (2009) Quantum-Mechanical Calculations of Resonance Raman Intensities: The Weighted-Gradient Approximation Journal of Physical Chemistry A, 113, 2926-2934.


(32) J. Suarez, K. Ranguelova, A.A. Jarzecki, J. Manzerova, V. Krymov, Z. Zhao, S. Yu, L. Metlitsky, G.J. Gerfen, R.S. Magliozzo (2009) An Oxyferrous Heme/Protein-based Radical Intermediate is Catalytically Competent in the Catalase Reaction of Mycobacterium tuberculosis Catalase-Peroxidase (KatG) The Journal of Biological Chemistry, 284, 7017-7029.


(31) O.W. Duckworth, J.R. Bargar, A.A. Jarzecki, O. Oyerinde, T.G. Spiro, G. Sposito (2009) The Exceptionally Stable Cobalt(III)-Desferrioxamine B Complex Marine Chemistry, 113, 114-122.


(30) C. Rajapakse, A. Martínez, B. Naoulou, A.A. Jarzecki, L. Suárez, C. Deregnaucourt, V. Sinou, J. Schrevel, E. Musi, G. Ambrosini, G. Schwartz, R. Sanchez-Delgado (2009) Synthesis, Characterization and in vitro Antimalarial and Antitumor Activity of New Ruthenium(II) Complexes of Chloroquine Inorganic Chemistry, 48, 1122-1131.


(29) P.M. Kozlowski, J.R. Bingham, A.A. Jarzecki (2008) Theoretical Analysis of Core Effect in Metalloporphyrins  Journal of Physical Chemistry A, 112, 12781-12788


(28) A.A. Jarzecki (2007) Lead Poisoned Zinc Fingers: Quantum-Mechanical Exploration of Structure, Coordination and Electronic Excitations Inorganic Chemistry, 46, 7509-7521.


(27) P.M. Kozlowski, T. Andruniow, A.A. Jarzecki, M. Zgierski, T.G. Spiro (2006) DFT analysis of Co-alkyl and Co-adenosyl vibrational modes in B12-cofactors Inorganic Chemistry, 45, 5585-5590.


(26) V. Guallar, A.A. Jarzecki, R.A. Friesner, and T.G. Spiro (2006) Modeling of ligation-induced helix/loop displacements in myoglobin: Toward an understanding of hemoglobin allostery Journal of the American Chemical Society, 128: 5427-5435.


(25) P.M. Kozlowski, V.V. Nazarenko, A.A. Jarzecki (2006) DFT analysis of interligand vibrations in a hydroperoxo complex of cobalt bleomycin Inorganic Chemistry, 45: 1424-1426.


(24) G.P. Horsman, A. Jirasek, F.H. Vaillancourt, C.J. Barbosa, A.A. Jarzecki, C. Xu, Y. Mekmouche, T.G. Spiro, J.D. Lipscomb, M.W. Blades, R.F.B. Turner, L.D. Eltis (2005) Spectroscopic studies of the anaerobic enzyme-substrate complex of catechol 1,2-dioxygenase  Journal of the American Chemical Society, 127: 16882-16891.


(23) D.C. Edwards, S.B. Nielsen, A.A. Jarzecki, T.G. Spiro (2005) Experimental and theoretical vibrational spectroscopy studies of acetohydroxamic acid and desferrioxamine B in aqueous solution: effects of pH and iron complexation  Geochimica et Cosmochimica Acta, 69: 3237-3248.


(22) A.D. Anbar, A.A. Jarzecki, T.G. Spiro (2005) Theoretical investigation of iron isotope fractionation between Fe(H2O)63+ and Fe(H2O)62+: Implications for iron stable isotope geochemistry  Geochimica et Cosmochimica Acta, 69: 825-837.


(21) F. De Angelis, A.A. Jarzecki, R. Car, T.G. Spiro (2005) Quantum chemical evaluation of protein over heme ligation: CO/O2 discrimination in myoglobin Journal of Physical Chemistry B, 109: 3065-3070.


(20) A.A. Jarzecki, T.G. Spiro (2005) Porphyrin distortion from resonance Raman intensities of out-of-plane modes: Computation and modeling of N-methylmesoporphyrin, a ferrochelatase transition state analog Journal of Physical Chemistry A, 109: 421-430.


(19) S. Venkateshrao, J. Yin, A.A. Jarzecki, P.G. Schultz, and T.G. Spiro (2004) Porphyrin distortion during affinity maturation of a ferrochelatase antibody, monitored by resonance Raman spectroscopy Journal of the American Chemical Society, 126: 16361-16367.


(18) A.A. Jarzecki, A.D. Anbar, T.G. Spiro (2004) DFT analysis of Fe(H2O)63+ and Fe(H2O)62+ structure and vibrations; Implications for isotope fractionation Journal of Physical Chemistry A, 108: 2726-2732.


(17) T.G. Spiro, A.A. Jarzecki, (2001) Computer modeling of heme-based sensors Current Opinion in Chemical Biology 5: 715-723.


(16) A.A. Jarzecki, T.G. Spiro (2001) Ab initio computation of the UV resonance Raman intensity pattern of aqueous imidazole Journal of Raman Spectroscopy 32: 599-605.


(15) A.A. Jarzecki, E.R. Davidson (2000) Kinetic and potential energy of isoelectronic atomic ions from density functional theory compared with exact Molecular Physics 98: 1089-1097.


(14) A.A. Jarzecki, J. Gajewski, E.R. Davidson (1999) Thermal rearrangements of norcaradiene Journal of the American Chemical Society 121:6928-6935.


(13) A.A. Jarzecki, E.R. Davidson, Q. Ju, C.S. Parmenter (1999) Scaled quantum mechanical study of vibrational force field for p-difluorobenzene and p-fluorotoulene International Journal of Quantum Chemistry 72: 249-260.


(12) P.M. Kozlowski, T.S. Rush III, A.A. Jarzecki, M.Z. Zgierski, B. Chase, C. Piffat, B-H. Ye, X-Y. Li, P. Pulay, T.G. Spiro (1999) DFT-SQM force field for nickel porphine: intrinsic ruffling Journal of Physical Chemistry A 103: 1357-1366.


(11) A.A. Jarzecki, E.R. Davidson (1999) Density functional theory calculations for F- Chemical Physics Letters 300: 44-52.


(10) A.A. Jarzecki, E.R. Davidson (1998) Ground-state energies of isoelectronic atomic series from density functional theory: Exploring the accuracy of density functionals Physical Review A 58:1902-1909.


(9) A.A. Jarzecki, E.R. Davidson (1998) Does unrestricted Moller-Plesset perturbation theory for low spin converge when the system has a triplet state? Journal of Physical Chemistry A 102:4742-4746.


(8) E.R. Davidson, A.A. Jarzecki (1998) Zero point correction to vertical excitation Chemical Physics Letters 285: 155-159.


(7) J. Baker, A.A. Jarzecki, P. Pulay (1998) Direct scaling of primitive valence force constants: An alternative approach to scaled quantum mechanical force fields Journal of Physical Chemistry A 102:1412-1424.


(6) J. Baker, P.M. Kozlowski, A.A. Jarzecki, P.Pulay (1997) The inner-hydrogen migration in free base porphyrin Theoretical Chemistry Accounts,97: 59-66.


(5) A.A. Jarzecki, P.M. Kozlowski, P.Pulay, B-H Ye, X-Y Li (1997) Scaled quantum mechanical and experimental vibrational spectra of magnesium and zinc porphyrins Spectrochimica Acta A 53:1195-1209.


(4) G. Rauhut, A.A. Jarzecki and P.Pulay (1997) A density functional based vibrational study of conformational isomers: The molecular rearrangement of benzofuroxan Journal of Computational Chemistry 18: 489-500.


(3) P.M. Kozlowski, A.A. Jarzecki, P. Pulay, X.Y. Li, M.Z. Zgierski (1996)  Vibrational assignment and definite harmonic force field for porphine. 2. Comparison with nonresonance Raman data Journal of Physical Chemistry 100:13985-13992.


(2) P.M. Kozlowski, A.A. Jarzecki, P. Pulay (1996) Vibrational assignment and definite harmonic force field for porphine. 1. Scaled quantum mechanical results and comparison with empirical force field Journal of Physical Chemistry 100: 7007-7013.


(1) L.J. Schaad, A.A. Jarzecki (1995)  Theoretical vibrational spectra of spiropentane and deuterated isotopomers Journal of the Molecular Structure (Theochem) 341: 271-278.


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