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185 related items for PubMed ID: 21894986

  • 1. Electronic and structural properties of low-lying excited states of vitamin B12.
    Lodowski P, Jaworska M, Kornobis K, Andruniów T, Kozlowski PM.
    J Phys Chem B; 2011 Nov 17; 115(45):13304-19. PubMed ID: 21894986
    [Abstract] [Full Text] [Related]

  • 2. Photodissociation of Co-C bond in methyl- and ethylcobalamin: an insight from TD-DFT calculations.
    Lodowski P, Jaworska M, Andruniów T, Kumar M, Kozlowski PM.
    J Phys Chem B; 2009 May 14; 113(19):6898-909. PubMed ID: 19374399
    [Abstract] [Full Text] [Related]

  • 3. Electronically excited states of vitamin B12: benchmark calculations including time-dependent density functional theory and correlated ab initio methods.
    Kornobis K, Kumar N, Wong BM, Lodowski P, Jaworska M, Andruniów T, Ruud K, Kozlowski PM.
    J Phys Chem A; 2011 Feb 24; 115(7):1280-92. PubMed ID: 21280654
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  • 5. Electronically excited states of vitamin B12 and methylcobalamin: theoretical analysis of absorption, CD, and MCD data.
    Solheim H, Kornobis K, Ruud K, Kozlowski PM.
    J Phys Chem B; 2011 Feb 03; 115(4):737-48. PubMed ID: 21171660
    [Abstract] [Full Text] [Related]

  • 6. Photolytic properties of cobalamins: a theoretical perspective.
    Kozlowski PM, Garabato BD, Lodowski P, Jaworska M.
    Dalton Trans; 2016 Mar 21; 45(11):4457-70. PubMed ID: 26865262
    [Abstract] [Full Text] [Related]

  • 7. Nanosecond CO photodissociation and excited-state character of [Ru(X)(X')(CO)2(N,N'-diisopropyl-1,4-diazabutadiene)] (X=X'=Cl or I; X=Me, X'=I; X=SnPh3, X'=Cl) studied by time-resolved infrared spectroscopy and DFT calculations.
    Gabrielsson A, Towrie M, Zális S, Vlcek A.
    Inorg Chem; 2008 May 19; 47(10):4236-42. PubMed ID: 18416548
    [Abstract] [Full Text] [Related]

  • 8. Photolysis of methylcobalamin: identification of the relevant excited states involved in Co-C bond scission.
    Jaworska M, Lodowski P, Andruniów T, Kozlowski PM.
    J Phys Chem B; 2007 Mar 15; 111(10):2419-22. PubMed ID: 17309292
    [Abstract] [Full Text] [Related]

  • 9. Energy cascades, excited state dynamics, and photochemistry in cob(III)alamins and ferric porphyrins.
    Rury AS, Wiley TE, Sension RJ.
    Acc Chem Res; 2015 Mar 17; 48(3):860-7. PubMed ID: 25741574
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  • 11. Electron densities of three B12 vitamins.
    Mebs S, Henn J, Dittrich B, Paulmann C, Luger P.
    J Phys Chem A; 2009 Jul 23; 113(29):8366-78. PubMed ID: 19569666
    [Abstract] [Full Text] [Related]

  • 12. Mechanism of Co-C bond photolysis in methylcobalamin: influence of axial base.
    Lodowski P, Jaworska M, Garabato BD, Kozlowski PM.
    J Phys Chem A; 2015 Apr 30; 119(17):3913-28. PubMed ID: 25837554
    [Abstract] [Full Text] [Related]

  • 13. DFT/TDDFT exploration of the potential energy surfaces of the ground state and excited states of Fe2(S2C3H6)(CO)6: a simple functional model of the [FeFe] hydrogenase active site.
    Bertini L, Greco C, De Gioia L, Fantucci P.
    J Phys Chem A; 2009 May 14; 113(19):5657-70. PubMed ID: 19378958
    [Abstract] [Full Text] [Related]

  • 14. A structure-based analysis of the vibrational spectra of nitrosyl ligands in transition-metal coordination complexes and clusters.
    De La Cruz C, Sheppard N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Jan 14; 78(1):7-28. PubMed ID: 21123107
    [Abstract] [Full Text] [Related]

  • 15. Ligand-to-diimine/metal-to-diimine charge-transfer excited states of [Re(NCS)(CO)3(alpha-diimine)] (alpha-diimine = 2,2'-bipyridine, di-iPr-N,N-1,4-diazabutadiene). A spectroscopic and computational study.
    Blanco Rodríguez AM, Gabrielsson A, Motevalli M, Matousek P, Towrie M, Sebera J, Zális S, Vlcek A.
    J Phys Chem A; 2005 Jun 16; 109(23):5016-25. PubMed ID: 16833853
    [Abstract] [Full Text] [Related]

  • 16. Cob(I)alamin: insight into the nature of electronically excited states elucidated via quantum chemical computations and analysis of absorption, CD and MCD data.
    Kornobis K, Ruud K, Kozlowski PM.
    J Phys Chem A; 2013 Feb 07; 117(5):863-76. PubMed ID: 23281629
    [Abstract] [Full Text] [Related]

  • 17. Electronic structure of the S1 state in methylcobalamin: insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations.
    Kornobis K, Kumar N, Lodowski P, Jaworska M, Piecuch P, Lutz JJ, Wong BM, Kozlowski PM.
    J Comput Chem; 2013 May 05; 34(12):987-1004. PubMed ID: 23335227
    [Abstract] [Full Text] [Related]

  • 18. Ground and excited state properties of photoactive platinum(IV) diazido complexes: theoretical considerations.
    Sokolov AY, Schaefer HF.
    Dalton Trans; 2011 Aug 07; 40(29):7571-82. PubMed ID: 21706111
    [Abstract] [Full Text] [Related]

  • 19. The involvement of metal-to-CO charge transfer and ligand-field excited states in the spectroscopy and photochemistry of mixed-ligand metal carbonyls. A theoretical and spectroscopic study of [W(CO)(4)(1,2-ethylenediamine)] and [W(CO)(4)(N,N'-bis-alkyl-1,4-diazabutadiene)].
    Zális S, Farrell IR, Vlcek A.
    J Am Chem Soc; 2003 Apr 16; 125(15):4580-92. PubMed ID: 12683830
    [Abstract] [Full Text] [Related]

  • 20. Time-dependent density functional theory study of cobalt corrinoids: Electronically excited states of methylcobalamin.
    Andruniów T, Jaworska M, Lodowski P, Zgierski MZ, Dreos R, Randaccio L, Kozlowski PM.
    J Chem Phys; 2008 Aug 28; 129(8):085101. PubMed ID: 19044851
    [Abstract] [Full Text] [Related]

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