Results 301 to 310 of about 17,415,045 (319)

Computing the Fukui function from ab initio quantum chemistry: approaches based on the extended Koopmans’ theorem

Theoretical Chemistry Accounts, 2006
Paul Ayers, Junia Melin
exaly  

Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV–Visible), NLO, NBO, HOMO-LUMO, Fukui function and molecular docking study of (E)-1-(5-bromo-2-hydroxybenzylidene)semicarbazide

, 2017
M. Raja, R. Muhamed, S. Muthu, M. Suresh
semanticscholar   +1 more source

Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?

Journal of Mathematical Chemistry, 2014
Jorge Ignacio Martínez-Araya
exaly  

Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case.

Physical Chemistry, Chemical Physics - PCCP, 2017
Marco Franco-Pérez, Farnaz Heidar-Zadeh, P. Ayers, J. Gázquez, Alberto Vela   +4 more
semanticscholar   +1 more source

On the quality of the hardness kernel and the Fukui function to evaluate the global hardness

Journal of Computational Chemistry, 2007
Miquel Sola, Miquel Torrent Sucarrat
exaly  

Recognition of the electrophilic and nucleophilic centers in molecules via the radical charge transfer Fukui function

Computers & Chemistry, 2000
Jacek Korchowiec
exaly  

A Fukui function‐guided genetic algorithm. Assessment on structural prediction of Sin (n = 12–20) clusters

Journal of Computational Chemistry, 2017
O. Yáñez, Alejandro Vásquez-Espinal, Diego Inostroza, L. Ruiz, Ricardo Pino‐Rios, William Tiznado   +5 more
semanticscholar   +1 more source

The density response kernel, the Fukui function, and other response functions from the Kohn–Sham orbitals

Theoretical Chemistry accounts, 2019
Andrés Cedillo
semanticscholar   +1 more source

Nucleophilic reactivity of the nitroso group. Fukui function DFT calculations for nitrosobenzene and 2-methyl-2-nitrosopropane

Computational and Theoretical Chemistry, 2001
exaly  

13C NMR and Fukui function analysis on C82hydroxylated fullerene through density functional theory

Molecular Physics, 2014
Roberto Flores-Moreno
exaly