Titlebook: Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology; Matti Hotokka,Erkki J. Br?ndas,Gerardo Delgado-Bar Confer

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Hydrogen in Light-Metal Cage Assemblies: Towards a Nanofoam Storage≤18) clusters with up to two endohedral H. molecules which undergo in-cage dissociation. The systems structures and stabilities are discussed, including energy barriers for hydrogen exit from the cage. The origin of the observed metastability, allowing for a lower-temperature release of H., is explo

DEBT

A Theoretical Study on a Visible-Light Photo-Catalytic Activity in Carbon-Doped SrTiO3 Perovskiteg at oxygen site, because no oxygen vacancy is then formed. From our density functional theory (DFT) calculations for carbon anion-doped cluster models, it was found that carbon anion-doping enhances the visible-light photocatalytic activity, realizing a stable crystal structure. Finally, we conclud

Dissonance

A Theoretical Study on Proton Conduction Mechanism in BaZrO3 Perovskiteding. The calculated activation energy for proton conduction was much larger than the experimental one. It is because O–H covalent bonding formation affects the low-frequency real part in AC impedance spectra. The higher proton conductivity in wet condition is derived from “proton pumping effect”. W

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Topological Mechanochemistry of GrapheneThe feature is the most sensitive point of the inherent topology of the species so that such external action as the mechanical deformation should obviously change it and result in particular topological effects. The current chapter describes the effects caused by uniaxial tension of a graphene molec

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