Topological analysis of the Fukui function
… to the condensed Fukui function approximation. In this work, we propose a methodologically
different way to analyze the Fukui function, a topological analysis of the Fukui function, and …
different way to analyze the Fukui function, a topological analysis of the Fukui function, and …
Topological analysis of the fukui function
… In this work, the Fukui function will be analyzed using the framework of the topological
analysis. First, the Fukui function will be introduced as part of the Density …
analysis. First, the Fukui function will be introduced as part of the Density …
Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital‐weighted fukui function
… Fukui Function, urn:x-wiley:01928651:media:jcc24699:jcc24699-math-0008 , and its topological
analysis… our previous studies on the topological analysis of the Fukui function28, 29 with …
analysis… our previous studies on the topological analysis of the Fukui function28, 29 with …
Topological analysis (BCP) of vibrational spectroscopic studies, docking, RDG, DSSC, Fukui functions and chemical reactivity of 2-methylphenylacetic acid
M Kavimani, V Balachandran, B Narayana… - … Acta Part A: Molecular …, 2018 - Elsevier
… The Fukui function is an index of significant importance for … The analysis of the Fukui
function values is not straightforward … the atomic condensed Fukui function indices based on …
function values is not straightforward … the atomic condensed Fukui function indices based on …
Comparison among four different ways to condense the Fukui function
W Tiznado, E Chamorro, R Contreras… - The Journal of …, 2005 - ACS Publications
… The topological analysis of these two functions, the density and the ELF, has been studied
… topological analysis of the Fukui function. In this work, it will be shown that the Fukui function …
… topological analysis of the Fukui function. In this work, it will be shown that the Fukui function …
Solvent effect on molecular, electronic parameters, topological analysis and Fukui function evaluation with biological studies of imidazo [1, 2-a] pyridine-8-carboxylic …
… The NBO analysis is used to carry out the molecular processes, and the atomic charges …
Fukui functions. Scrutinizing the high energy electrons, ELF, LOL and RDG are the topological …
Fukui functions. Scrutinizing the high energy electrons, ELF, LOL and RDG are the topological …
Spectroscopic, quantum computational, topological, Fukui functions and molecular docking analysis on a potential anti-cancer molecule Nicotinamide by DFT method
K Rajkumar, V Gokulakrishnan, S Anand… - Journal of Molecular …, 2024 - Elsevier
… to these analyses, the local reactivity descriptors like the local softness and Fukui functions
… Furthermore, the molecular docking studies of the molecule were carried out to analyze the …
… Furthermore, the molecular docking studies of the molecule were carried out to analyze the …
Topological Analysis of the Fukui Function
P Fuentealba Rosas, E Florez, W Tiznado Vásquez - 2010 - repositorio.uchile.cl
… to the condensed Fukui function approximation. In this work, we propose a methodologically
different way to analyze the Fukui function, a topological analysis of the Fukui function, and …
different way to analyze the Fukui function, a topological analysis of the Fukui function, and …
Topological analysis of the quantum Hall effect in graphene: Dirac-Fermi transition across van Hove singularities and edge versus bulk quantum numbers
… on a honeycomb lattice in terms of the topological quantum number, with two interests. …
topological number over the entire spectrum. This result indicates a robustness of the topological …
topological number over the entire spectrum. This result indicates a robustness of the topological …
Synthesis, solvent-solute interactions (polar and non-polar), spectroscopic insights, topological aspects, Fukui functions, molecular docking, ADME, and donor …
AR Kumar, S Selvaraj, GPS Mol, M Selvaraj… - Journal of Molecular …, 2024 - Elsevier
… , was facilitated by the UCA-FUKUI v 2.0 software [39], [40], [… draw isosurface plots for the
Fukui function, contributing to the … topology analyses, such as Electron Localization Function (…
Fukui function, contributing to the … topology analyses, such as Electron Localization Function (…
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