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Chemicals, plastics and rubber industries

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Photophysical properties of natural light-harvesting complexes studied by subsystem density functional theory

Article Abstract:

The absorption spectra of the excited states of natural light-harvesting systems are studied using subsystem density functional theory (DFT). The method is capable of describing the effects of both the interaction of the pigments with surrounding proteins and the modification of the photophysical properties of the pigment due to excitation energy transfer resulting from the aggregation behavior of the chromophores.

Photochemical research, Chromophores

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The electrostatic origin of Abraham's solute polarity parameter

Article Abstract:

A study was conducted to develop a computational method, which relates the empirical linear solvation energy relationship (LSER) solute polarity parameter, S (denoted as pi(super H)(sub 2)), to two more fundamental quantities. Electrostatic parameters calculated at electron isodensity solute surfaces produced significantly better correlations with empirical S values than the same electrostatic parameters.

Thermal properties, Solvation, Structure, Chemical properties, Nonmetallic elements

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On the trapping of Bjerrum defects in ice [I.sub.h]: the case of the molecular vacancy

Article Abstract:

A density functional theory (DFT) is used for studying Bjerrum-defect trapping centers involving the molecular vacancy in ice [I.sub.h]. There is no difference between absolute values of the binding energies for both D and L defects, indicating that the vacancy has affected both species of Bjerrum defects.

Ice, Mechanical properties, Electrostatic interactions

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