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Showing 1 to 2 of 2 for “"Solid-State DFT"”.
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Evaluation of Non-Covalent Interaction Models in Molecular Crystals Using Terahertz Spectroscopy
<p>Density functional theory (DFT) is a powerful tool that can be used to evaluate the low-frequency vibrational spectra of solid-state crystalline materials. Since THz spectroscopy is sensitive to both the intermolecular and intramolecular forces that govern the formation of crystalline materials, …
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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.
… and inorganic species was conducted 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 …