Journal Article10.1016/J.CPC.2013.10.026
Critic2: A program for real-space analysis of quantum chemical interactions in solids
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TL;DR: This code, a greatly improved version of the previous critic program, can find critical points of the electron density and related scalar fields such as the electron localization function, integrate atomic properties in the framework of Bader’s Atoms-in-Molecules theory (QTAIM), and generate relevant graphical representations.
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About: This article is published in Computer Physics Communications. The article was published on 01 Mar 2014.
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Citations
Magnetic ground state and pressure effect study on elasticity, electronic and magnetic properties of KUO3: DFT+U, GLLB-SC, mBJ and QTAIM investigations
TL;DR: In this paper, the effect of hydrostatic pressure on elasticity, electronic and magnetic properties of KUO3 have been studied using FP-(L)APW+lo method.
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Generalized Stress-Redox Equivalence: A Chemical Link between Pressure and Electronegativity in Inorganic Crystals.
Álvaro Lobato,Álvaro Lobato,Hussien H. Osman,Hussien H. Osman,Miguel A. Salvadó,Pilar Pertierra,Angel Vegas,Valentín G. Baonza,Valentín G. Baonza,J. Manuel Recio +9 more
TL;DR: A generalized stress-redox equivalence is proposed that is able to account for the expansion or contraction experienced by the metal structure after hosting the nonmetallic element while its topology is maintained and the increasing or decreasing of the effective charge associated with the anions in inorganic compounds with respect to the charge already present in the interstices of the metal network.
Free-atom-like d states beyond the dilute limit of single-atom alloys
TL;DR: In this paper , the authors identify a diverse range of metallic compounds that are predicted to have transition metals with free-atom-like d states that are highly localized in terms of their energetic distribution.
Study of the ground-state magnetic ordering, magnetic and optoelectronic properties of (Lenaite) AgFeS2 in its chalcopyrite structure
TL;DR: In this paper, the authors have shown that AgFeS2-Chalcopyrite is an antiferromagnetic material with the same magnetic ordering as CuS2.
19
5,6-Di(2-fluoro-2,2-dinitroethoxy)furazano[3,4-b]pyrazine: a high performance melt-cast energetic material and its polycrystalline properties
TL;DR: In this article, 3.4-diaminof-urazan (DAF) was synthesized in a three-step process starting from 3.5,6-Di(2-fluoro-2,2-dinitroethoxy)furazano[3,4-b]pyrazine, including a significant nucleophilic substitution reaction under the catalytic effect of trisodium phosphate dodecahydrate.
References
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Projector augmented-wave method
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Richard F. W. Bader
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TL;DR: In this article, the quantum atom and the topology of the charge desnity of a quantum atom are discussed, as well as the mechanics of an atom in a molecule.
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