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Journal Abstract Search

352 related items for PubMed ID: 21028877

  • 21. Effects of mercury(II) on structural properties, electronic structure and UV absorption spectra of a duplex containing thymine-mercury(II)-thymine nucleobase pairs.
    Miyachi H, Matsui T, Shigeta Y, Hirao K.
    Phys Chem Chem Phys; 2010 Jan 28; 12(4):909-17. PubMed ID: 20066376
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  • 22. Effects of the metal center and substituting groups on the linear and nonlinear optical properties of substituted styryl-bipyridine metal(II) dichloride complexes: DFT and TDDFT computational investigations and harmonic light scattering measurements.
    Baccouche A, Peigné B, Ibersiene F, Hammoutène D, Boutarfaïa A, Boucekkine A, Feuvrie C, Maury O, Ledoux I, Le Bozec H.
    J Phys Chem A; 2010 Apr 29; 114(16):5429-38. PubMed ID: 20369876
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  • 23. Comparison of DFT methods for molecular orbital eigenvalue calculations.
    Zhang G, Musgrave CB.
    J Phys Chem A; 2007 Mar 01; 111(8):1554-61. PubMed ID: 17279730
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  • 24. Al7Ag and Al7Au clusters with large highest occupied molecular orbital-lowest unoccupied molecular orbital gap.
    Chen MX, Yan XH, Wei SH.
    J Phys Chem A; 2007 Sep 06; 111(35):8659-62. PubMed ID: 17696321
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  • 25. Density functional theory study on the semiconducting properties of metal phthalocyanine compounds: effect of axially coordinated ligand.
    Cai X, Zhang Y, Qi D, Jiang J.
    J Phys Chem A; 2009 Mar 19; 113(11):2500-6. PubMed ID: 19281147
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  • 26. Excited state electronic structures and photochemistry of heterocyclic annulated perylene (HAP) materials tuned by heteroatoms: S, Se, N, O, C, Si, and B.
    Zhao GJ, Han KL.
    J Phys Chem A; 2009 Apr 23; 113(16):4788-94. PubMed ID: 19049344
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  • 27. [Study on structure and spectra of 1,4-bis[(p-methoxyphenoxy) carbonyl]].
    Hu JD, Li Q, Zhao KQ.
    Guang Pu Xue Yu Guang Pu Fen Xi; 2008 Apr 23; 28(4):879-82. PubMed ID: 18619320
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  • 28. Theoretical studies on structures and spectroscopic properties of photoelectrochemical cell ruthenium sensitizers, [Ru(Hmtcterpy)(NCS)3]n- (m = 0, 1, 2, and 3; n = 4, 3, 2, and 1).
    Li MX, Zhou X, Xia BH, Zhang HX, Pan QJ, Liu T, Fu HG, Sun CC.
    Inorg Chem; 2008 Apr 07; 47(7):2312-24. PubMed ID: 18311890
    [Abstract] [Full Text] [Related]

  • 29. Electronic properties of anthracene derivatives for blue light emitting electroluminescent layers in organic light emitting diodes: a density functional theory study.
    Raghunath P, Reddy MA, Gouri C, Bhanuprakash K, Rao VJ.
    J Phys Chem A; 2006 Jan 26; 110(3):1152-62. PubMed ID: 16420020
    [Abstract] [Full Text] [Related]

  • 30. Theoretical investigation of two-photon absorption allowed excited states in symmetrically substituted diacetylenes by ab initio molecular-orbital method.
    Ohta K, Kamada K.
    J Chem Phys; 2006 Mar 28; 124(12):124303. PubMed ID: 16599670
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  • 34. Theoretical study on photophysical properties of bis-dipolar diphenylamino-endcapped oligoarylfluorenes as light-emitting materials.
    Liu YL, Feng JK, Ren AM.
    J Phys Chem A; 2008 Apr 10; 112(14):3157-64. PubMed ID: 18307327
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  • 35. Absorption and fluorescence spectra of heterocyclic isomers from long-range-corrected density functional theory in polarizable continuum approach.
    Kityk AV.
    J Phys Chem A; 2012 Mar 22; 116(11):3048-55. PubMed ID: 22356351
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  • 38. Asymmetry in platinum acetylide complexes: confinement of the triplet exciton to the lowest energy ligand.
    Cooper TM, Krein DM, Burke AR, McLean DG, Rogers JE, Slagle JE.
    J Phys Chem A; 2006 Dec 21; 110(50):13370-8. PubMed ID: 17165861
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  • 39. Ligand-to-ligand charge-transfer transitions of platinum(II) complexes with arylacetylide ligands with different chain lengths: spectroscopic characterization, effect of molecular conformations, and density functional theory calculations.
    Tong GS, Law YC, Kui SC, Zhu N, Leung KH, Phillips DL, Che CM.
    Chemistry; 2010 Jun 11; 16(22):6540-54. PubMed ID: 20422660
    [Abstract] [Full Text] [Related]

  • 40. DFT/TD-DFT molecular design of porphyrin analogues for use in dye-sensitized solar cells.
    Balanay MP, Kim DH.
    Phys Chem Chem Phys; 2008 Sep 01; 10(33):5121-7. PubMed ID: 18701961
    [Abstract] [Full Text] [Related]

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