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Showing 1 to 4 of 4 for “"DFT modeling"”.
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The Solid State Simulation of the Structure and Vibrational Modes of Organic, Hybrid Organometallic and Inorganic Species Using the CRYSTAL09 Code.
… using solid-state density functional theory (DFT). In this work the solid state DFT modeling was accomplished using the CRYSTAL09 code to simulate the geometries and vibrational modes of a variety of systems. These studies included: (1) the investigation of three polymorphs of vanadium …
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Establishing nanoscopic structure-function relationships in the working electrodes of dye-sensitized solar cells
… a hypsochromic shift of its absorption band. DFT modeling also indicates the involvement of cyano groups in anchoring to TiO2 which makes the dye···TiO2 binding structure more stable. Fourier transform infra-red spectroscopy data prove that COO/CN (A2) and bridging bidentate (BB) binding modes …
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Enhancing the photoelectrochemical water splitting characteristics of titanium and tungsten oxide based materials via doping and sensitization
… was estimated using density functional theory (DFT) calculations. The band structure was obtained using the first-principles plane wave self-consistent field (pwscf) method and the effect of nickel dopant on the band gap and optical properties of CuWO4 was evaluated. Theoretical calculations …
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Unraveling CO2 Reduction Mechanisms on Selective Electrocatalysts: Computational Insights for Efficient Valorization
L'abstract è presente nell'allegato / the abstract is in the attachment