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Reply to “Comment on ‘Depurated Inversion Method for Orbital‐Specific Exchange Potentials’”
(John Wiley & Sons Inc., 2020-02)
The asymptotic behavior of Hartree-Fock orbitals has been studied by many authors since Handy, Marron and Silverstone (HMS) [1] demonstrated that at large distances r, the radial parts of the Hartree-Fock orbitals unl are ...
Analizando the effects of halogen on properties of a halogenated series of R and S enantiomers analogues alkaloid cocaine-X, X=F, Cl, Br, I.
(Paripex, 2017-12)
The volumes and weight molecular of all members of both series are relationed with the Van der Waals radius X distances with the electronegativities and R of X suggesting that these two properties have influence on the ...
A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surface
(Elsevier Science, 2008-07)
The adsorption of cyclopentene (c-C5H8) on Ni(1 1 1) was studied using DFT and semiempirical calculations. Preferred site and geometry calculations were carried out considering a Ni(1 1 1) surface and a unit cell of 64-atoms. ...