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Showing 1 to 7 of 7 for “"solid-state density functional theory"”.
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CHARACTERIZATION OF CRYSTALLINE PIGMENTS WITH LOW-FREQUENCY VIBRATIONAL SPECTROSCOPY AND SOLID-STATE DENSITY FUNCTIONAL THEORY
… These experimental studies were supported 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 …
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Evaluation of the Energetic Factors in Crystalline Pharmaceuticals Using Solid-state Density Functional Theory and Low-frequency Vibrational Spectroscopy
… maintaining stable and effective pharmaceutical solid doses, it is critical to study the variety of solid forms that active pharmaceutical ingredients can adopt including polymorphs, hydrates, and cocrystals. In this work, low-frequency vibrational spectroscopies and rigorous quantum mechanical …
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Evaluation of Thermal Effects and Lattice Vibrations in Molecular Crystals
… This experimental work is complemented with solid-state density functional theory calculations, enabling for the evaluation of the energetics of the studied systems, providing insight into the relative stabilities of the studied systems over a range of temperatures, and can even elucidate the …
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Computational Methodologies for the Simulation and Analysis of Low-frequency Vibrations in Molecular Crystals
… a host of physical phenomena in molecular solids ranging from mechanical elasticity to the energetic stability ordering of polymorphs. However, with the many software packages and methodologies available, it can be difficult to select the most suitable model for the problem at hand without …
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EXPERIMENTAL AND COMPUTATIONAL ANALYSIS OF RELATIVE ENERGETIC STABILITIES OF CRYSTALLINE ANHYDROUS POLYMORPHS AND PSEUDOPOLYMORPHS
<p>The stability of pharmaceutical solids is impacted by the properties of both active and inactive ingredients. Given that the aqueous solubility of solid-state medicinal products can be directly linked to the component properties, it is prudent to carefully study these materials to predict …
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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 …
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A computational analysis of the vibrational absorption of molecular solids in the teraherz range
… as an analysis tool for the study of molecular solids, in particular organic crystals of pharmaceutical interest. Most of the work has been performed using two computational packages aimed at the interpretation of the spectra, one based on molecular forcefields (DMACRYS), the other on solid …