Zobrazeno 1 - 4
of 4
pro vyhledávání: '"L. J. Bartolotti"'
Publikováno v:
The Journal of Physical Chemistry A. 113:8677-8682
The weak S1-S3 bonds in the OSSSO trans-disulfoxide and the corresponding sulfone, O(2)SSSO(2), are readdressed at the B3LYP/6-31+G(d) level using both the atoms-in-molecules (AIM) and the electron localization function (ELF) approaches. The S1-S3 bo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20078f627c263f334b4ffe92b2f9b0f8
https://doi.org/10.1021/jp903098f
https://doi.org/10.1021/jp903098f
Autor:
Edward O. Edney, L. J. Bartolotti
Publikováno v:
International Journal of Chemical Kinetics. 26:913-920
A regression based model was developed to determine whether highest occupied molecular orbital (HOMO) energies, calculated using Kohn-Sham orbital density functional theory (DFT), could be used to estimate the OH rate constants of hydrofluorocarbons
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6d8c981346904bb84540096d0be9571e
https://doi.org/10.1002/kin.550260905
https://doi.org/10.1002/kin.550260905
Publikováno v:
ChemInform. 40
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f2f1ba047584d0e8130cd8bc3e7d78e3
https://doi.org/10.1002/chin.200939001
https://doi.org/10.1002/chin.200939001
Autor:
P. K. Acharya, L. J. Bartolotti
Publikováno v:
The Journal of Chemical Physics. 77:4576-4585
The functional derivative of the kinetic energy Ts[ρ↑,ρ↓] of a noninteracting system of particles with density ρ=ρ↑+ρ↓ is evaluated in terms of the Kohn–Sham spin orbital densities ρiσ and Lagrange multipliers eiσ(σ=↑ or ↓). Of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ee635f3ba1b925195226d5f54f88136c
https://doi.org/10.1063/1.444409
https://doi.org/10.1063/1.444409