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the conceptual point of view. The magnitude of a¯ predicted in the present computational investigation for five chiral molecules is very small and significantly biased by electron correlation contributions ...
technique. The intermolecular interactions in (I) and (II) were studied in detail via topological electron ‐ density analysis. The obtained results showed hydrogen bonds with a character intermediate between ...
are limited. In this study , sensor applications of cyclic oligothiophenes (nCTs) have been explored by means of DFT ( density functional theory) calculations. Three models, namely, five (5CT)-, six (6CT ...
Full potential linear augmented plane wave calculations have been performed to study the electronic and optical properties of In-rich InxAl1−xN alloys in the hexagonal wurtzite structure ...
to understand the origin of their magnetic behavior.4One‐dimensional coordination polymers can adopt several structural motifs, that is, linear , zigzag, helical, or ladder chains. Correlations between ...
. On the basis of the extent of their linear correlation with the H-bonding energy, we have shortlisted five parameters to model linear equations for predicting EHB values. They are (i) electron density at the BCP ...
calculation methods [natural bond orbital (NBO), atoms-in-molecules (AIM), electron localization function (ELF), reduced density gradient (RDG) and Sign(λ 2(r))ρ(r) functions ]. Our findings indicate whole ...
cutoff scheme with less noise than the traditional basis set used for the uniform electron gas. Then, we collect data from a wide range of electron numbers and densities to systematically test five methods ...
and bonding lead to differing ΔVn values for the same type of atoms in molecules. The Vn analysis focuses on frequently occurring ring structures in drugs and several drug molecules using density functional ...
the topological and geometric properties do not have a significant variation. The topological parameters electron density and Laplacian of electron density show excellent linear correlation with the average length ...
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