Explorations in the Dynamics of Crystalline Solids and the Evolution of Crystal Formation Processes
Sign Up to like & getrecommendations! Published in 2017 at "Israel Journal of Chemistry"
DOI: 10.1002/ijch.201600088
Abstract: This article describes a few selected areas of research within the field of structural chemistry, with emphasis on aspects that have been influenced and inspired by the seminal work of Jack Dunitz. The topics covered… read more here.
Keywords: dynamics crystalline; evolution; chemistry; crystalline solids ... See more keywords
Electronic Excitations in Crystalline Solids through the Maximum Overlap Method
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DOI: 10.1021/acs.jctc.1c00427
Abstract: The maximum overlap method (MOM) has emerged from molecular quantum chemistry as a convenient practical procedure for studying excited states. Unlike the Aufbau principle, during self-consistent field (SCF) iterations, the MOM forces orbital occupation to… read more here.
Keywords: maximum overlap; mom; chemistry; method ... See more keywords
Immobilization of Keggin polyoxovanadoniobate in crystalline solids to produce effective heterogeneous catalysts towards selective oxidation of benzyl-alkanes.
Sign Up to like & getrecommendations! Published in 2017 at "Dalton transactions"
DOI: 10.1039/c7dt01122a
Abstract: Two ionic organic-inorganic hybrid compounds, [CuII(C2N2H8)2]4[CuII(C2N2H8)2(H2O)2]2[PNb12O40VVVIVO2]·(OH)2·11H2O (1) and [CoIII(C2N2H8)3]2[CoIII(C2N2H8)2(H2O)2]0.5[H2.5PNb12O40 VVVIVO2]·20H2O (2), based on P-centered dicapped polyoxoniobates and organometallic cations were isolated and structurally characterized by routine techniques. The trivalent cobalt complex-containing compound exhibits a looser… read more here.
Keywords: immobilization keggin; benzyl alkanes; oxidation benzyl; crystalline solids ... See more keywords
Fracture toughness of crystalline solids.
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DOI: 10.1103/physreve.103.063004
Abstract: This paper describes an attempt to construct a first-principles theory of the fracture toughness of crystalline solids. It is based on the thermodynamic dislocation theory (TDT), which starts with the assertion that dislocations in solids… read more here.
Keywords: fracture toughness; crystalline solids; toughness crystalline; fracture ... See more keywords
Vibrational Entropy of Crystalline Solids from Covariance of Atomic Displacements
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DOI: 10.3390/e24050618
Abstract: The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from which we obtain… read more here.
Keywords: crystalline solids; covariance; vibrational entropy; entropy ... See more keywords