CdS microclusters in sodalite frameworks of different composition: a density functional study

Article Abstract:

Cd(sub 4)S and Cd(sub 4)S(sub 4) clusters inside sodalite cages of various compositions were investigated using a local density functional study method. The composition of the framework determines the cluster -> cage charge transfer and has a strong effect on the atomic structure of the included clusters. In addition, the energy gap and the nature of the highest occupied and lowest unoccupied electronic states are dependent on the size and stoichiometry of the inclusion as well as on the general stoichiometry of the composite.

Composite materials, Molecular structure, Semiconductors, Atoms, Zeolites

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Theoretical study of {alpha]-84 phycocyanobilin chromophore from the thermophilic cyanobacterium Synechococcus elongatus

Article Abstract:

The vertical excitation energies were obtained from the ground state to different low-lying singlet excited states of the protonated [alpha]-84 phycobilin chromophore by doing the calculations of time-dependent density functional theory (TD-DFT). The electronic properties of the chromophore are affected by the environment and fluctuation of pigment protein C-phycocyanin over large amplitude.

Science & research, Report, Synechococcus elongatus

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Density functional theory study of the structured and (sup-13)C chemical shifts to retinylidene iminium salts

Article Abstract:

A density functional theory calculation of the structure and (sup-13)C chemical shifts of retinylidene molecules, which constitute the chromophores of the natural pigments rhodopsin and bacteriorhodopsin was presented. The result suggests some caution in using atomic charges alone to establish the position of the counterion relative to the chromophore in rhodopsin.

Rhodopsin

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