Results 251 to 260 of about 10,690,430 (278)

Comprehensive study of Fenton reaction efficiency on textile wastewater treatment from dye solution to real effluent with emphasis on Fukui function analysis

Journal of Molecular Liquids
Nour El Houda Slama, G. Masmoudi, M. Fizer, Ruslan T. Mariychuk, Hatem Dhaouadi   +4 more
semanticscholar   +1 more source

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

, 2020
P. Zamora, K. Bieger, A. Cuchillo, A. Tello, J. P. Muena   +4 more
semanticscholar   +1 more source

Efficiently Predicting Reaction Rates and Revealing Reactive Sites with a Molecular Image-Vision Transformer and Fukui Function Validation

Industrial & Engineering Chemistry Research
Wufan Ding, Hanchun Chen, Haodong Ji
semanticscholar   +1 more source

Calculation of Fukui Function Without Differentiation to the Number of Electrons. Part III: Local Fukui Function and Dual Descriptor

2008
Calculation of Fukui Function Without Differentiation to the Number of Electrons.
Fievez, Tim, Sablon, Nick, De Proft, Frank, Ayers, P.w., Geerlings, Paul   +4 more
openaire   +1 more source

On the analysis of the Fukui function

2023
P. Fuentealba, C. Cárdenas
openaire   +1 more source

FUKUI FUNCTIONS AND LOCAL SOFTNESS

2002
Henry Chermette, Pascal Boulet, Stefan Portmann   +2 more
openaire   +1 more source

New advances in conceptual-DFT: an alternative way to calculate the Fukui function and dual descriptor

Journal of Molecular Modeling, 2019
J. Sánchez‐Márquez
semanticscholar   +1 more source

Spectroscopic (IR, Raman, UV, NMR) characterization and investigation of reactive properties of pyrazine-2-carboxamide by anti-bacterial, anti-mycobacterial, Fukui function, molecular docking and DFT calculations

, 2020
H. Robert, D. Usha, M. Amalanathan, R. Geetha, M. Mary   +4 more
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  

Experimental and density functional theory (MEP, FMO, NLO, Fukui functions) and antibacterial activity studies on 2-amino-4- (4-nitrophenyl) -5,6-dihydrobenzo [h] quinoline-3-carbonitrile

Journal of Molecular Structure, 2019
Serap Uzun, Esra KoÇ
exaly