Illustration of the nature of interactions elucidated by the studied systems plotted using the Multiwfn package 3.7 (http://sobereva.com/multiwfn/download.html) and visual dynamic simulation (VMD) software package 1.9.446 which is available at https://www.ks.uiuc.edu/Development/Download/download....
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摘要: The orbital electronegativities of the neutral atoms of the A elements of rows three and four and of the monopositive ions of periods one and two are reported and briefly discussed.DOI: 10.1021/j100801a024 被引量: 86 年份: 1963 ...
Then, an antisymmetric HF or Kohn-Sham (KS) determinant is formed. The difference in energy of this with respect to the fragments is called the Pauli energy, Δ E P a u l i . Finally, the relaxation energy that takes this antisymmetrised system to the interacting complex is called ...
nanomaterials Article Incorporating N Atoms into SnO2 Nanostructure as an Approach to Enhance Gas Sensing Property for Acetone Xiangfeng Guan 1,* , Yongjing Wang 2, Peihui Luo 1, Yunlong Yu 1, Dagui Chen 1 and Xiaoyan Li 1 1 Organic Optoelectronics Engineering Research Center of Fujian's ...
inorganics Article Decomposition of d- and f-Shell Contributions to Uranium Bonding from the Quantum Theory of Atoms in Molecules: Application to Uranium and Uranyl Halides Jonathan Tanti 1,2 ID , Meghan Lincoln 1 ID and Andy Kerridge 1,* ID 1 Department of Chemistry, Lancaster University, ...