Topological analysis of the Fukui function

P Fuentealba, E Florez, W Tiznado - Journal of chemical theory …, 2010 - ACS Publications
… 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 …

Topological analysis of the fukui function

P Fuentealba, C Cardenas, R Pino-Rios… - … of topological methods in …, 2016 - Springer
… 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 …

Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital‐weighted fukui function

R Pino‐Rios, O Yañez, D Inostroza… - Journal of …, 2017 - Wiley Online Library
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 …

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 …

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

Solvent effect on molecular, electronic parameters, topological analysis and Fukui function evaluation with biological studies of imidazo [1, 2-a] pyridine-8-carboxylic …

S Selvakumari, KM Potla, D Shanthi, A Irfan… - Journal of Molecular …, 2023 - Elsevier
… 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

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 …

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 …

Topological analysis of the quantum Hall effect in graphene: Dirac-Fermi transition across van Hove singularities and edge versus bulk quantum numbers

Y Hatsugai, T Fukui, H Aoki - Physical Review B—Condensed Matter and …, 2006 - APS
… 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

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 (…