Results 311 to 319 of about 17,415,045 (319)

Fukui Function and Local Softness as Reactivity Descriptors

2009
Asit Chandra, Minh Tho Nguyen
openaire   +2 more sources

Fukui function: Spin-density and chemical reactivity

The Journal of Chemical Physics, 1986
Marcelo Galván, José L. Gázquez, Alberto Vela   +2 more
openaire   +1 more source

QM/MM methodology, docking and spectroscopic (FT-IR/FT-Raman, NMR, UV) and Fukui function analysis on adrenergic agonist

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2015
S Muthu, Tom Sundius, J Uma Maheswari
exaly  

Antioxidative stress effect of epicatechin and catechin induced by Aβ25-35 in rats and use of the electrostatic potential and the Fukui function as a tool to elucidate specific sites of interaction.

Neuropeptides, 2016
Trinidad Cruz-González, Estephania Cortez-Torres, F. Pérez-Severiano, Blanca Espinosa, Jorge Guevara, A. Pérez-Benítez, F. Meléndez, Alfonso Díaz, Ramsés E. Ramírez   +8 more
semanticscholar   +1 more source

Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV–Visible), Fukui function, antimicrobial and molecular docking study of (E)-1-(3-bromobenzylidene)semicarbazide by DFT method

, 2017
M. Raja, R. Muhamed, S. Muthu, M. Suresh, K. Muthu   +4 more
semanticscholar   +1 more source

Quantifying Electronic Effects in QM and QM/MM Biomolecular Modeling with the Fukui Function

, 2017
W. Helena, Karelina Maria, J. KulikHeather   +2 more
semanticscholar   +1 more source

Fukui function, electronegativity and hardness in the Kohn-Sham theory

2005
José L Gázquez, Alberto Vela, Marcelo Galvan   +2 more
exaly  

A Simple Formula for Evaluation of the Condensed Fukui's Function in Armchair Molecular Models of Nanotubes

Journal of Computational and Theoretical Nanoscience, 2010
exaly  

Radial behavior of gradient expansion approximation to atomic Fukui function and shell structure of atoms

Journal of Computational Chemistry, 1998
exaly