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Showing 1 to 2 of 2 for “"CRYSTAL09"”.
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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.
… 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 phosphate, (2) three studies involving the use of 5-(4-pyridyl)tetrazole, and …
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An investigation into vibrational dynamics in organic semiconductors
… report comparative study of two implementations (CRYSTAL09 and CASTEP) of density functional theory (DFT) and dispersion correction (Grimme and Tkatchenko-Scheffler) and evaluate their applicability to predict low frequency vibrational modes in 2,7-Dioctyl[1]benzothieno[3,2-b][1]benzothiophene …