Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 6 of 6 for “"Time-Dependent DFT (TDDFT)"”.
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Computational investigations of the electronic structure of molecular actinide compounds
… density functional theory. The reason for using DFT instead of other methods is mainly due to the size of the compounds which makes multireference calculations prohibitively expensive, but also to make comparisons with previously calculated DFT results. The first chapter presents the basic …
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Computational investigation on polycyclic aromatic hydrocarbons in the molecular and solid phases
… We used all-electrons density functional theory(DFT)and time- dependent DFT(TDDFT)to quantify the effects of morphology and chemical modifications ondifferent physical observables, namely electron affinity,ionization energy,quasi-particleenergy gap,optical absorption,excitonbindingenergy, and …
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Modeling Dark- and Light-Induced Crystal Structures and Single-Crystal Optical Absorption Spectra of Ruthenium-Based Complexes that Undergo SO2-Linkage Photoisomerization
… a Plane-Wave (PW) – Density Functional Theory (DFT) based periodic methodology that can effectively model the dark- and light-induced structures, and single-crystal optical absorption spectra of these complexes. Initially, these crystalline materials are modeled via PW-based periodic and …
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DENSITY FUNCTIONAL THEORY STUDIES OF PHOTOINDUCED ELECTRON EXCITATION AND TRANSFER OF ORGANIC DYES FOR PHOTODYNAMIC THERAPY, SOLAR CELLS, AND FLUORESCENCE SENSOR APPLICATIONS
… results. Density functional theory (DFT) and time-dependent DFT (TDDFT) calculations were performed to understand the photophysical processes in the porphyrin-perylene bisimide (HTPP-PDI) dyad that exhibited long-lived triplet states. The DFT results show that breaking the rigidity of …
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Weak interactions and excited states from Coulomb-attenuated DFT
Density functional theory (DFT) is currently the most widely applied electronic structure theory in Chemistry. It is favoured for its computational efficiency, coupled with good accuracy. Although formally exact, approximations are required when practically applied. In the Kohn-Sham formalism, …
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Structure-property relationships of dyes as applied to dye-sensitized solar cells
… methods, including density functional theory and time-dependent density functional theory, are used to validate and predict the optical and electronic properties of dye molecules, in their isolated state and once embedded into a working electrode device environment that comprises a dye…TiO2 …