Results 261 to 270 of about 10,690,430 (278)

Topological Analysis of the Fukui Function

2016
P. Fuentealba, C. Cardenas, R. Pino-Rios, W. Tiznado   +3 more
openaire   +1 more source

Vibrational spectroscopic, quantum computational (DFT), reactivity (ELF, LOL and Fukui), molecular docking studies and molecular dynamic simulation on (6-methoxy-2-oxo-2H-chromen-4-yl) methyl morpholine-4-carbodithioate

Journal of Molecular Liquids, 2023
exaly  

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

Molecular structure, spectroscopic (FT-IR, FT-Raman) studies, Homo–Lumo and Fukui function calculations of 2-Acetyl amino-5-bromo- 4 methyl pyridine by density functional theory

Chemical Data Collections, 2019
K. Santhy, M. D. Sweetlin, S. Muthu, Christina Susan Abraham, M. Raja   +4 more
semanticscholar   +1 more source

Spectroscopic (Ft-Ir, Nmr, Uv-Vis, Fluorescence) and Dft Studies (Molecular Structure, Ir and Nmr Spectral Assignments, Nbo and Fukui Function) of Schiff Bases Derived from 2-Chloro-3-Quinolinecarboxaldehyde

Journal of Structural Chemistry, 2018
S. Beyramabadi, M. Javan-Khoshkholgh, N. Ostad, A. Gharib, M. Ramezanzadeh, M. Sadeghi, Atiye Bazian, A. Morsali   +7 more
semanticscholar   +1 more source

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, A. Vela   +4 more
semanticscholar   +1 more source

Vibrational spectroscopic studies, Fukui functions, HOMO-LUMO, NLO, NBO analysis and molecular docking study of (E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one, a potential precursor to bioactive agents

Journal of Molecular Structure, 2016
Y Sheena Mary, Mohamed I Attia, Ali A El-Emam   +2 more
exaly  

Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m-xylene

Journal of Molecular Structure, 2018
Y Sheena Mary, Stevan Armaković
exaly  

X-ray structural, spectroscopic and computational approach (NBO, MEP, NLO, NPA, fukui function analyses) of (E)-2-((4-bromophenylimino)methyl)-3-methoxyphenol

, 2017
Z. Demircioğlu, Ç. A. Kaştaş, O. Büyükgüngör   +2 more
semanticscholar   +1 more source

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, W. Tiznado   +5 more
semanticscholar   +1 more source