Quantum mechanical/molecular mechanical study on the Favorskii rearrangement in aqueous media

Article Abstract:

The molecular mechanisms of the Favorskii rearrangement of the (alpha)-chlorocyclobutanone and (alpha)-chlorocyclohexanone systems is characterized using a method based on the localization and characterization of stationary point structures along two reaction profiles, semibenzilic acid and cyclopropanone pathways and on the potential surface energy by quantum mechanical and molecular mechanical methods.

Science & research, Research, Quantum theory, Quantum mechanics, Aqueous solution reactions, Cyclopropane compounds

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Density functional theory study of the brookite surfaces and phase transitions between natural Titania polymorphs

Article Abstract:

The density functional formalism under the nonlocal B3LYP approximation is conducted to investigate the structural and electronic properties of the low-index surfaces of the brookite form of titanium dioxide. The findings provide insights into the significant relationship between the structure of the material on an atomic scale and its macroscopic properties.

Electric properties, Optical properties, Titanium dioxide, Structure, Equations of state

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Characterization of the high-pressure structures and phase transformations in Sn[O.sub.2]. A density functional theory study

Article Abstract:

The performance of first-principles calculations based of density functional theory under the B3LYP approximation is illustrated by an application to the complex high-pressure polymorphism of Sn[O.sub.2] phases.

Usage, Tin compounds, Polymorphism (Crystallography)

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