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352 related items for PubMed ID: 21028877

  • 1. Substituent and solvent effects on electronic structure and spectral property of ReCl(CO)3(N∧N) (N∧N = glyoxime): DFT and TDDFT theoretical studies.
    Zhang TT, Jia JF, Wu HS.
    J Phys Chem A; 2010 Nov 25; 114(46):12251-7. PubMed ID: 21028877
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  • 2. Synthesis and photophysical properties of stilbeneoctasilsesquioxanes. Emission behavior coupled with theoretical modeling studies suggest a 3-D excited state involving the silica core.
    Laine RM, Sulaiman S, Brick C, Roll M, Tamaki R, Asuncion MZ, Neurock M, Filhol JS, Lee CY, Zhang J, Goodson T, Ronchi M, Pizzotti M, Rand SC, Li Y.
    J Am Chem Soc; 2010 Mar 24; 132(11):3708-22. PubMed ID: 20187633
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  • 3. Ligand effects on structures and spectroscopic properties of pyridine-2-aldoxime complexes of Re(CO)3(+): DFT/TDDFT theoretical studies.
    Zhang TT, Jia JF, Ren Y, Wu HS.
    J Phys Chem A; 2011 Apr 14; 115(14):3174-81. PubMed ID: 21425782
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  • 4. DFT/TDDFT studies on the electronic structures and spectral properties of rhenium(I) pyridinybenzoimidazole complexes.
    Li X, Liu X, Wu Z, Zhang H.
    J Phys Chem A; 2008 Nov 06; 112(44):11190-7. PubMed ID: 18855370
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  • 5. Theoretical studies of the structural, electronic, and optical properties of phosphafluorenes.
    Yin J, Chen RF, Zhang SL, Ling QD, Huang W.
    J Phys Chem A; 2010 Mar 18; 114(10):3655-67. PubMed ID: 20148545
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  • 6. Effects of electronic mixing in ruthenium(II) complexes with two equivalent acceptor ligands. spectroscopic, electrochemical, and computational studies.
    Allard MM, Odongo OS, Lee MM, Chen YJ, Endicott JF, Schlegel HB.
    Inorg Chem; 2010 Aug 02; 49(15):6840-52. PubMed ID: 20614928
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  • 7. Substituent effect on the luminescent properties of a series of deep blue emitting mixed ligand Ir(III) complexes.
    Lyu YY, Byun Y, Kwon O, Han E, Jeon WS, Das RR, Char K.
    J Phys Chem B; 2006 Jun 01; 110(21):10303-14. PubMed ID: 16722733
    [Abstract] [Full Text] [Related]

  • 8. 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]

  • 9. Theoretical studies on structures and spectroscopic properties of cyclometalated gold(III) complexes.
    Yang BZ, Zhou X, Liu T, Bai FQ, Zhang HX.
    J Phys Chem A; 2009 Aug 20; 113(33):9396-403. PubMed ID: 19637865
    [Abstract] [Full Text] [Related]

  • 10. Density functional theory/time-dependent DFT studies on the structures, trend in DNA-binding affinities, and spectral properties of complexes [Ru(bpy)2(p-R-pip)]2+ (R = -OH, -CH3, -H, -NO2).
    Li J, Xu LC, Chen JC, Zheng KC, Ji LN.
    J Phys Chem A; 2006 Jul 06; 110(26):8174-80. PubMed ID: 16805505
    [Abstract] [Full Text] [Related]

  • 11. Generation of blue light-emitting zinc complexes by band-gap control of the oxazolylphenolate ligand system: syntheses, characterizations, and organic light emitting device applications of 4-coordinated bis(2-oxazolylphenolate) zinc(II) complexes.
    Son HJ, Han WS, Chun JY, Kang BK, Kwon SN, Ko J, Han SJ, Lee C, Kim SJ, Kang SO.
    Inorg Chem; 2008 Jul 07; 47(13):5666-76. PubMed ID: 18543905
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  • 17. A large perturbation on geometry structures, excited state properties, charge-injection and -transporting abilities of Ir(III) complexes by different substituents on ligands: a DFT/TDDFT study.
    Liu SJ, Song NN, Wang JX, Huang YQ, Zhao Q, Liu XM, Sun S, Huang W.
    Phys Chem Chem Phys; 2011 Nov 07; 13(41):18497-506. PubMed ID: 21946861
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  • 20. DFT/TDDFT study on the electronic structures and optoelectronic properties of several red-emitting osmium(II) complexes with different P^P ancillary ligands.
    Su J, Shi L, Sun X, Guan W, Wu Z.
    Dalton Trans; 2011 Nov 14; 40(42):11131-7. PubMed ID: 21681328
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