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,
(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.