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2165 related items for PubMed ID: 18348545

  • 1. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.
    Khvostichenko D, Choi A, Boulatov R.
    J Phys Chem A; 2008 Apr 24; 112(16):3700-11. PubMed ID: 18348545
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  • 9. Importance of the basis set for the spin-state energetics of iron complexes.
    Güell M, Luis JM, Solà M, Swart M.
    J Phys Chem A; 2008 Jul 17; 112(28):6384-91. PubMed ID: 18572904
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  • 10. Singlet-triplet energy splitting and excited states of phenylnitrene.
    Winkler M.
    J Phys Chem A; 2008 Sep 18; 112(37):8649-53. PubMed ID: 18714972
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  • 14. Electronic ground states of iron porphyrin and of the first species in the catalytic reaction cycle of cytochrome P450s.
    Groenhof AR, Swart M, Ehlers AW, Lammertsma K.
    J Phys Chem A; 2005 Apr 21; 109(15):3411-7. PubMed ID: 16833677
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  • 15. Substituent effects on singlet-triplet gaps and mechanisms of 1,2-rearrangements of 1,3-oxazol-2-ylidenes to 1,3-oxazoles.
    Freeman F, Lau DJ, Patel AR, Pavia PR, Willey JD.
    J Phys Chem A; 2008 Sep 18; 112(37):8775-84. PubMed ID: 18714948
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  • 17. Excited state property of hardly photodissociable heme-CO adduct studied by time-dependent density functional theory.
    Ohta T, Pal B, Kitagawa T.
    J Phys Chem B; 2005 Nov 10; 109(44):21110-7. PubMed ID: 16853734
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  • 18. Ab initio study of hydrogen-bond formation between aliphatic and phenolic hydroxy groups and selected amino acid side chains.
    Nagy PI, Erhardt PW.
    J Phys Chem A; 2008 May 08; 112(18):4342-54. PubMed ID: 18373368
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