Prediction of two-photon absorption properties for organic chromophores using time-dependent density-functional theory
Article Abstract:
Time-dependent density-functional theory (TDDFT) is applied to calculate one- and two-photon absorption spectra (related to linear and third-order optical responses, respectively) in a series of large donor-acceptor substituted conjugated molecules. It is concluded that the TDDFT approach is a numerically efficient method for quantitative calculations of resonant nonlinear polarizabilities in large organic chromophores.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Direct calculation of trans-hydrogen-bond [super 13]C-[super 15]N 3-bond J-couplings in entire polyanaline [alpha]-helices: A density functional theory study
Article Abstract:
The first trans-H-bond [super 13]C-[super 15]N 3-bond J couplings calculated from the entire neutral and protonated [alpha]-helical polyalanines is reported. Aqueous solvation has favored protonation of the [alpha]-helix on the terminal COOH, where the experimental measurements of trans-H-bond [super 13]C-[super 15]N 3-bond J couplings in acidic solution are interpreted with this context.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Chains and ribbons
Article Abstract:
There are differences in the hydrogen-bonding patterns within the crystal structure of urea, which forms chains, and thiourea, which forms ribbons. These differences are mainly attributable to the relative quantitative strengths of the H-bonds in the relevant dimers.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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