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Browsing by UP Author "De Lange, Jurgens Hendrik"
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Adeola, Adedapo Oluwasanu; De Lange, Jurgens Hendrik; Forbes, Patricia B.C. (Elsevier, 2021-12)The increasing concentrations of pharmaceutical and personal care products in water bodies have attracted attention due to the risk of non-target exposures. The application of any graphene-based material for the remediation ...
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Cooper, David L.; De Lange, Jurgens Hendrik; Ponec, Robert (Springer, 2020-11)Two complementary methodologies for extracting useful insights into electronic structure and bonding from contemporary wavefunctions are compared. The first of these, known as the analysis of domain-averaged Fermi holes ...
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Cukrowski, Ignacy; De Lange, Jurgens Hendrik; Adeyinka, Adedapo S.; Mangondo, Paidamwoyo (Elsevier, 2015-02)Nine kinds of inter- and intramolecular interactions were investigated by exploring the topology of electron density in the interatomic regions using standard protocols of QTAIM, IQA and NCI techniques as well as in-house ...
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De Lange, Jurgens Hendrik; Van Niekerk, D.M.E. (Daniel); Cukrowski, Ignacy (Wiley, 2018-10)The total electron density (ED) along the λ2‐eigenvector is decomposed into contributions which either facilitate or hinder the presence of an electron density bridge (DB, often called an atomic interaction line or a bond ...
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De Lange, Jurgens Hendrik; Van Niekerk, D.M.E. (Daniel); Cukrowski, Ignacy (Wiley, 2018-06)Atomic interaction lines (AILs) and the QTAIM's molecular graphs provide a predominantly two‐center viewpoint of interatomic interactions. While such a bicentric interpretation is sufficient for most covalent bonds, it ...
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Cukrowski, Ignacy; De Lange, Jurgens Hendrik; Van Niekerk, D.M.E. (Daniel); Bates, Thomas G. (American Chemical Society, 2020-06)Our MO-based findings proved a bonding nature of each density bridge (DB, or a bond path with an associated critical point, CP) on a Bader molecular graph. A DB pinpoints universal physical and net energy-lowering processes ...
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Mitoraj, Mariusz Pawel; Sagan, Filip; Szczepanik, Dariusz W.; De Lange, Jurgens Hendrik; Ptaszek, Aleksandra L.; Van Niekerk, D.M.E. (Daniel); Cukrowski, Ignacy (Wiley, 2020-03)It is shown herein that intuitive and text‐book steric‐clash based interpretation of the higher energy “in‐in” xylene isomer (as arising solely from the repulsive CH⋅⋅⋅HC contact) with respect to the corresponding ...
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Cukrowski, Ignacy; De Lange, Jurgens Hendrik; Mitoraj, Mariusz Pawel (American Chemical Society, 2014-01)In the present account factors determining the stability of ZnL, ZnL2, ZnL3 complexes (L = bpy, 2,2-bipyridyl) were characterized based on various techniques: the Quantum Theory of Atoms in Molecules (QTAIM), energy ...
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De Lange, Jurgens Hendrik; Van Niekerk, D.M.E. (Daniel); Cukrowski, Ignacy (Royal Society, 2019-09)The shapes of molecular orbitals (MOs) in polyatomic molecules are often difficult for meaningful chemical interpretations. We report protocols to quantify contributions made by individual orbitals (molecular canonical and ...
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De Lange, Jurgens Hendrik; Cukrowski, Ignacy (Wiley, 2017-05)A novel approach for calculating deformation densities is presented, which enables to calculate the deformation density resulting from a change between two chemical states, typically conformers, without the need for radical ...
Now showing items 1-10 of 10