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
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Chemical Theory and Computation"
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
Computationally Efficient DFT-Based Sampling of Ion Diffusion in Crystalline Solids
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.5c00891
Abstract: We present a method for large-scale DFT-based screening of ion diffusion in crystalline solids. This is accomplished by extending the Ionic TuTraSt method to sample the potential energy surface by using single-point DFT calculations. To… read more here.
Keywords: crystalline solids; ion; ion diffusion; dft based ... See more keywords
Intrinsic dichroism in amorphous and crystalline solids with helical light
Sign Up to like & getrecommendations! Published in 2024 at "Nature Communications"
DOI: 10.1038/s41467-024-45735-9
Abstract: Amorphous solids do not exhibit long-range order due to the disordered arrangement of atoms. They lack translational and rotational symmetry on a macroscopic scale and are therefore isotropic. As a result, differential absorption of polarized… read more here.
Keywords: crystalline solids; helical light; dichroism; amorphous crystalline ... 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
Hidden structures: a driving factor to achieve low thermal conductivity and high thermoelectric performance.
Sign Up to like & getrecommendations! Published in 2024 at "Chemical Society reviews"
DOI: 10.1039/d4cs00038b
Abstract: The long-range periodic atomic arrangement or the lack thereof in solids typically dictates the magnitude and temperature dependence of their lattice thermal conductivity (κlat). Compared to crystalline materials, glasses exhibit a much-suppressed κlat across all… read more here.
Keywords: crystalline solids; conductivity; performance; thermal conductivity ... See more keywords
Fracture toughness of crystalline solids.
Sign Up to like & getrecommendations! Published in 2021 at "Physical review. E"
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
Conformational versatility among crystalline solids of L-phenylalanine derivatives.
Sign Up to like & getrecommendations! Published in 2025 at "Acta crystallographica. Section C, Structural chemistry"
DOI: 10.1107/s2053229625000269
Abstract: In this study, we present a new N-derivative of L-phenylalanine with 2-naphthaldehyde (PN), obtained by the Schiff base formation procedure and its subsequent reduction. This compound was crystallized as a zwitterion {2-[(naphthalen-2-ylmethyl)azaniumyl]-3-phenylpropanoate, C20H19NO2}, as an… read more here.
Keywords: among crystalline; conformational versatility; naphthalen ylmethyl; crystalline solids ... See more keywords
Differential absorption of circularly polarized light by a centrosymmetric crystal.
Sign Up to like & getrecommendations! Published in 2025 at "Science"
DOI: 10.1126/science.adr5478
Abstract: Crystalline solids are governed by universal structure-property relationships derived from their crystal symmetry, leading to paradigmatic rules on what properties they can and cannot exhibit. A long-held structure-property relationship is that centrosymmetric crystals cannot differentially… read more here.
Keywords: light centrosymmetric; crystalline solids; differential absorption; circularly polarized ... See more keywords
Vibrational Entropy of Crystalline Solids from Covariance of Atomic Displacements
Sign Up to like & getrecommendations! Published in 2022 at "Entropy"
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