Results 241 to 250 of about 10,690,430 (278)

The nuclear Fukui function and Berlin’s binding function in density functional theory

The Journal of Chemical Physics, 1996
The recently introduced nuclear Fukui function φα is formally identified as a reactivity index of the density functional theory (according to the postulated criterion of |dμ|) and is shown to constitute the conformational contribution to a change in the molecular electronic chemical potential μ, through the relation dμ|N=∫ f(r)dν(r)dr=−∑αφαdRga, with ...
openaire   +1 more source

Molecular docking, experimental FT-IR spectra, UV–Vis spectra, vibrational analysis, electronic properties, Fukui function analysis of a potential bioactive agent – Proflavine

Journal of the Indian Chemical Society, 2022
A. K. Pandey, D. V. Shukla, V. N. Mishra, Vijay Singh, O. P. Yadav, Apoorva Dwivedi   +5 more
semanticscholar   +1 more source

Fukui Function

2009
Paul Ayers, Weitao Yang, Libero Bartolotti   +2 more
openaire   +2 more sources

Evaluation of electronic and biological interactions between N-[4-(Ethylsulfamoyl)phenyl]acetamide and some polar liquids (IEFPCM solvation model) with Fukui function and molecular docking analysis

, 2021
G. Bharathy, J. Prasana, S. Muthu, Ahmad Irfan, Fazilath Basha Asif, A. Saral, S. Aayisha, R. N. Devi   +7 more
semanticscholar   +1 more source

Molecular structure, spectroscopic, Fukui function, RDG, anti-microbial and molecular docking analysis of higher concentration star anise content compound methyl 4-methoxybenzoate-DFT study

, 2021
M. Beatrice, S. Delphine, M. Amalanathan, M. Mary, H. Robert, K. Mol   +5 more
semanticscholar   +1 more source

Mechanistic insights into the C(sp3)-H heteroarylation of amides and Fukui function analysis of regioselectivity

, 2021
Liying Mu, Wenjing Fan, Xiang-Ai Yuan, Congcong Huang, Dan Li, Siwei Bi   +5 more
semanticscholar   +1 more source

THE NUCLEAR FUKUI FUNCTION

2002
Geerlings, Paul, De Proft, Frank, Balawender, Robert   +2 more
openaire   +2 more sources

Theoretical determination of a reaction intermediate: Fukui function analysis, dual reactivity descriptor and activation energy

Journal of Molecular Structure, 2021
Klaus Bieger
exaly  

Structural Elucidation, Hirshfeld Surface, FMO, Molecular Electrostatic Potential (MEP) and Fukui Function Analyses of a Quinoline Based Schiff Base Compound

Journal of Structural Chemistry
S. Halder, P. C. Mandal, M. Guin, S. Konar   +3 more
semanticscholar   +1 more source

A combined theoretical and experimental investigation on the solvatochromism of fused chromene-furanopyran: Determination of dipole moments, DFT/TD-DFT, chemical reactivity and Fukui Function

Journal of Molecular Structure
Dhaouya Siziani, Yamina Abdi, Belgacem Bezzina, Zineb Attou, N. Bensouilah, Baya Boutemeur   +5 more
semanticscholar   +1 more source