Literature DB >> 15945622

Exchange-hole dipole moment and the dispersion interaction.

Axel D Becke1, Erin R Johnson.   

Abstract

A simple model is presented in which the instantaneous dipole moment of the exchange hole is used to generate a dispersion interaction between nonoverlapping systems. The model is easy to implement, requiring no electron correlation (in the usual sense) or time dependence, and has been tested on various atomic and molecular pairs. The resulting C6 dispersion coefficients are remarkably accurate.

Year:  2005        PMID： 15945622     DOI： 10.1063/1.1884601

Source DB:  PubMed          Journal:  J Chem Phys        ISSN： 0021-9606            Impact factor:   3.488


  29 in total

1.  Accuracy of density functionals in the description of dispersion interactions and IR spectra of phosphates and phosphorylated compounds.

Authors:  Ashwani Sharma; Gilles Ohanessian; Carine Clavaguéra
Journal:  J Mol Model       Date:  2014-08-22       Impact factor: 1.810

Review 2.  Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.

Authors:  Anders S Christensen; Tomáš Kubař; Qiang Cui; Marcus Elstner
Journal:  Chem Rev       Date:  2016-04-13       Impact factor: 60.622

3.  Pyochelin Biosynthetic Metabolites Bind Iron and Promote Growth in Pseudomonads Demonstrating Siderophore-like Activity.

Authors:  Anna R Kaplan; Djamaladdin G Musaev; William M Wuest
Journal:  ACS Infect Dis       Date:  2021-02-12       Impact factor: 5.084

4.  Computational Study of Key Mechanistic Details for a Proposed Copper (I)-Mediated Deconstructive Fluorination of N-Protected Cyclic Amines.

Authors:  Alexey L Kaledin; Jose B Roque; Richmond Sarpong; Djamaladdin G Musaev
Journal:  Top Catal       Date:  2021-05-12       Impact factor: 2.910

5.  Hydrogen bonded and stacked geometries of the temozolomide dimer.

Authors:  Okuma Emile Kasende; Jules Tshishimbi Muya; Vincent de Paul N Nziko; Steve Scheiner
Journal:  J Mol Model       Date:  2016-03-14       Impact factor: 1.810

6.  Unraveling the performance of dispersion-corrected functionals for the accurate description of weakly bound natural polyphenols.

Authors:  Florent Di Meo; Imene Bayach; Patrick Trouillas; Juan-Carlos Sancho-García
Journal:  J Mol Model       Date:  2015-10-26       Impact factor: 1.810

7.  First-principles calculations of hybrid inorganic-organic interfaces: from state-of-the-art to best practice.

Authors:  Oliver T Hofmann; Egbert Zojer; Lukas Hörmann; Andreas Jeindl; Reinhard J Maurer
Journal:  Phys Chem Chem Phys       Date:  2021-03-25       Impact factor: 3.676

8.  An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase.

Authors:  Emily Golden; Li-Juan Yu; Flora Meilleur; Matthew P Blakeley; Anthony P Duff; Amir Karton; Alice Vrielink
Journal:  Sci Rep       Date:  2017-01-18       Impact factor: 4.379

9.  The formyloxyl radical: electrophilicity, C-H bond activation and anti-Markovnikov selectivity in the oxidation of aliphatic alkenes.

Authors:  Miriam Somekh; Mark A Iron; Alexander M Khenkin; Ronny Neumann
Journal:  Chem Sci       Date:  2020-10-02       Impact factor: 9.825

10.  High-spin iron(II) complexes with mono-phosphorylated 2,6-diaminopyridine ligands.

Authors:  Christan Schröder-Holzhacker; Berthold Stöger; Ernst Pittenauer; Günther Allmaier; Luis F Veiros; Karl Kirchner
Journal:  Monatsh Chem       Date:  2016-03-30       Impact factor: 1.451
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