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525 related items for PubMed ID: 16863289

  • 21. Ab initio calculations and Franck-Condon simulation of the absorption spectra of GeCl2 including anharmonicity.
    Mok DK, Chau FT, Lee EP, Dyke JM.
    Chemphyschem; 2005 Apr; 6(4):719-31. PubMed ID: 15881589
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  • 22. Optimized coordinates for anharmonic vibrational structure theories.
    Yagi K, Keçeli M, Hirata S.
    J Chem Phys; 2012 Nov 28; 137(20):204118. PubMed ID: 23205992
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  • 23. First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the Gamma approximation.
    Keçeli M, Hirata S, Yagi K.
    J Chem Phys; 2010 Jul 21; 133(3):034110. PubMed ID: 20649311
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  • 24. Vibrational spectroscopy of protonated imidazole and its complexes with water molecules: ab initio anharmonic calculations and experiments.
    Adesokan AA, Chaban GM, Dopfer O, Gerber RB.
    J Phys Chem A; 2007 Aug 09; 111(31):7374-81. PubMed ID: 17500546
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  • 25. Franck-Condon simulation of the photoelectron spectrum of AsF2 and the photodetachment spectrum of AsF2(-) using ab initio calculations: ionization energy and electron affinity of AsF2.
    Mok DK, Lee EP, Chau FT, Dyke JM.
    Phys Chem Chem Phys; 2010 Aug 21; 12(31):9075-87. PubMed ID: 20532314
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  • 26. Density functional calculations of the vibronic structure of electronic absorption spectra.
    Dierksen M, Grimme S.
    J Chem Phys; 2004 Feb 22; 120(8):3544-54. PubMed ID: 15268516
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  • 28. The singlet-triplet separation in CF2: state-of-the-art ab initio calculations and Franck-Condon simulations including anharmonicity.
    Chau FT, Mok DK, Lee EP, Dyke JM.
    Chemphyschem; 2005 Oct 14; 6(10):2037-45. PubMed ID: 16208745
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  • 32. First-principles theories for anharmonic lattice vibrations.
    Hirata S, Keçeli M, Yagi K.
    J Chem Phys; 2010 Jul 21; 133(3):034109. PubMed ID: 20649310
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  • 33. Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions.
    Danecek P, Kapitán J, Baumruk V, Bednárová L, Kopecký V, Bour P.
    J Chem Phys; 2007 Jun 14; 126(22):224513. PubMed ID: 17581069
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  • 34. Towards an understanding of the vibrational spectrum of the neutral Au7 cluster.
    Mancera LA, Benoit DM.
    Phys Chem Chem Phys; 2013 Feb 14; 15(6):1929-43. PubMed ID: 23258549
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