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1322 related items for PubMed ID: 21280654

  • 1. 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
    [Abstract] [Full Text] [Related]

  • 2. 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]

  • 3. Benchmarks for electronically excited states: time-dependent density functional theory and density functional theory based multireference configuration interaction.
    Silva-Junior MR, Schreiber M, Sauer SP, Thiel W.
    J Chem Phys; 2008 Sep 14; 129(10):104103. PubMed ID: 19044904
    [Abstract] [Full Text] [Related]

  • 4. 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]

  • 5. A charge-transfer surface enhanced Raman scattering model from time-dependent density functional theory calculations on a Ag10-pyridine complex.
    Birke RL, Znamenskiy V, Lombardi JR.
    J Chem Phys; 2010 Jun 07; 132(21):214707. PubMed ID: 20528041
    [Abstract] [Full Text] [Related]

  • 6. Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character.
    Rinkevicius Z, Vahtras O, Agren H.
    J Chem Phys; 2010 Sep 21; 133(11):114104. PubMed ID: 20866123
    [Abstract] [Full Text] [Related]

  • 7. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J.
    J Phys Condens Matter; 2008 Feb 13; 20(6):060301. PubMed ID: 21693862
    [Abstract] [Full Text] [Related]

  • 8. 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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  • 11. Ab initio description of photoabsorption and electron transfer in a doubly-linked porphyrin-fullerene dyad.
    Cramariuc O, Hukka TI, Rantala TT, Lemmetyinen H.
    J Comput Chem; 2009 Jun 28; 30(8):1194-201. PubMed ID: 18988251
    [Abstract] [Full Text] [Related]

  • 12. Electronic spectroscopy and computational studies of glutathionylco(III)balamin.
    Eisenberg AS, Likhtina IV, Znamenskiy VS, Birke RL.
    J Phys Chem A; 2012 Jun 28; 116(25):6851-69. PubMed ID: 22568547
    [Abstract] [Full Text] [Related]

  • 13. Charge-transfer excited states in a pi-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory.
    Lange AW, Rohrdanz MA, Herbert JM.
    J Phys Chem B; 2008 May 22; 112(20):6304-8. PubMed ID: 18438995
    [Abstract] [Full Text] [Related]

  • 14. Absorption and fluorescence properties of oligothiophene biomarkers from long-range-corrected time-dependent density functional theory.
    Wong BM, Piacenza M, Della Sala F.
    Phys Chem Chem Phys; 2009 Jun 14; 11(22):4498-508. PubMed ID: 19475168
    [Abstract] [Full Text] [Related]

  • 15. 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]

  • 16. TD-CI simulation of the electronic optical response of molecules in intense fields II: comparison of DFT functionals and EOM-CCSD.
    Sonk JA, Schlegel HB.
    J Phys Chem A; 2011 Oct 27; 115(42):11832-40. PubMed ID: 21923137
    [Abstract] [Full Text] [Related]

  • 17. Density functional and spin-orbit ab initio study of CF3Br: molecular properties and electronic curve crossing.
    Kim J, Kim TK, Ihee H.
    J Phys Chem A; 2011 Feb 24; 115(7):1264-71. PubMed ID: 21271728
    [Abstract] [Full Text] [Related]

  • 18. Double-hybrid density functional theory for excited electronic states of molecules.
    Grimme S, Neese F.
    J Chem Phys; 2007 Oct 21; 127(15):154116. PubMed ID: 17949141
    [Abstract] [Full Text] [Related]

  • 19. Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?
    Nemykin VN, Hadt RG, Belosludov RV, Mizuseki H, Kawazoe Y.
    J Phys Chem A; 2007 Dec 20; 111(50):12901-13. PubMed ID: 18004829
    [Abstract] [Full Text] [Related]

  • 20. Theoretical investigation of the energies and geometries of photoexcited uranyl(VI) ion: a comparison between wave-function theory and density functional theory.
    Réal F, Vallet V, Marian C, Wahlgren U.
    J Chem Phys; 2007 Dec 07; 127(21):214302. PubMed ID: 18067352
    [Abstract] [Full Text] [Related]

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