Journal Article10.1016/J.CPC.2013.10.026
Critic2: A program for real-space analysis of quantum chemical interactions in solids
635
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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Accommodating a hexagonal <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e875" altimg="si240.svg"><mml:mi>ζ</mml:mi></mml:math>-phase Mn2N film on a cubic MgO (001) substrate
Ashok Shrestha,J. C. M. Hernandez,Ali Abbas,Gregorio H. Cocoletzi,Noboru Takeuchi,D. C. Ingram,Arthur R. Smith +6 more
On the origin of low-valent uranium oxidation state
C. L. Silva,Lucia Amidani,M. Retegan,S. Weiss,E. F. Bazarkina,T. Graubner,F. Kraus,K. Kvashnina +7 more
TL;DR: Researchers use X-ray absorption and electronic structure calculations to study low-valent uranium compounds, revealing changes in electron-electron interactions and ionicity as ligands change from I to F, shedding light on actinide chemistry.
Building Fluorinated Hybrid Crystals: Understanding the Role of Noncovalent Interactions
TL;DR: In this article, a computational approach is proposed to enable a comprehensive and quantitative characterization of noncovalent interactions (NCIs) in hybrid fluorinated crystals. But the approach couples dispersion-corrected density functional theory to NCI analysis.
A critical study of the elastic properties and stability of Heusler compounds: Cubic Co$_{2}YZ$ compounds with $L2_{1}$ structure
TL;DR: In this article, the elastic constants and their derived properties of various cubic Heusler compounds were calculated using first-principles density functional theory, and the universal anisotropy of the stable compounds has values in the range of $057
Superconductivity in a new layered cobalt oxychalcogenide Na$_{6}$Co$_{3}$Se$_{6}$O$_{3}$ with a 3$d^{5}$ triangular lattice
Jingwen Cheng,Jianli Bai,Bin-Bin Ruan,Pinyu Liu,Yu Huang,Qingxin Dong,Yanliang Huang,Yingrui Sun,Cundong Li,Libo Zhang,Qiaoyu Liu,Wenliang Zhu,Zhi-An Ren,Genfu Chen +13 more
- 01 Jan 2023
TL;DR: Superconductivity in a new layered cobalt oxychalcogenide Na$_{2}$CoSe$_{2}$O with a 3$d^{5}$ triangular lattice exhibits high upper critical fields and negative charge transfer.
References
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Projector augmented-wave method
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Atoms in molecules : a quantum theory
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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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