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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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 ...
In recent years, the indoor pollutions of volatile organic compounds (VOCs) have been much concerned as the inhalation of the slowly released VOCs could induce chronic toxic effects to human health. Acetone is one of the typical VOCs, which has been frequently applied in scientific labs and ...
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, Lancaster LA1 4YB, UK; jonathan.tanti@postgrad.manchester.ac.uk (J...