Pawel M. Kozlowski - Publications

Affiliations: 
Chemistry University of Louisville, Louisville, KY, United States 
Area:
General Chemistry

143 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
2022 Toda MJ, Lodowski P, Mamun AA, Kozlowski PM. Photoproduct formation in coenzyme B-dependent CarH via a singlet pathway. Journal of Photochemistry and Photobiology. B, Biology. 232: 112471. PMID 35644067 DOI: 10.1016/j.jphotobiol.2022.112471  0.742
2022 Ghosh AP, Toda MJ, Kozlowski PM. Photolytic properties of B-dependent enzymes: A theoretical perspective. Vitamins and Hormones. 119: 185-220. PMID 35337619 DOI: 10.1016/bs.vh.2022.01.012  0.382
2022 Ghosh AP, Lodowski P, Kozlowski PM. Aerobic photolysis of methylcobalamin: unraveling the photoreaction mechanism. Physical Chemistry Chemical Physics : Pccp. 24: 6093-6106. PMID 35212341 DOI: 10.1039/d1cp02013g  0.314
2021 Toda MJ, Lodowski P, Mamun AA, Kozlowski PM. Electronic and photolytic properties of hydridocobalamin. Journal of Photochemistry and Photobiology. B, Biology. 224: 112295. PMID 34548209 DOI: 10.1016/j.jphotobiol.2021.112295  0.721
2020 Toda MJ, Lodowski P, Thurman TM, Kozlowski PM. Light Mediated Properties of a Thiolato-Derivative of Vitamin B. Inorganic Chemistry. PMID 33211475 DOI: 10.1021/acs.inorgchem.0c02414  0.371
2020 Toda MJ, Mamun AA, Lodowski P, Kozlowski PM. Why is CarH photolytically active in comparison to other B-dependent enzymes? Journal of Photochemistry and Photobiology. B, Biology. 209: 111919. PMID 32615490 DOI: 10.1016/J.Jphotobiol.2020.111919  0.711
2020 Ghosh AP, Lodowski P, Bazarganpour A, Leks M, Kozlowski PM. Aerobic photolysis of methylcobalamin: structural and electronic properties of the Cbl-O-O-CH intermediate. Dalton Transactions (Cambridge, England : 2003). PMID 32142090 DOI: 10.1039/C9Dt03740C  0.378
2020 Mieda‐Higa K, Mamun AA, Ogura T, Kitagawa T, Kozlowski PM. Resonance Raman investigation of dithionite‐reduced cobalamin Journal of Raman Spectroscopy. 51: 1331-1342. DOI: 10.1002/Jrs.5909  0.436
2019 Miller NA, Michocki LB, Konar A, Alonso-Mori R, Deb A, Glownia JM, Sofferman DL, Song S, Kozlowski PM, Kubarych KJ, Penner-Hahn JE, Sension RJ. Ultrafast XANES Monitors Femtosecond Sequential Structural Evolution in Photoexcited Coenzyme B. The Journal of Physical Chemistry. B. PMID 31850761 DOI: 10.1021/Acs.Jpcb.9B09286  0.441
2019 Cronin SP, Mamun AA, Toda MJ, Mashuta MS, Losovyj Y, Kozlowski PM, Buchanan RM, Grapperhaus CA. Utilizing Charge Effects and Minimizing Intramolecular Proton Rearrangement to Improve the Overpotential of a Thiosemicarbazonato Zinc HER Catalyst. Inorganic Chemistry. PMID 31503487 DOI: 10.1021/Acs.Inorgchem.9B01912  0.661
2019 Ghosh AP, Mamun AA, Kozlowski PM. How does the mutation in the cap domain of methylcobalamin-dependent methionine synthase influence the photoactivation of the Co-C bond? Physical Chemistry Chemical Physics : Pccp. PMID 31495862 DOI: 10.1039/C9Cp01849B  0.712
2019 Michocki LB, Miller NA, Alonso-Mori R, Britz A, Deb A, Glownia JM, Kaneshiro AK, Konar A, Koralek J, Meadows JH, Sofferman DL, Song S, Toda MJ, van Driel TB, Kozlowski PM, et al. Probing the Excited State of Methylcobalamin Using Polarized Time-Resolved X-ray Absorption Spectroscopy. The Journal of Physical Chemistry. B. PMID 31290669 DOI: 10.1021/Acs.Jpcb.9B05854  0.393
2019 Mamun AA, Toda MJ, Lodowski P, Kozlowski PM. Photolytic Cleavage of Co-C Bond in Coenzyme B-Dependent Glutamate Mutase. The Journal of Physical Chemistry. B. PMID 30767501 DOI: 10.1021/Acs.Jpcb.8B07547  0.75
2019 Kumar N, Bucher D, Kozlowski PM. Mechanistic Implications of Reductive Co-C Bond Cleavage in B-Dependent Methylmalonyl CoA Mutase. The Journal of Physical Chemistry. B. PMID 30735049 DOI: 10.1021/Acs.Jpcb.8B10820  0.408
2019 Mamun AA, Toda MJ, Kozlowski PM. Can photolysis of the CoC bond in coenzyme B-dependent enzymes be used to mimic the native reaction? Journal of Photochemistry and Photobiology. B, Biology. 191: 175-184. PMID 30682691 DOI: 10.1016/J.Bpj.2018.11.396  0.723
2019 Ghosh AP, Lodowski P, Chmielowska A, Jaworska M, Kozlowski PM. Elucidating the mechanism of cob(I)alamin mediated methylation reactions by alkyl halides: SN2 or radical mechanism? Journal of Catalysis. 376: 32-43. DOI: 10.1016/J.Jcat.2019.06.036  0.347
2019 Toda MJ, Lodowski P, Mamun AA, Jaworska M, Kozlowski PM. Photolytic properties of the biologically active forms of vitamin B12 Coordination Chemistry Reviews. 385: 20-43. DOI: 10.1016/J.Ccr.2018.12.017  0.672
2019 Ghosh AP, Al Mamun A, Kozlowski PM. Light-Induced Activation of Organo-Metallic Co-C Bond in MeCbl-Dependent Methionine Synthase- QM/MM Study Biophysical Journal. 116: 67a-68a. DOI: 10.1016/J.Bpj.2018.11.408  0.336
2018 Ghosh AP, Mamun AA, Lodowski P, Jaworska M, Kozlowski PM. Mechanism of the photo-induced activation of CoC bond in methylcobalamin-dependent methionine synthase. Journal of Photochemistry and Photobiology. B, Biology. 189: 306-317. PMID 30447559 DOI: 10.1016/J.Jphotobiol.2018.09.015  0.746
2018 Jain R, Mamun AA, Buchanan RM, Kozlowski PM, Grapperhaus CA. Ligand-Assisted Metal-Centered Electrocatalytic Hydrogen Evolution upon Reduction of a Bis(thiosemicarbazonato)Ni(II) Complex. Inorganic Chemistry. PMID 30351080 DOI: 10.1021/acs.inorgchem.8b02110  0.654
2018 Wiley TE, Miller NA, Miller WR, Sofferman DL, Lodowski P, Toda MJ, Jaworska M, Kozlowski PM, Sension RJ. Off to the Races: Comparison of Excited State Dynamics in Vitamin B Derivatives Hydroxocobalamin and Aquocobalamin. The Journal of Physical Chemistry. A. PMID 30106572 DOI: 10.1021/Acs.Jpca.8B06103  0.472
2018 Lodowski P, Toda MJ, Ciura K, Jaworska M, Kozlowski PM. Photolytic Properties of Antivitamins B. Inorganic Chemistry. PMID 29912556 DOI: 10.1021/acs.inorgchem.8b00956  0.38
2018 Miller NA, Deb A, Alonso-Mori R, Glownia JM, Kiefer LM, Konar A, Michocki LB, Sikorski M, Sofferman DL, Song S, Toda MJ, Wiley TE, Zhu D, Kozlowski PM, Kubarych KJ, et al. Ultrafast X-ray Absorption Near Edge Structure Reveals Ballistic Excited State Structural Dynamics. The Journal of Physical Chemistry. A. PMID 29799204 DOI: 10.1021/Acs.Jpca.8B04223  0.314
2018 Mamun AA, Toda MJ, Lodowski P, Jaworska M, Kozlowski PM. Mechanism of Light Induced Radical Pair Formation in Coenzyme B12-Dependent Ethanolamine Ammonia-Lyase Acs Catalysis. 8: 7164-7178. DOI: 10.1021/Acscatal.8B00120  0.553
2017 Lodowski P, Ciura K, Toda MJ, Jaworska M, Kozlowski PM. Photodissociation of ethylphenylcobalamin antivitamin B12. Physical Chemistry Chemical Physics : Pccp. PMID 29125158 DOI: 10.1039/c7cp06589b  0.355
2017 Miller NA, Deb A, Alonso-Mori R, Garabato BD, Glownia JM, Kiefer LM, Koralek J, Sikorski M, Spears KG, Wiley TE, Zhu D, Kozlowski PM, Kubarych KJ, Penner-Hahn JE, Sension RJ. Polarized XANES Monitors Femtosecond Structural Evolution of Photoexcited Vitamin B12. Journal of the American Chemical Society. PMID 28135083 DOI: 10.1021/Jacs.6B11295  0.309
2017 Lebiedzińska A, Marszałł ML, Grembecka M, Czaja J, Szefer P, Kuta J, Garabato BD, Kozlowski PM. Detection of B6 Vitamers in Grain Products: Experimental and Computational Studies Food Analytical Methods. 11: 725-732. DOI: 10.1007/S12161-017-1045-5  0.313
2016 Demissie TB, Garabato BD, Ruud K, Kozlowski PM. Mercury Methylation by Cobalt Corrinoids: Relativistic Effects Dictate the Reaction Mechanism. Angewandte Chemie (International Ed. in English). PMID 27510509 DOI: 10.1002/Anie.201606001  0.33
2016 Garabato BD, Lodowski P, Jaworska M, Kozlowski PM. Mechanism of Co-C photodissociation in adenosylcobalamin. Physical Chemistry Chemical Physics : Pccp. PMID 27356617 DOI: 10.1039/C6Cp02136K  0.545
2016 Haddad AZ, Garabato BD, Kozlowski PM, Buchanan RM, Grapperhaus CA. Beyond Metal-Hydrides: Non-Transition-Metal and Metal-Free Ligand-Centered Electrocatalytic Hydrogen Evolution and Hydrogen Oxidation. Journal of the American Chemical Society. PMID 27326672 DOI: 10.1021/Jacs.6B04441  0.339
2016 Andruniów T, Lodowski P, Garabato BD, Jaworska M, Kozlowski PM. The role of spin-orbit coupling in the photolysis of methylcobalamin. The Journal of Chemical Physics. 144: 124305. PMID 27036446 DOI: 10.1063/1.4943184  0.421
2016 Kozlowski PM, Garabato BD, Lodowski P, Jaworska M. Photolytic properties of cobalamins: a theoretical perspective. Dalton Transactions (Cambridge, England : 2003). 45: 4457-70. PMID 26865262 DOI: 10.1039/C5Dt04286K  0.547
2016 Garabato BD, Kumar N, Lodowski P, Jaworska M, Kozlowski PM. Electronically excited states of cob(ii)alamin: insights from CASSCF/XMCQDPT2 and TD-DFT calculations. Physical Chemistry Chemical Physics : Pccp. PMID 26797317 DOI: 10.1039/C5Cp06439B  0.534
2015 Wiley TE, Miller WR, Miller NA, Sension RJ, Lodowski P, Jaworska M, Kozlowski PM. Photostability of Hydroxocobalamin: Ultrafast Excited State Dynamics and Computational Studies. The Journal of Physical Chemistry Letters. PMID 26655401 DOI: 10.1021/Acs.Jpclett.5B02333  0.383
2015 Jaroszynska-Wolinska J, Garabato BD, Alam J, Reza A, Kozlowski PM. Structural and electronic properties of an [(Al2O3)4](+) cluster. Journal of Molecular Modeling. 21: 170. PMID 26058736 DOI: 10.1007/S00894-015-2711-4  0.428
2015 Lodowski P, Jaworska M, Garabato BD, Kozlowski PM. Mechanism of Co-C bond photolysis in methylcobalamin: influence of axial base. The Journal of Physical Chemistry. A. 119: 3913-28. PMID 25837554 DOI: 10.1021/Jp5120674  0.536
2014 Demissie TB, Repisky M, Liu H, Ruud K, Kozlowski PM. Cob(II)alamin: Relativistic DFT Analysis of the EPR Parameters. Journal of Chemical Theory and Computation. 10: 2125-36. PMID 26580539 DOI: 10.1021/Ct400769T  0.436
2014 Lodowski P, Jaworska M, Andruniów T, Garabato BD, Kozlowski PM. Mechanism of Co-C bond photolysis in the base-on form of methylcobalamin. The Journal of Physical Chemistry. A. 118: 11718-34. PMID 25383645 DOI: 10.1021/Jp508513P  0.545
2014 Lodowski P, Jaworska M, Andruniów T, Garabato BD, Kozlowski PM. Mechanism of the S1 excited state internal conversion in vitamin B12. Physical Chemistry Chemical Physics : Pccp. 16: 18675-9. PMID 25078424 DOI: 10.1039/C4Cp02465F  0.462
2013 Liu H, Kornobis K, Lodowski P, Jaworska M, Kozlowski PM. TD-DFT insight into photodissociation of the Co-C bond in coenzyme B12. Frontiers in Chemistry. 1: 41. PMID 24790969 DOI: 10.3389/Fchem.2013.00041  0.823
2013 Kumar N, Kozlowski PM. Mechanistic insights for formation of an organometallic Co-C bond in the methyl transfer reaction catalyzed by methionine synthase. The Journal of Physical Chemistry. B. 117: 16044-57. PMID 24164324 DOI: 10.1021/Jp4093145  0.413
2013 Kumar M, Kozlowski PM. Can the local enzyme scaffold act as an H-donor for a Co(I)H bond formation? The curious case of methionine synthase-bound cob(I)alamin. Journal of Inorganic Biochemistry. 126: 26-34. PMID 23764826 DOI: 10.1016/J.Jinorgbio.2013.04.009  0.366
2013 Kumar N, Kuta J, Galezowski W, Kozlowski PM. Electronic structure of one-electron-oxidized form of the methylcobalamin cofactor: spin density distribution and pseudo-Jahn-teller effect. Inorganic Chemistry. 52: 1762-71. PMID 23360322 DOI: 10.1021/Ic3013443  0.47
2013 Kornobis K, Kumar N, Lodowski P, Jaworska M, Piecuch P, Lutz JJ, Wong BM, Kozlowski PM. Electronic structure of the S1 state in methylcobalamin: insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations. Journal of Computational Chemistry. 34: 987-1004. PMID 23335227 DOI: 10.1002/Jcc.23204  0.816
2013 Kornobis K, Ruud K, Kozlowski PM. 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: 863-76. PMID 23281629 DOI: 10.1021/Jp310446C  0.819
2013 Kumar M, Galezowski W, Kozlowski PM. Computational modeling of standard reduction potentials of B12 cofactors International Journal of Quantum Chemistry. 113: 479-488. DOI: 10.1002/Qua.24155  0.43
2012 Kozlowski PM, Kumar M, Piecuch P, Li W, Bauman NP, Hansen JA, Lodowski P, Jaworska M. 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: 1870-94. PMID 26593822 DOI: 10.1021/Ct300170Y  0.472
2012 Kumar N, Liu S, Kozlowski PM. Charge Separation Propensity of the Coenzyme B12-Tyrosine Complex in Adenosylcobalamin-Dependent Methylmalonyl-CoA Mutase Enzyme. The Journal of Physical Chemistry Letters. 3: 1035-8. PMID 26286568 DOI: 10.1021/Jz300102S  0.446
2012 Kumar M, Hirao H, Kozlowski PM. Co+-H interaction inspired alternate coordination geometries of biologically important cob(I)alamin: possible structural and mechanistic consequences for methyltransferases. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 17: 1107-21. PMID 22872137 DOI: 10.1007/S00775-012-0924-X  0.416
2012 Balakrishnan G, Jarzecki AA, Wu Q, Kozlowski PM, Wang D, Spiro TG. Mode recognition in UV resonance Raman spectra of imidazole: histidine monitoring in proteins. The Journal of Physical Chemistry. B. 116: 9387-95. PMID 22779777 DOI: 10.1021/Jp305083T  0.552
2012 Kumar M, Kumar N, Hirao H, Kozlowski PM. Co2+/Co+ redox tuning in methyltransferases induced by a conformational change at the axial ligand. Inorganic Chemistry. 51: 5533-8. PMID 22548450 DOI: 10.1021/Ic201970K  0.446
2012 Kumar M, Kozlowski PM. Corrin ring-induced redox tuning. Chemical Communications (Cambridge, England). 48: 4456-8. PMID 22453501 DOI: 10.1039/C2Cc30529A  0.41
2012 Kozlowski PM, Kamachi T, Kumar M, Yoshizawa K. Reductive elimination pathway for homocysteine to methionine conversion in cobalamin-dependent methionine synthase. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 17: 611-9. PMID 22358333 DOI: 10.1007/S00775-012-0881-4  0.358
2012 Kozlowski PM, Kamachi T, Kumar M, Yoshizawa K. Initial step of B12-dependent enzymatic catalysis: energetic implications regarding involvement of the one-electron-reduced form of adenosylcobalamin cofactor. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 17: 293-300. PMID 22033630 DOI: 10.1007/S00775-011-0850-3  0.457
2012 Balakrishnan G, Jarzecki AA, Wu Q, Kozlowski PM, Wang D, Spiro TG. Mode recognition in UV resonance Raman spectra of imidazole: Histidine monitoring in proteins Journal of Physical Chemistry B. 116: 9387-9395. DOI: 10.1021/jp305083t  0.391
2012 Kumar M, Kozlowski PM. Why hydroxocobalamin is photocatalytically active? Chemical Physics Letters. 543: 133-136. DOI: 10.1016/J.Cplett.2012.06.007  0.446
2011 Kumar N, Alfonso-Prieto M, Rovira C, Lodowski P, Jaworska M, Kozlowski PM. Role of the Axial Base in the Modulation of the Cob(I)alamin Electronic Properties: Insight from QM/MM, DFT, and CASSCF Calculations. Journal of Chemical Theory and Computation. 7: 1541-51. PMID 26610143 DOI: 10.1021/Ct200065S  0.495
2011 Lodowski P, Jaworska M, Kornobis K, Andruniów T, Kozlowski PM. Electronic and structural properties of low-lying excited states of vitamin B12. The Journal of Physical Chemistry. B. 115: 13304-19. PMID 21894986 DOI: 10.1021/Jp200911Y  0.821
2011 Kumar N, Jaworska M, Lodowski P, Kumar M, Kozlowski PM. 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: 6722-31. PMID 21539330 DOI: 10.1021/Jp200945A  0.498
2011 Kornobis K, Kumar N, Wong BM, Lodowski P, Jaworska M, Andruniów T, Ruud K, Kozlowski PM. Electronically 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: 1280-92. PMID 21280654 DOI: 10.1021/Jp110914Y  0.81
2011 Solheim H, Kornobis K, Ruud K, Kozlowski PM. Electronically excited states of vitamin B12 and methylcobalamin: theoretical analysis of absorption, CD, and MCD data. The Journal of Physical Chemistry. B. 115: 737-48. PMID 21171660 DOI: 10.1021/Jp109793R  0.806
2010 Masitas CA, Kumar M, Mashuta MS, Kozlowski PM, Grapperhaus CA. Controlled sulfur oxygenation of the ruthenium dithiolate (4,7-bis-(2'-methyl-2'-mercaptopropyl)-1-thia-4,7-diazacyclononane)RuPPh(3) under limiting O(2) conditions yields thiolato/sulfinato, sulfenato/sulfinato, and bis-sulfinato derivatives. Inorganic Chemistry. 49: 10875-81. PMID 20973591 DOI: 10.1021/Ic101221Z  0.339
2010 Alfonso-Prieto M, Biarnés X, Kumar M, Rovira C, Kozlowski PM. Reductive cleavage mechanism of Co-C bond in cobalamin-dependent methionine synthase. The Journal of Physical Chemistry. B. 114: 12965-71. PMID 20853870 DOI: 10.1021/Jp1043738  0.43
2010 Kozlowski PM, Kamachi T, Kumar M, Nakayama T, Yoshizawa K. Theoretical analysis of the diradical nature of adenosylcobalamin cofactor-tyrosine complex in B12-dependent mutases: inspiring PCET-driven enzymatic catalysis. The Journal of Physical Chemistry. B. 114: 5928-39. PMID 20387785 DOI: 10.1021/Jp100573B  0.427
2009 Kuta J, Wuerges J, Randaccio L, Kozlowski PM. Axial bonding in alkylcobalamins: DFT analysis of the inverse versus normal trans influence. The Journal of Physical Chemistry. A. 113: 11604-12. PMID 19848426 DOI: 10.1021/Jp901397P  0.453
2009 Kumar M, Kozlowski PM. 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 Physical Chemistry. B. 113: 9050-4. PMID 19534491 DOI: 10.1021/Jp903878Y  0.448
2009 Lodowski P, Jaworska M, Andruniów T, Kumar M, Kozlowski PM. Photodissociation of Co-C bond in methyl- and ethylcobalamin: an insight from TD-DFT calculations. The Journal of Physical Chemistry. B. 113: 6898-909. PMID 19374399 DOI: 10.1021/Jp810223H  0.543
2009 Andruniów T, Jaworska M, Lodowski P, Zgierski MZ, Dreos R, Randaccio L, Kozlowski PM. Time-dependent density functional theory study of cobalt corrinoids: Electronically excited states of coenzyme B12 Journal of Chemical Physics. 131. DOI: 10.1063/1.3190326  0.53
2008 Andruniów T, Jaworska M, Lodowski P, Zgierski MZ, Dreos R, Randaccio L, Kozlowski PM. Time-dependent density functional theory study of cobalt corrinoids: Electronically excited states of methylcobalamin. The Journal of Chemical Physics. 129: 085101. PMID 19044851 DOI: 10.1063/1.2956836  0.573
2008 Kozlowski PM, Bingham JR, Jarzecki AA. Theoretical analysis of core size effect in metalloporphyrins. The Journal of Physical Chemistry. A. 112: 12781-8. PMID 18754605 DOI: 10.1021/Jp801696C  0.375
2008 O'Toole MG, Kreso M, Kozlowski PM, Mashuta MS, Grapperhaus CA. Spin-state-dependent oxygen sensitivity of iron dithiolates: sulfur oxygenation or disulfide formation. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 13: 1219-30. PMID 18633652 DOI: 10.1007/S00775-008-0405-4  0.366
2008 Galezowski W, Kuta J, Kozlowski PM. DFT study of Co-C bond cleavage in the neutral and one-electron-reduced alkyl-cobalt(III) phthalocyanines. The Journal of Physical Chemistry. B. 112: 3177-83. PMID 18271575 DOI: 10.1021/Jp0769678  0.516
2007 Kozlowski PM, Kuta J, Galezowski W. Reductive cleavage mechanism of methylcobalamin: elementary steps of Co-C bond breaking. The Journal of Physical Chemistry. B. 111: 7638-45. PMID 17567060 DOI: 10.1021/Jp066972W  0.501
2007 Grapperhaus CA, Kozlowski PM, Kumar D, Frye HN, Venna KB, Poturovic S. Singlet diradical character of an oxidized ruthenium trithiolate: electronic structure and reactivity. Angewandte Chemie (International Ed. in English). 46: 4085-8. PMID 17450515 DOI: 10.1002/Anie.200700297  0.31
2007 Rovira C, Kozlowski PM. First principles study of coenzyme B12. Crystal packing forces effect on axial bond lengths. The Journal of Physical Chemistry. B. 111: 3251-7. PMID 17388442 DOI: 10.1021/Jp0660029  0.432
2007 Jaworska M, Lodowski P, Andruniów T, Kozlowski PM. Photolysis of methylcobalamin: identification of the relevant excited states involved in Co-C bond scission. The Journal of Physical Chemistry. B. 111: 2419-22. PMID 17309292 DOI: 10.1021/Jp0685840  0.528
2007 Yoshizawa K, Nakayama T, Kamachi T, Kozlowski PM. Vibronic interaction in metalloporphyrin pi-anion radicals. The Journal of Physical Chemistry. A. 111: 852-7. PMID 17266225 DOI: 10.1021/Jp0666479  0.444
2006 Kumar D, Hirao H, Shaik S, Kozlowski PM. Proton-shuffle mechanism of O-O activation for formation of a high-valent oxo-iron species of bleomycin. Journal of the American Chemical Society. 128: 16148-58. PMID 17165768 DOI: 10.1021/Ja064611O  0.314
2006 Kozlowski PM, Andruniow T, Jarzecki AA, Zgierski MZ, Spiro TG. DFT analysis of co-alkyl and co-adenosyl vibrational modes in B 12-cofactors Inorganic Chemistry. 45: 5585-5590. PMID 16813422 DOI: 10.1021/Ic052069J  0.585
2006 Kuta J, Patchkovskii S, Zgierski MZ, Kozlowski PM. Performance of DFT in modeling electronic and structural properties of cobalamins. Journal of Computational Chemistry. 27: 1429-37. PMID 16807975 DOI: 10.1002/Jcc.20454  0.475
2006 Mullins CS, Grapperhaus CA, Kozlowski PM. Density functional theory investigations of NiN2S2 reactivity as a function of nitrogen donor type and N-H⋯S hydrogen bonding inspired by nickel-containing superoxide dismutase Journal of Biological Inorganic Chemistry. 11: 617-625. PMID 16724228 DOI: 10.1007/S00775-006-0109-6  0.447
2006 Hirao H, Shaik S, Kozlowski PM. Theoretical analysis of the structural and electronic properties of metalloporphyrin pi-cation radicals. The Journal of Physical Chemistry. A. 110: 6091-9. PMID 16671680 DOI: 10.1021/Jp0558066  0.443
2006 Kozlowski PM, Kuta J, Ohta T, Kitagawa T. Resonance Raman enhancement of FeIV=O stretch in high-valent iron porphyrins: an insight from TD-DFT calculations. Journal of Inorganic Biochemistry. 100: 744-50. PMID 16529819 DOI: 10.1016/J.Jinorgbio.2006.01.021  0.411
2006 Kozlowski PM, Nazarenko VV, Jarzecki AA. DFT analysis of interligand vibrations in a hydroperoxo complex of cobalt bleomycin. Inorganic Chemistry. 45: 1424-6. PMID 16471949 DOI: 10.1021/Ic051629B  0.38
2005 Verdal N, Kozlowski PM, Hudson BS. Inelastic neutron scattering spectra of free base and zinc porphines: a comparison with DFT-based vibrational analysis. The Journal of Physical Chemistry. A. 109: 5724-33. PMID 16833905 DOI: 10.1021/Jp0507795  0.429
2005 Andruniow T, Kuta J, Zgierski MZ, Kozlowski PM. Molecular orbital analysis of anomalous trans effect in cobalamins Chemical Physics Letters. 410: 410-416. DOI: 10.1016/J.Cplett.2005.04.111  0.4
2004 Patchkovskii S, Kozlowski PM, Zgierski MZ. Theoretical analysis of singlet and triplet excited states of nickel porphyrins. The Journal of Chemical Physics. 121: 1317-24. PMID 15260674 DOI: 10.1063/1.1762875  0.444
2004 Grapperhaus CA, Mullins CS, Kozlowski PM, Mashuta MS. Synthesis and oxygenation of a nickel(II) and zinc(II) dithiolate: an experimental and theoretical comparison. Inorganic Chemistry. 43: 2859-66. PMID 15106973 DOI: 10.1021/Ic035205Y  0.361
2004 Zemojtel T, Rini M, Heyne K, Dandekar T, Nibbering ETJ, Kozlowski PM. NO-Bound Myoglobin: Structural Diversity and Dynamics of the NO Ligand Journal of the American Chemical Society. 126: 1930-1931. PMID 14971914 DOI: 10.1021/Ja039086X  0.358
2004 Freindorf M, Kozlowski PM. 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. 126: 1928-9. PMID 14971913 DOI: 10.1021/Ja028473O  0.454
2004 Kozlowski PM, Zgierski MZ. Electronic and steric influence of trans axial base on the stereoelectronic properties of cobalamins Journal of Physical Chemistry B. 108: 14163-14170. DOI: 10.1021/Jp040373C  0.462
2003 Grapperhaus CA, Li M, Patra AK, Poturovic S, Kozlowski PM, Zgierski MZ, Mashuta MS. Synthesis and characterization of N2S3X-Fe models of iron-containing nitrile hydratase. Inorganic Chemistry. 42: 4382-8. PMID 12844310 DOI: 10.1021/Ic026239T  0.31
2003 Coyle CM, Vogel KM, Rush TS, Kozlowski PM, Williams R, Spiro TG, Dou Y, Ikeda-Saito M, Olson JS, Zgierski MZ. FeNO structure in distal pocket mutants of myoglobin based on resonance Raman spectroscopy. Biochemistry. 42: 4896-903. PMID 12718530 DOI: 10.1021/Bi026395B  0.578
2003 Stoll LK, Zgierski MZ, Kozlowski PM. Infrared spectra of nickel octaethylporphyrin and its isotopomers computed via density functional theory-scaled quantum mechanical (DFT-SQM) method Journal of Physical Chemistry A. 107: 4165-4171. DOI: 10.1021/Jp022398M  0.423
2002 Schweitzer-Stenner R, Eker F, Huang Q, Griebenow K, Mroz PA, Kozlowski PM. 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 Journal of Physical Chemistry B. 106: 4294-4304. DOI: 10.1021/Jp0137118  0.38
2002 Andruniow T, Zgierski MZ, Kozlowski PM. Vibrational analysis of methylcobalamin Journal of Physical Chemistry A. 106: 1365-1373. DOI: 10.1021/Jp013271K  0.354
2002 Stoll LK, Zgierski MZ, Kozlowski PM. Density functional theory analysis of nickel octaethylporphyrin ruffling Journal of Physical Chemistry A. 106: 170-175. DOI: 10.1021/Jp012416K  0.43
2001 Kozlowski PM. Quantum chemical modeling of Co-C bond activation in B12-dependent enzymes Current Opinion in Chemical Biology. 5: 736-743. PMID 11738186 DOI: 10.1016/S1367-5931(01)00273-3  0.42
2001 Andruniow T, Zgierski MZ, Kozlowski PM. Theoretical determination of the Co-C bond energy dissociation in cobalamins Journal of the American Chemical Society. 123: 2679-2680. PMID 11456944 DOI: 10.1021/Ja0041728  0.395
2001 Spiro TG, Kozlowski PM. Is the CO adduct of myoglobin bent, and does it matter? Accounts of Chemical Research. 34: 137-144. PMID 11263872 DOI: 10.1021/Ar000108J  0.497
2001 Andruniow T, Kozlowski PM, Zgierski MZ. Theoretical analysis of electronic absorption spectra of vitamin B12 models Journal of Chemical Physics. 115: 7522-7533. DOI: 10.1063/1.1405436  0.5
2001 Freindorf M, Kozlowski PM. DFT study of the metal coordination center domain of Fe(II)-bleomycin Journal of Physical Chemistry A. 105: 7267-7272. DOI: 10.1021/Jp010406D  0.445
2001 Spiro TG, Zgierski MZ, Kozlowski PM. Stereoelectronic factors in CO, NO and O2 binding to heme from vibrational spectroscopy and DFT analysis Coordination Chemistry Reviews. 219: 923-936. DOI: 10.1016/S0010-8545(01)00384-8  0.518
2001 Kozlowski PM, Vogel KM, Zgierski MZ, Spiro TG. Steric contributions to CO binding in heme proteins: A density functional analysis of FeCO vibrations and deformability Journal of Porphyrins and Phthalocyanines. 5: 312-322. DOI: 10.1002/Jpp.318  0.565
2000 Kozlowski PM, Spiro TG, Zgierski MZ. DFT study of structure and vibrations in low-lying spin states of five-coordinated deoxyheme model Journal of Physical Chemistry B. 104: 10659-10666. DOI: 10.1021/Jp001463U  0.523
2000 Andruniow T, Zgierski MZ, Kozlowski PM. Density functional theory analysis of stereoelectronic properties of cobalamins Journal of Physical Chemistry B. 104: 10921-10927. DOI: 10.1021/Jp000810X  0.453
2000 Rush TS, Kozlowski PM, Piffat CA, Rumble R, Zgierski MZ, Spiro TG. Computational Modeling of Metalloporphyrin Structure and Vibrational Spectra: Porphyrin Ruffling in NiTPP Journal of Physical Chemistry B. 104: 5020-5034. DOI: 10.1021/Jp000266S  0.607
2000 Vogel KM, Kozlowski PM, Zgierski MZ, Spiro TG. Role of the axial ligand in heme-CO backbonding; DFT analysis of vibrational data Inorganica Chimica Acta. 297: 11-17. DOI: 10.1016/S0020-1693(99)00253-4  0.569
2000 Andruniow T, Zgierski MZ, Kozlowski PM. New light on the Co-C bond activation in B12 -dependent enzymes from density functional theory Chemical Physics Letters. 331: 509-512. DOI: 10.1016/S0009-2614(00)01211-2  0.455
2000 Andruniow T, Zgierski MZ, Kozlowski PM. DFT-SQM force field for cobalt corrinoids Chemical Physics Letters. 331: 502-508. DOI: 10.1016/S0009-2614(00)01210-0  0.427
1999 Fleissner G, Kozlowski PM, Vargek M, Bryson JW, O'Halloran TV, Spiro TG. UVRR Spectroscopy and Vibrational Analysis of Mercury Thiolate Compounds Resembling d(10) Metal Binding Sites in Proteins. Inorganic Chemistry. 38: 3523-3528. PMID 11671099 DOI: 10.1021/Ic9810384  0.601
1999 Kozlowski PM, Wolinski K, Pulay P, Ye B, Li X. Giao Nuclear Magnetic Shielding Tensors In Free Base Porphyrin And In Magnesium And Zinc Metalloporphyrins Journal of Physical Chemistry A. 103: 420-425. DOI: 10.1021/Jp9829288  0.403
1999 Kozlowski PM, Rush TS, Jarzecki AA, Zgierski MZ, Chase B, Piffat C, Ye BH, Li XY, Pulay P, Spiro TG. DFT-SQM Force Field for Nickel Porphine: Intrinsic Ruffling Journal of Physical Chemistry A. 103: 1347-1356. DOI: 10.1021/Jp9819700  0.564
1999 Kozlowski PM, Rush TS, Jarzecki AA, Zgierski MZ, Chase B, Piffat C, Ye B, Li X, Pulay P, Spiro TG. DFT-SQM Force Field for Nickel Porphine:  Intrinsic Ruffling The Journal of Physical Chemistry A. 103: 1357-1366. DOI: 10.1021/jp9819700  0.353
1999 Vogel KM, Kozlowski PM, Zgierski MZ, Spiro TG. Determinants of the FeXo (X = C, N, O) vibrational frequencies in heme adducts from experiment and density functional theory Journal of the American Chemical Society. 121: 9915-9921. DOI: 10.1021/Ja990042R  0.608
1999 Fleissner G, Kozlowski PM, Vargek M, Bryson JW, O'Halloran TV, Spiro TG. UVRR spectroscopy and vibrational analysis of mercury thiolate compounds resembling d10 metal binding sites in proteins Inorganic Chemistry. 38: 3523-3528. DOI: 10.1021/ic9810384  0.393
1999 Kozlowski PM, Rush TS, Jarzecki AA, Zgierski MZ, Chase B, Piffat C, Ye BH, Li XY, Pulay P, Spiro TG. DFT-SQM Force Field for Nickel Porphine: Intrinsic Ruffling Journal of Physical Chemistry A. 103: 1347-1356.  0.353
1998 Kozlowski PM, Zgierski MZ, Baker J. The inner-hydrogen migration and ground-state structure of porphycene Journal of Chemical Physics. 109: 5905-5913. DOI: 10.1063/1.477213  0.42
1998 Smedarchina Z, Zgierski MZ, Siebrand W, Kozlowski PM. Dynamics of tautomerism in porphine: An instanton approach Journal of Chemical Physics. 109: 1014-1024. DOI: 10.1063/1.476644  0.434
1998 Kumble R, Rush TS, Blackwood ME, Kozlowski PM, Spiro TG. Simulation of non-condon enhancement and interference effects in the resonance raman intensities of metalloporphyrins Journal of Physical Chemistry B. 102: 7280-7286. DOI: 10.1021/Jp9811225  0.539
1998 Kozlowski PM, Spiro TG, Bérces A, Zgierski MZ. Low-lying spin states of iron(II) porphine Journal of Physical Chemistry B. 102: 2603-2608. DOI: 10.1021/Jp973346D  0.454
1998 Spiro TG, KozlowsKi PM. Discordant results on FeCO deformability in heme proteins reconciled by density functional theory Journal of the American Chemical Society. 120: 4524-4525. DOI: 10.1021/Ja9732946  0.483
1998 Qiu D, Dasgupta S, Kozlowski PM, Goddard WA, Spiro TG. 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. DOI: 10.1021/Ja964472I  0.726
1998 Kozlowski PM, Pulay P. The unrestricted natural orbital-restricted active space method: Methodology and implementation Theoretical Chemistry Accounts. 100: 12-20. DOI: 10.1007/S002140050361  0.314
1998 Spiro TG, Kozlowski PM, Zgierski MZ. New developments in the calculation of metalloporphyrin Raman spectra via density functional theory Journal of Raman Spectroscopy. 29: 869-879. DOI: 10.1002/(Sici)1097-4555(199810/11)29:10/11<869::Aid-Jrs331>3.0.Co;2-T  0.61
1997 Jarzȩcki AA, Kozlowski PM, Pulay P, Ye B, Li X. Scaled quantum mechanical and experimental vibrational spectra of magnesium and zinc porphyrins Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 53: 1195-1209. DOI: 10.1016/S1386-1425(96)01870-7  0.427
1997 Spiro TG, Kozlowski PM. Will the real FeCO please stand up? Journal of Biological Inorganic Chemistry. 2: 516-520. DOI: 10.1007/S007750050164  0.547
1997 Baker J, Kozlowski PM, Jarzecki AA, Pulay P. The inner-hydrogen migration in free base porphyrin Theoretical Chemistry Accounts. 97: 59-66. DOI: 10.1007/S002140050237  0.363
1997 Jarzȩcki AA, Kozlowski PM, Pulay P, Ye BH, Li XY. Scaled quantum mechanical and experimental vibrational spectra of magnesium and zinc porphyrins Spectrochimica Acta - Part a: Molecular and Biomolecular Spectroscopy. 53: 1195-1209.  0.328
1996 Kozlowski PM, Jarzecki AA, Pulay P, Li X, Zgierski MZ. Vibrational Assignment and Definite Harmonic Force Field for Porphine. 2. Comparison with Nonresonance Raman Data The Journal of Physical Chemistry. 100: 13985-13992. DOI: 10.1021/Jp9612902  0.382
1996 Kozlowski PM, Jarzȩcki AA, Pulay P. 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. DOI: 10.1021/Jp953619+  0.369
1996 Kozlowski PM, Adamowicz L. Lifetime of positronium molecule. study with boys' explicitly correlated gaussians Journal of Physical Chemistry. 100: 6266-6271. DOI: 10.1021/Jp9528166  0.377
1995 Kozlowski PM, Rauhut G, Pulay P. Potential symmetry breaking, structure and definite vibrational assignment for azulene: Multiconfigurational and density functional results The Journal of Chemical Physics. 103: 5650-5661. DOI: 10.1063/1.470547  0.498
1995 Kozlowski PM, Zgierski MZ, Pulay P. An accurate in-plane force field for porphine. A scaled quantum mechanical study Chemical Physics Letters. 247: 379-385. DOI: 10.1016/S0009-2614(95)01247-8  0.416
1995 Kozlowski PM, Adamowicz L. Matrix elements for Ĵ2 and Ĵz operators over explicitly correlated Cartesian Gaussian functions International Journal of Quantum Chemistry. 55: 367-376. DOI: 10.1002/Qua.560550502  0.304
1995 Kozlowski PM, Adamowicz L. Effctive nonadiabatic calculations on the ground state of the HD+ molecule International Journal of Quantum Chemistry. 55: 245-250. DOI: 10.1002/Qua.560550305  0.402
1994 Zhang Z, Kozlowski PM, Adamowicz L. Newton–Raphson optimization of the explicitly correlated Gaussian functions for calculations of the ground state of the helium atom Journal of Computational Chemistry. 15: 54-60. DOI: 10.1002/Jcc.540150107  0.367
1993 Kozlowski PM, Adamowicz L. Nonadiabatic variational calculations for the ground state of the positronium molecule. Physical Review. A. 48: 1903-1908. PMID 9909805 DOI: 10.1103/Physreva.48.1903  0.384
1993 Kozlowski PM, Adamowicz L. Equivalent quantum approach to nuclei and electrons in molecules Chemical Reviews. 93: 2007-2022. DOI: 10.1021/Cr00022A003  0.302
1993 Schwegler E, Kozlowski PM, Adamowicz L. Application of explicitly correlated Gaussian functions for calculations of the ground state of the beryllium atom Journal of Computational Chemistry. 14: 566-570. DOI: 10.1002/Jcc.540140509  0.416
1992 Kozlowski PM, Adamowicz L. Newton-Raphson optimization of the many-body nonadiabatic wave function expressed in terms of explicitly correlated Gaussian functions The Journal of Chemical Physics. 97: 5063-5073. DOI: 10.1063/1.463827  0.309
1992 Kozlowski PM, Adamowicz L. 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. DOI: 10.1063/1.462259  0.337
1991 Kozlowski PM, Adamowicz L. An effective method for generating nonadiabatic many-body wave function using explicitly correlated Gaussian-type functions The Journal of Chemical Physics. 95: 6681-6698. DOI: 10.1063/1.461538  0.32
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