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1. R. F. Nalewajski, P. M. Kozlowski, “On the Electronic Chemical Potential of Atomic System at T=0 K”, Acta Physica Polonica, A70, 457 (1986).
2. P. M. Kozlowski, R. F. Nalewajski, “A Graph Approach to the Gradient Expansion of Density Functionals”, International Journal of Quantum Chemistry (Symposium), 20, 219 (1986).
3. R. F. Nalewajski, P. M. Kozlowski, “Density-Potential Relation and the Pauli Potential for Model Systems”, Acta Physica Polonica, A74, 287 (1988).
4. P. M. Kozlowski, N. H. March, “Exact Single-Particle Kinetic Energy Functional for Two-level and Model n-level One Dimensional Systems: Dependence Only on Electron Density and its Gradient”, Physical Review A, 39, 4270 (1989).
5. P. M. Kozlowski, N. H. March, “Approximate Density-External Potential Relation and the Pauli Potential for Systems with Culombic Interaction”, International Journal of Quantum Chemistry, 36, 741 (1989).
6. P. M. Kozlowski, N. H. March, “Theory of Phase Factors for a One-body Potential of Arbitrary Symmetry”, Journal of Molecular Structure (THEOCHEM), 204, 373 (1990).
7. P. M. Kozlowski, N. H. March, “Single-Particle Kinetic Energy for N Fermions in One-Dimensions”, Europhysics Letters, 11, 613 (1990).
8. N. H. March, F. Perrot, P. M. Kozlowski, “The Role of Electron Density and Potential at the Bond Midpoint in Homonuclear Diatomic Binding”, Journal of Molecular Structure (THEOCHEM), 209, 433 (1990).
9. P. M. Kozlowski, N. H. March, “Generalization of Coulomb Classical Runge-Lenz Vector to Central Field Model of Molecules CH4, SiH4 etc.”, Il Nuovo Cimento B, 105, 1291 (1990).
10. A. Holas, P. M. Kozlowski, N. H. March, “Kinetic energy density and Pauli potential: dimensionality dependence, gradient expansions and non-locality”, Journal of Physics A: Mathematical and General, 24, 4249-4260 (1991).
11. P. M. Kozlowski, “On the Single-Particle Kinetic Energy Density Functional in Hyperspherical Representation”, Acta Physica Polonica, A79, 655 (1991).
12. P. M. Kozlowski, “Note on the density matrix for an arbitrary closed shells in a bare Coulomb field”, Journal of Mathematical Chemistry, 9, 291 (1992).
13. P. M. Kozlowski, N. H. March, “Closed Relation Between Single-Particle
Kinetic Energy and Electron
Density in One-Dimension Two-level System”, Acta Physica Polonica, A82, 421 (1992).
14. P. M. Kozlowski, L. Adamowicz, “An Effective Method For Generating Nonadiabatic Many-body Wave Function Using Explicitly Correlated Gaussian Type-wave Functions”, The Journal of Chemical Physics, 95, 6681-6698 (1991).
15. P. M. Kozlowski, L. Adamowicz, “Multicenter and Multiparticle Integrals for Explicitly Correlated Cartesian Gaussian-Type Functions”, Journal of Computational Chemistry, 13, 602 (1992).
16. P. M. Kozlowski, L. Adamowicz, “Implementation of Analytical First Derivatives for Evaluation of the Many-body Nonadiabatic Wave Function with Explicitly Correlated Gaussian Functions”, The Journal of Chemical Physics, 96, 9013-9024 (1992).
17. P. M. Kozlowski, L. Adamowicz, “Newton-Raphson Optimization of Non-adiabatic Many-body Wave Function with Explicitly Correlated Gaussian Functions”, The Journal of Chemical Physics, 97, 5063-5073 (1992).
18. E. Schwegler, P. M. Kozlowski, L. Adamowicz, “Application of Explicitly Correlated Gaussian Functions for Calculations of the Ground State of the Beryllium Atom”, Journal of Computational Chemistry, 14, 566 (1993).
19. P. M. Kozlowski, L. Adamowicz, “Nonadiabatic Variational Calculations for the Ground State of the Positronium Molecule”, Physical Review A, 48, 1903 (1993).
20. P. M. Kozlowski, L. Adamowicz, “Equivalent Quantum Approach to Nuclei and Electrons in Molecules”, Chemical Review, 93, 2007 (1993).
21. Z. Zhang, P. M. Kozlowski, L. Adamowicz, “Newton-Raphson Optimization of the Explicitly Correlated Gaussian Functions for Calculations of the Ground State of the Helium Atom”, Journal of Computational Chemistry, 15, 54 (1994).
22. P. M. Kozlowski, L. Adamowicz, “Effective Nonadiabatic Calculations on the Ground State of HD+ Molecule Based on the Newton-Raphson Optimization Technique”, International Journal of Quantum Chemistry, 55, 245 (1995).
23. P. M. Kozlowski, L. Adamowicz, “Matrix Elements for J2 and Jz Operators Over Explicitly Correlated Cartesian Gaussian Functions”, International Journal of Quantum Chemistry, 55, 367 (1995).
24. P. M. Kozlowski, L. Adamowicz, “Lifetime of Positronium Molecule: Study with Boys' Explicitly Correlated Gaussians”, The Journal of Physical Chemistry, 100, 6266 (1996).
25. D. W. Gilmore, D. B. Kinghorn, P. M. Kozlowski, L. Adamowicz, “Analytic First Derivatives for Explicitly Correlated Multi-Center Gaussian Geminals”, International Journal of Quantum Chemistry, 63, 991 (1997).
26. P. M. Kozlowski, E. R. Davidson, “Considerations in constructing a multireference second-order perturbation theory”, The Journal of Chemical Physics, 100, 3672-3682 (1994).
27. P. M. Kozlowski, E. R. Davidson, “Test of a New Multi-Reference Moller-Plesset Perturbation Theory”, Chemical Physics Letters, 222, 615 (1994).
28. P. M. Kozlowski, E. R. Davidson, “Construction of Open Shell Perturbation Theory Invariant with Respect to Orbital Degeneracy”, Chemical Physics Letters, 226, 440 (1994).
29. P. M. Kozlowski, E. R. Davidson, “One-electron Properties of Molecules Calculated Using Second Order Multi-Reference Perturbation Theory”, International Journal of Quantum Chemistry, 53, 149 (1995).
30. P. M. Kozlowski, M. Dupuis, E. R. Davidson, “The Cope Rearrangement Revisited with Multireference Second Order Perturbation Theory“, Journal of the American Chemical Society, 117, 774-778 (1995).
31. P. M. Kozlowski, G. Rauhut, P. Pulay, “Potential Symmetry Breaking, Structure and Definite Vibrational Assignment for Azulene: Multiconfigurational and Density Functional Results”, The Journal of Chemical Physics, 103, 5650 (1995).
32. P. M. Kozlowski, M. Z. Zgierski, P. Pulay, “An Accurate In-Plane Force Field for Porphine: A Scaled Quantum Mechanical Study”, Chemical Physics Letters, 247, 379 (1995).
33. P. M. Kozlowski, A. A. Jarzecki, and P. Pulay, “Vibrational Assignment and Definite Harmonic Force Field for Porphine. I. Scaled Quantum Mechanical Results and Comparison with Empirical Force Field”, The Journal of Physical Chemistry, 100, 7007- (1996).
34. P. M. Kozlowski, A. A. Jarzecki, P. Pulay, X.-Y. Li, M. Z. Zgierski, “Vibrational Assignment and Definite Harmonic Force Field for Porphine. II. Comparison with Non-resonance Raman Data”, The Journal of Physical Chemistry, 100, 13985- (1996).
35. A. A. Jarzecki, P. M. Kozlowski, P. Pulay, B. H. Ye, X.-Y. Li, “Scaled Quantum Mechanical and Experimental Vibrational Spectra of Magnesium and Zinc Porphyrins”, Spectrochemica Acta A, 53, 1195- (1997).
36. J. Baker, P. M. Kozlowski, A. A. Jarzecki, P. Pulay, “The Inner-Hydrogen Migration in Free Base Porphyrin”, Theoretical Chemistry Accounts, 97, 59 (1997).
37. T. G. Spiro, P. M. Kozlowski, “Will the Real FeCO Please Stand Up?”, Journal of Biological Inorganic Chemistry (commentary), 2, 516-520 (1997).
38. P. M. Kozlowski, T. G. Spiro, A. Berces, M. Z. Zgierski, . “Low-lying Spin States of Iron(II)-Porphyrin” The Journal of Physical Chemistry B, 102, 2603-2608 (1998).
39. T. G. Spiro, P. M. Kozlowski, “Discordant Results on FeCO Deformability in Heme Proteins Reconciled by Density Functional Theory”, Journal of the American Chemical Society (communication), 120, 4524-4525 (1998).
40. Z. Smedarchina, M. Z. Zgierski, W. Siebrand, P. M. Kozlowski, “Dynamics of Tautomerism in Porphine: An Instanton Approach”, The Journal of Chemical Physics, 109, 1014- (1998).
41. R. Kumble, T. S. Rush III, M. E. Blackwood Jr., P. M. Kozlowski, T. G. Spiro, “Simulation of Non-Condon Enhancement and Interference Effects in the Resonance Raman Intensities of Metalloporphyrins”, The Journal of Physical Chemistry B, 102, 7280 (1998).
42. P. M. Kozlowski, M. Z. Zgierski, J. Baker, “The Inner-Hydrogen Migration and Ground State Structure of Porphycene”, The Journal of Chemical Physics, 109, 5905- (1998).
43. P. M. Kozlowski, P. Pulay, “The Unrestricted Natural Orbital-Restricted Active Space (UNO-RAS) method: Methodology and Computational Implementation”, Theoretical Chemistry Accounts 100, 12 (1998).
44. T. G. Spiro, P. M. Kozlowski, M. Z. Zgierski, “New Developments in the Calculation of Metalloporphyrins Raman Spectra via Density Functional Theory”, Journal of Raman Spectroscopy, 29, 869-879 (1998).
45. D. Qiu, S. Dasgupta, P. M. Kozlowski, W. A. Goddard III, T. G. Spiro, “Chromophore-in-Protein Modeling of the Structures and Resonance Raman Spectra for Type 1 Copper Proteins” Journal of the American Chemical Society, 120, 12791-12797 (1998).
46. P. M. Kozlowski, K. Wolinski, P. Pulay, B.-H. Ye, X.-Y. Li, “GIAO Nuclear Magnetic Shielding Tensors in Free Base Porphyrin and in Magnesium and Zinc Metalloporphyrins”, The Journal of Physical Chemistry A, 103, 420 (1999).
47. 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, “DFT-SQM Force-Field for Nickel Porphine: Intrinsic Ruffling”, The Journal of Physical Chemistry A, 103, 1357-1366 (1999).
48. G. Fleissner, P. M. Kozlowski, M. Vargek, J. W. Bryson, T. V. O'Halloran, T. G. Spiro, “UVRR Spectroscopy and Vibrational Analysis of Mercury Thiolate Compounds Resembling d10 Metal Binding Sites in Proteins”, Inorganic Chemistry, 38, 3523-3528 (1999).
49. K. M. Vogel, P. M. Kozlowski, M. Z. Zgierski, T. G. Spiro, “Determinants of the FeXO [X=C,N,O] Vibrational Frequencies in Heme Proteins and Models from Experiment and Density Functional Theory”, Journal of the American Chemical Society, 121, 9915-9921 (1999).
50. K. M. Vogel, P. M. Kozlowski, M. Z. Zgierski, T. G. Spiro, “Role of the Axial Ligand in Heme-CO Backbonding; DFT Analysis of Vibrational Data”, Inorganica Chimica Acta, 297, 11-17 (2000).
51. T. S. Rush III, P. M. Kozlowski, C. Piffat, M. Z. Zgierski, T. G. Spiro, “Computational Modeling of Metallporphyrin Structure and Vibrational Spectra: Porphyrin Ruffling in NiTPP”, The Journal of Physical Chemistry B, 104, 5020-5034 (2000).
52. P. M. Kozlowski, T. G. Spiro, M. Z. Zgierski, “DFT Study of Structure and Vibrations in Low-lying Spin States of Five-Coordinated Deoxyheme Model” The Journal of Physical Chemistry B, 104, 10659-10666 (2000).
53. T. Andruniow, M. Z. Zgierski, P. M. Kozlowski, “New Light on the Co-C Bond Activation in B12-Dependent Enzymes from Density Functional Theory”, Chemical Physics Letters, 331, 509-512 (2000).
54. T. Andruniow, M. Z. Zgierski, P. M. Kozlowski, “Density Functional Theory Analysis of Stereoelectronic Properties of Cobalamins”, The Journal of Physical Chemistry B, 104, 10921-10927 (2000).
55. T. Andruniow, M. Z. Zgierski, P. M. Kozlowski, “DFT-SQM Force Field for Cobalt Corrinoids”, Chemical Physics Letters, 331, 502-508 (2000).
56. P. M. Kozlowski, K. M. Vogel, M. Z. Zgierski, T. G. Spiro, “Steric Contributions to CO Binding in Heme Proteins: A Density Functional Analysis of FeCO Vibrations and Deformability”, Journal of Porphyrins and Phtalocyanins, 5, 312-322 (2001).
57. T. G. Spiro, P. M. Kozlowski, “Is The CO Adduct of Myoglobin Bent, and Does it Matter?”, Accounts of Chemical Research, 34, 137-144 (2001).
58. T. G. Spiro, M. Z. Zgierski, P. M. Kozlowski, “Stereoelectronic Factors in CO, NO and O2 Binding to Heme From Vibrational Spectroscopy and DFT”, Coordination Chemistry Review, 219-221, 923-936 (2001).
59. T. Andruniow, M. Z. Zgierski, P. M. Kozlowski, “Theoretical Determination of the Co-C Bond Energy Dissociation in Cobalamins”, Journal of the American Chemical Society (communication), 123, 2679-2680 (2001).
60. M. Freindorf, P. M. Kozlowski “Density Functional Theory Study of the Metal Coordination Center Domain of Fe(II)-Bleomycin”, The Journal of Physical Chemistry, J. Phys. Chem. A, 105, 7267-7272 (2001).
61. T. Andruniow, P. M. Kozlowski, M. Z. Zgierski, “Theoretical Analysis of Electronic Absorption Spectra of Vitamin B12 Models”, The Journal of Chemical Physics, 115, 7522-7533 (2001).
62. P. M. Kozlowski “Quantum Chemical Modeling of Co-C Bond Activation in B12-Dependent Enzymes”, Current Opinion in Chemical Biology, 5, 736-743 (2001).
63. L. K. Stoll, M. Z. Zgierski, P. M. Kozlowski, “Density Functional Theory Analysis of Nickel Octaethylporphyrin
Conformers”, The Journal of Physical Chemistry A, 106, 170-175 (2002).
64. T. Andruniow, M. Z. Zgierski, P. M. Kozlowski, “Vibrational Analysis of Methylcobalamin”, The Journal of Physical Chemistry A, 106, 1365-1373 (2002).
65. R. Schweitzer-Stenner, F. Eker, Q. Huang, K. Griebanow, P. A. Mroz, P. M. Kozlowski, “Structure Analysis of Dipeptides in Water by Exploring and Utilizing the Structural Sensitivity of Amide III by Polarized Visible Raman, FTIR-Spectroscopy and DFT Based Normal Coordinate Analysis”, The Journal of Physical Chemistry B, 106, 4294-4304 (2002).
66. C. M. Coyle, K. M. Vogel, T. S. Rusch III, P. M. Kozlowski, R. Williams, T. G. Spiro, Y. Dou, M. Ikeda-Saito, J. S. Olson, M. Z. Zgierski, “FeNO Structure in Distal Pocket Mutants of Myoglobin from Resonance Raman Spectroscopy”, Biochemistry, 42, 4896-4903 (2003).
67. L. K. Stoll, M. Z. Zgierski, P. M. Kozlowski, “Infrared Spectra of Nickel Octaethylporphyrin and Its Isotopomers Computed via Density Functional Theory-Scaled Quantum Mechanical (DFT-SQM) Method, The Journal of Physical Chemistry A, 107, 4165-4171 (2003).
68. C. A. Grapperhaus, Ming Li, Apurba K. Patra, S. Poturovic, P. M. Kozlowski, M. Z. Zgierski, M. S. Masuta, “Synthesis and Characterization of N2S3X-Fe models of Iron-Containing Nitrile Hydratase”. Inorganic Chemistry, 42, 4382-4388 (2003).
69. M. Freindorf, P. M. Kozlowski. “A Combined Density Functional Theory and Molecular Mechanics Study of the Relationship between the Structure of Coenzyme B12 and its Binding to Methylmalonyl-CoA Mutase”. Journal of the American Chemical Society (communication) 126, 1928-1929 (2004).
70. T. Zemojtel, M. Rini, K. Heyne, T. Dandekar, E. T. J. Nibbering, P. M. Kozlowski. “NO bound Myoglobin: Structural diversity and dynamics of the NO ligand“, Journal of the American Chemical Society (communication) 126, 1930-1931 (2004).
71. C. A. Grapperhaus, C. S. Mullins, P. M. Kozlowski, M. S. Mashuta. “Synthesis and Oxygenation of a Nickel(II) and Zinc(II) Dithiolate: An Experimental and Theoretical Comparison”. Inorganic Chemistry, 43, 2859-2866 (2004).
72. S. Patchkovski, P. M. Kozlowski, M. Z. Zgierski, “Theoretical Analysis of Singlet and Triplet Excited States of Nickel Poprphyrins”. The Journal of Chemical Physics, 121, 1317-1324 (2004).
73. P. M. Kozlowski, M. Z. Zgierski. “Stereoelectronic Properties of Cobalamins: Electronic and Steric Influence of Trans Axial Base” The Journal of Physical Chemistry B, 108, 14163-14170 (2004).
74. T. Andruniow, J. Kuta, M. Z. Zgierski, P. M. Kozlowski. "Molecular orbital analysis of anomalous trans effect in cobalamins”. Chemical Physics Letters, 410, 410-416 (2005).
75. N. Verdal, P. M. Kozlowski, B. S. Hudson. “Inelastic Neutron Scattering Spectra of Free Base and Zinc Porphines: A Comparison with DFT-Based Vibrational Analysis”. The Journal of Physical Chemistry A, 109, 5724-5733 (2005).
76. P. M. Kozlowski, V. V. Nazarenko, A. A. Jarzecki. “DFT Analysis of Interligand Vibrations in Hydroperoxo Complex of Cobalt Bleomycin”. Inorganic Chemistry (Communication) 45, 1424-1426 (2006).
77. P. M. Kozlowski, J. Kuta, T. Ohta, T. Kitagawa. “Resonance Raman Enhancement of FeIV=O Stretch in High-Valent Iron Porphyrins: An Insight from TD-DFT Calculations” Journal of Bioinorganic Chemistry, 100, 744-750 (2006).
78. H. Hirao, S. Shaik, P. M. Kozlowski. “Theoretical Analysis of Structural and Electronic Properties of Metalloporphyrin –Cation Radicals”, The Journal of Physical Chemistry A, 110, 6091-6099 (2006).
79. C. S. Mullins, C. A. Grapperhaus, P. M. Kozlowski. “Density Functional Theory Investigations of NiN2S2 Reactivity as a Function of Nitrogen Donor Type and NH…S Hydrogen Bonding Inspired by Nickel-containing Superoxide Dismutase” Journal of Biological Inorganic Chemistry 11, 617-625 (2006).
80. P. M. Kozlowski, T. Andruniow, A. A. Jarzecki, M. Z. Zgierski, T. G. Spiro. “DFT Analysis of Co-Alkyl and Co-Adenosyl Vibrational Modes in B12-cofactors” Inorganic Chemistry 45, 5585-5590 (2006).
81. J. Kuta, S. Patchkovskii, M.Z. Zgierski, P.M. Kozlowski. “Performance of DFT in modeling electronic and structural properties of vitamin B12 derivatives”. Journal of Computational Chemistry, 27, 1429-1437 (2006).
82. D. Kumar, H. Hirao, S. Shaik, P. M. Kozlowski. “A Proton-Shuffle Mechanism of O-O Activation for the Formation of a High-Valent Oxo-Iron Species of Bleomycin”, Journal of the American Chemical Society 128, 16148-16158 (2006).
83. P. M. Kozlowski, T. Kamachi, T. Toraya, K. Yoshizawa, “Does Cob(II)alamin Act as a Conductor in Coenzyme B12 Dependent Mutases?”, Angewandte Chemie (International ed. in English) 46, 980-983 (2007).
84. K. Yoshizawa, T. Nakayama, T. Kamachi, P. M. Kozlowski, “Vibronic Interaction in Metalloporphyrin –Anion Radicals” The Journal of Physical Chemistry A 111, 852-857 (2007).
85. M. Jaworska, P. Lodowski, T. Andruniow, P. M. Kozlowski, “Photolysis of Methylcobalamin: Identification of the Relevant Excited States Involved in Co-C Scission”, The Journal of Physical Chemistry B (Letter), 111, 2419-2422 (2007).
86. C. Rovira, P. M. Kozlowski, “First Principles Study of Coenzyme B12. Crystal Packing Forces Effect on Axial Bond Lengths”, The Journal of Physical Chemistry B 111, 3251-3257 (2007).
87. C. A. Grapperhaus, P. M. Kozlowski, D. Kumar, H. F. Frye, K. B. Venna, S. Poturovic “Singlet Diradical Character of an Oxidized Ruthenium Trithiolate: Electronic Structure and Reactivity” Angewandte Chemie (International ed. in English) 46, 4085-4088 (2007).
88. P. M. Kozlowski, J. Kuta, W. Galezowski, “Reductive Cleavage Mechanism of Methylcobalamin: Elementary Steps of Co-C Bond Breaking”, The Journal of Physical Chemistry B 111, 7638-7645 (2007).
89. P. M. Kozlowski, Y. Shiota, S. Gomita, H. Seino, Y. Mizobe, K. Yoshizawa, “DFT Analisis of Cubane-Type FeIr3S4 Clusters. Dinitrogen Binding and Activation at the Thetrahedral Fe Site”, Bulletin of the Chemical Society of Japan 80, 2323-2328 (2007).
90. W. Galezowski, J. Kuta, P. M. Kozlowski, “DFT Study of Co-C Bond Cleavage in the Neutral and One-Electron-Reduced Methyl-Cobalt(III) Phthalocyanines”, The Journal of Physical Chemistry B, 112, 3177-3183 (2008).
91. T. Andruniow, M. Jaworska, P. Lodowski, M. Z. Zgierski, R. Dreos, L. Randaccio and P. M. Kozlowski, “Time-dependent density functional theory study of cobalt corrinoids: Electronically excited states of methylcobalamin”, The Journal of Chemical Physics, 129, 085101 (2008).
92. M. G. O’Toole, M. Kreso, P. M. Kozlowski, M. S. Mashuta C. A. Grapperhaus, “Spin-state Dependent Oxygen Sensitivity of Iron Dithiolates: Sulfur Oxygenation or Disulfide Formation”, Journal of Biological Inorganic Chemistry, 13, 1219-1230 (2008).
93. P. M. Kozlowski, J. R. Bingham, A. A. Jarzecki, “Theoretical Analysis of Core Size Effect in Metalloporphyrins” The Journal of Physical Chemistry A, (Sason Shaik Festschrift) 112, 12781-12788 (2008).
94. P. Lodowski, M. Jaworska, T. Andruniow, M. Kumar and P. M. Kozlowski, “Photolysis of Co-C bond in methyl- and ethylcobalamin: An insight from TD-DFT calculations” The Journal of Physical Chemistry B, 113, 6898-6909 (2009).
95. M. Kumar and P. M. Kozlowski, “Role of Tyrosine Residue in the Activation of Co-C Bond in Coenzyme B12-Dependent Enzymes: Another Case of Proton Coupled Electron Transfer? The Journal of Chemical Physics B (Letter), 113, 9050-9054 (2009).
96. T. Andruniow, M. Jaworska, P. Lodowski, M. Z. Zgierski, R. Dreos, L. Randaccio and P. M. Kozlowski, “Time-dependent density functional theory study of cobalt corrinoids: Electronically excited states of coenzyme B12”, The Journal of Chemical Physics, 131, 105105 (2009).
97. J. Kuta, J. Wuerges, L. Randaccio and P. M. Kozlowski, “Axial Bonding in Alkylcoalamins: DFT Analysis of the Inverse vs Normal Trans Influence”, The Journal of Physical Chemistry A, (Walter Thiel Festschrift), 113, 11604-11612 (2009).
98. P. M. Kozlowski, T. Kamachi, M. Kumar, T. Nakayama and K. Yoshizawa, "Theoretical Analysis of Diradical Nature of Adenosylcobalamin Cofactor–Tyrosine Complex in B12-Dependent Mutases: Inspiring PCET Driven Enzymatic Catalysis" The Journal of Physical Chemistry B, 114, 5928-5939 (2010).
99. M. Alfonso-Prieto, X. Biarnés, M. Kumar, C. Rovira and P. M. Kozlowski, “The Reductive Cleavage Mechanism of Co-C bond in Cobalamin-Dependent Methionine Synthase”, The Journal of Physical Chemistry B, 114, 12965-12971 (2010).
100. C. Masitas, M. Kumar, M. Mashuta, P. M. Kozlowski, C. Grapperhaus, “Controlled Sulfur Oxygenation of the Ruthenium Dithiolate (bmmp-TASN)RuPPh3 under Limiting O2 Conditions Yields Thiolato/Sulfinato, Sulfenato/Sulfinato, and Bis-Sulfinato Derivatives”, Inorganic Chemistry, 49, 10875-10881 (2010).
101. H. Solheim, K. Kornobis, K. Ruud, and P. M. Kozlowski “Electronically Excited States of Vitamin B12 and Methylcobalamin: Theoretical Analysis of Absorption, CD and MCD Data” The Journal of Physical Chemistry B, 115, 737-748 (2011).
102. K. Kornobis, N. Kumar, B. M. Wong. P. Lodowski, M. Jaworska, T. Andruniow, K. Ruud, and P.M. Kozlowski, “Excited States of Vitamin B12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated Ab Initio Methods”, The Journal of Physical Chemistry A, 115, 1280-1292 (2011).
103. N. Kumar, M. Alfonso-Prieto, C. Rovira, P Lodowski, M. Jaworska, and P. M. Kozlowski “Role of Axial Base in Modulation of Cob(I)alamin Electronic Properties: Insight from QM/MM, DFT and CASSCF Calculations”, Journal of Chemical Theory and Computation, 7, 1541-1551 (2011).
104. N. Kumar, P. Lodowski, M. Kumar, M. Jaworska and P.M. Kozlowski, "Electronic Structure of Cofactor-Substrate Reactant Complex Involved in the Methyl Transfer Reaction Catalyzed by Cobalamin-Dependent Methionine Synthase" The Journal of Physical Chemistry B 115, 6722-6731 (2011).
105. M. Kumar and P. M. Kozlowski, “A Biologically Relevant Co1+….H bond: Possible Implications in the Protein-induced Redox Tuning of Co2+/Co1+ Reduction” Angewandte Chemie (International ed. in English) 50, 8705-8707 (2011).
106. P. Lodowski, M. Jaworska, K. Kornobis, T. Andruniów, and P. M. Kozlowski, “Electronic and Structural Properties of Low-Lying Excited States of Vitamin B12”, The Journal of Physical Chemistry B, 115, 13304-13319 (2011).
107. P. M. Kozlowski, T. Kamachi, M. Kumar, K. Yoshizawa, “Initial Step of B12-Dependent Enzymatic Catalysis: Energetic Implications Regarding Involvement of One-electron Reduced Form of Adenosylcobalamin Cofactor", Journal of Biological Inorganic Chemistry, 17, 293-300 (2012).
108. P. M. Kozlowski, T. Kamachi, M. Kumar, K. Yoshizawa, “Reductive Reductive elimination pathway for homocysteine to methionine conversion in cobalamin-dependent Methionine Synthase” Journal of Biological Inorganic Chemistry, 17 611-619 (2012).
109. M. Kumar and P. M.
Kozlowski, “Corrin ring-induced redox tuning” ChemComm 48 4456-4458 (invited article) (2012).
110. N. Kumar, S. Liu and P. M. Kozlowski, “Charge Separation Propensity of the Coenzyme B12-Tyrosine Complex in Adenosylcobalamin-Dependent Methylmalonyl-CoA Mutase Enzyme”, The Journal of Physical Chemistry Letters 3, 1035-1038 (2012).
111. M. Kumar, N. Kumar, H. Hirao and P. M. Kozlowski, “Co2+/Co1+ Redox Tuning in Methyltransferases Induced by a Conformational Change at the Axial Ligand”, Inorganic Chemistry, 51, 5533-5538 (2012).
112. P. M. Kozlowski, M. Kumar, P. Piecuch, W. Li, N. P. Bauman, J. A. Hansen, P. Lodowski and M. Jaworska, “The Cobalt-Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations”, Journal of Chemical Theory and Computation, 8, 1870-1894 (2012).
113. M. Kumar, W. Galezowski and P. M. Kozlowski, “Computational Modeling of the Standard Reduction Potentials of B12-Cofactors”, International Journal of Quantum Chemistry, 113, 479-488 (2013).
114. M. Kumar and P. M. Kozlowski, “Why Hydroxocobalamin is Photocatalytically Active”, Chemical Physics Letters, 543, 133-136 (2012).
115. M. Kumar, H. Hirao and P. M. Kozlowski, “Co1+--H Interaction Inspired Alternate Coordination Geometries of Biologically Important Cob(I)alamin: Possible Structural and Mechanistic Consequences for Methyltransferases”, Journal of Biological Inorganic Chemistry, 17 1107-1121 (2012).
116. G. Balakrishnan, A. A. Jarzecki, Q. Wu, P. M. Kozlowski, D. Wang and T. G. Spiro, “Mode Recognition in UV Resonance Raman Spectra of Imidazole: Histidine Monitoring in Proteins” The Journal of Physical Chemistry B, 116, 9387-9395 (2012).
117. K. Kornobis, N. Kumar, P. Lodowski, M. Jaworska, P. Piecuch, J. J. Lutz, B. M. Wong and M. Kozlowski “Electronic Structure of the S1 State in Methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT Calculations”, Journal of Computational Chemistry, 113, 479-488 (2013).
118. K. Kornobis, K. Ruud and M. Kozlowski “Cob(I)alamin: Insight Into the Nature of Electronically Excited States Elucidated via Quantum Chemical Computations and Analysis of Absorption, CD and MCD Data” The Journal of Physical Chemistry A, 117, 863-876 (2013).
119. N. Kumar, J. Kuta, W. Galezowski and P. M. Kozlowski, “Electronic Structure of One-Electron-Oxidized Form of the Methylcobalamin Cofactor: Spin Density Distribution and Pseudo-Jahn-Teller Effect”, Inorganic Chemistry, 52, 1762-1771 (2013).
120. M. Kumar and P. M. Kozlowski, “Can the local enzyme scaffold act as an H-donor for a Co1+--H bond formation? The curious case of Methionine Synthase-bound cob(I)alamin”, Journal of Inorganic Biochemistry, 126, 26-34 (2013).
121. N. Kumar, P. M. Kozlowski, “Mechanistic Insights for the Formation of Organometallic Co-C Bond in the Methyl Transfer Reaction Catalyzed by Methionine Synthase” Journal of Physical Chemistry B 117 16044-16057 (2013).
122. H. Liu, K. Kornobis, P. Lodowski, M. Jaworska, P. M. Kozlowski “TD-DFT Insight into Photodissociation of Co-C Bond in Coenzyme B12” Frontiers in Theoretical and Computational Chemistry 1, (Article 41) 1-12 (2014).
123. T. B. Demisse, M. Repisky, H. Liu, K. Ruud, P. M. Kozlowski, “Cob(II)alamin: Relativisitic DFT Analysis of EPR Parameters” Journal of Chemical Theory and Computation, 10, 2125-2136 (2014).
124. P. Lodowski, M. Jaworska, T. Andruniow, B. D. Garabato, P. M. Kozlowski, “Mechanism of the S1 excited state internal conversion in vitamin B12”, Phys. Chem. Chem. Phys. Communication, 16, 18675-18679 (2014).
125. P. Lodowski, M. Jaworska, T. Andruniow, B. D. Garabato, P. M. Kozlowski, “Mechanism of Co-C Bond Photolysis in the Base-on Form of Methylcobalamin” Journal of Physical Chemistry A 118, 11718-11734 (2014).
126. P. Lodowski, M. Jaworska, B. D. Garabato, P. M. Kozlowski, “Mechanism of Co-C Bond Photolysis in Methylcobalamin: Influence of Axial Base” Journal of Physical Chemistry A, 119, 3913-3928 (2015).
127. J. Jaroszynska-Wolinska, B. D. Garabato, J. Alam, A. Reza, P. M. Kozlowski, “Structural and Electronic Properties of an [(Al2O3)4]+ Cluster”, Journal of Molecular Modeling 21 (7) 170-179 (2015).
128. T. E. Wiley, W. R. Miller, N. A. Miller, R. J. Sension, P. Lodowski, M. Jaworska, P. M. Kozlowski, “Photostability of Hydroxocobalamin: Ultrafast Excited State Dynamics and Computational Studies”, The Journal of Physical Chemistry Letters 7, 143-147 (2016).
129. B. Garabato, N. Kumar, P. Lodowski, M. Jaworska, P. M. Kozlowski, “Electronically excited states of cob(II)alamin: insides from CASSCF/XMCQDPT2 and TD-DFT calculations”, Phys. Chem. Chem. Phys. 18, 4513-4526 (2016).
130. P. M. Kozlowski, B. Garabato, P. Lodowski, M. Jaworska, “Photolytic properties of cobalamins: a theoretical perspective”, Dalton Transactions (Perspective) 45, 4457-4470 (2016). Invited Review Paper
131. T. Andruniów, P. Lodowski, B. D. Garabato, M. Jaworska, P. M. Kozlowski, “The Role of Spin-Orbit Coupling in the Photolysis of Methylcobalamin”, The Journal of Chemical Physics 144, 124305 (2016).
132. A. Z. Haddad, B. D. Garabato, P. M. Kozlowski, R. M. Buchanan, C. A Grapperhaus, “Beyond Metal-Hydrides: Non-transition-Metal and Metal-Free Ligand-Centered Electrocatalytic Hydrogen Evolution and Hydrogen Oxidation”, The Journal of American Chemical Society 138, 7844-7847 (2016).
133. B. D. Garabato, P. Lodowski, M. Jaworska, P. M. Kozlowski, “Mechanism of Co-C photodissociation in adenosylcobalamin”. Phys. Chem. Chem. Phys. 18, 19070-19082 (2016).
134. T. B. Demissie, Brady D. Garabato, Kenneth Ruud, P. M. Kozlowski, “Mercury Methylation by Cobalt Corrinoids: Relativistic Effects Dictate the Reaction Mechanism”, Angewandte Chemie International Edition (VIP status = Very important Paper) 55 (38), 11503-11506 (2016). (Highlights: “Relativistic Effects in Enzymes”, ChemistryViews, Published date: 14 September 2016, www.chemistryviews.org, also “Relativistic effects govern methyl transfer”, by Jyllian Kemsley, Chemical & Engineering News, Published September 19, 2016; Volume 94, Number 37, p. 8. www.cen.acs.org)
135. M. Kumar and P. M. Kozlowski, “Electronic and Structural Properties of Cob(I)alamin: Ramifications for B12-Dependent Processes”, Coordination Chemistry Reviews, 333, 71-81 (2017). Invited Review Paper.
136. N. A. Miller, A. Deb, R. Alonso-Mori, B. D. Garabato, J. M. Glownia, L. M. Kiefer, J. Koralek, M. Sikorski, K. G. Spears, T. E. Wiley, D. Zhu, P. M. Kozlowski, K. J. Kubarych, J. E. Penner-Hahn, R. J. Sension, “Polarized XANES Monitors Femtosecond Structural Evolution of Photoexcited Vitamin B12”, The Journal of American Chemical Society, 139 (5), 1894-1899 (2017).
137. W. Zhang, A. Z. Haddad, B. D. Garabato, P. M. Kozlowski, R. M. Buchanan, C. A. Grapperhaus, “Translation of Ligand-Centered HER Activity and Mechanism of a Rhenium-Thiolate from Solution to Modified Electrodes: A Combined Experimental and DFT Study”, Inorganic Chemistry, 56 (4), 2177-2187 (2017).
138. B. D. Garabato, P. Lodowski, M. Jaworska, P. M. Kozlowski, “Mechanism of Co-C Photodissociation in Adenosylcobalamin”. Phys. Chem. Chem. Phys., submitted (2017).