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 3 of 3 for “"ss-DFT"”.
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EXPERIMENTAL AND COMPUTATIONAL ANALYSIS OF RELATIVE ENERGETIC STABILITIES OF CRYSTALLINE ANHYDROUS POLYMORPHS AND PSEUDOPOLYMORPHS
… of solid-state density functional theory (ss-DFT) and terahertz time-domain spectroscopy (THz-TDS). Terahertz spectroscopy of the lattice vibrations offers a sensitive probe of solid-state interactions and serves as a rigorous benchmark for testing the quality of the applied theoretical …
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CHARACTERIZATION OF CRYSTALLINE PIGMENTS WITH LOW-FREQUENCY VIBRATIONAL SPECTROSCOPY AND SOLID-STATE DENSITY FUNCTIONAL THEORY
… with solid-state density functional theory (ss-DFT) simulations of the pigment structures and vibrations to gain insight into the molecular and intermolecular origins of the observed spectral features. These results demonstrate the powerful combination of low-frequency (≤ 200 cm-1) …
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Evaluation of the Energetic Factors in Crystalline Pharmaceuticals Using Solid-state Density Functional Theory and Low-frequency Vibrational Spectroscopy
… and ensure that the models are fully capturing essential components such as the packing arrangement and the intermolecular forces present. Accurate quantum mechanical simulations allow us to determine the exact motions associated with specific low-frequency vibrational modes and this work …