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Theoretical evaluation of PAH dication properties,
G. Malloci, C. Joblin, G. Mulas,
Astron. Astrophys. in press, (2006)
abstract
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The vibronic structure of electronic absorption spectra of large
molecules: a time-dependent density functional study on the
influence of "exact" Hartree-Fock exchange,
M. Dierksen, S. Grimme,
J. Chem. Phys. 108, 10225-10237 (2004)
abstract
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A computational study of the Raman spectra of large polycyclic
aromatic hydrocarbons: toward molecularly defined subunits of
graphite,
F. Negri, C. Castiglioni, M. Tommasini, G. Zerbi,
J. Chem. Phys. 106, 3306-3317 (2002)
abstract
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Density functional theory prediction of the vibrational spectra
of polycyclic aromatic hydrocarbons: effect of molecular
symmetry and size on Raman intensities,
M. Rigolio, C. Castiglioni, G. Zerbi, F. Negri,
J. Mol. Struct. 563-564, 79-87 (2001)
abstract
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Crossover to an even-parity lowest excited singlet in large
oligorylenes: a theoretical study,
S. Karabunarliev, M. Baumgarten, K Müllen,
J. Chem. Phys. 102, 7029-7034 (1998)
abstract
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