Results 11 to 20 of about 5,516,918 (194)
Topological Analysis of the Fukui Function [PDF]
Journal of Chemical Theory and Computation, 2010 In this work an alternative to the analysis of the Fukui function will be presented and compared with the traditional condensed function. The topological analysis allows us to define basins corresponding to different regions of the space, and the ...
Fuentealba Rosas, Patricio +7 more
core +7 more sources
On the condensed Fukui function
The Journal of Chemical Physics, 2000 A critical comparison among recently proposed methods for evaluating the condensed Fukui function neglecting relaxation effects is presented. The sign of the condensed Fukui function is discussed and arguments for a positive definite condensed Fukui ...
Pérez, P, Contreras, R, Fuentealba, P
core +4 more sources
The Fukui matrix : a simple approach to the analysis of the Fukui function and its positive character [PDF]
Physical Chemistry Chemical Physics, 2011 The Fukui matrix is introduced as the derivative of the one-electron reduced density matrix with respect to a change in the number of electrons under constant external potential.
Paul W. Ayers +7 more
core +5 more sources
On the analysis of the Fukui function
, 2023 In this chapter we review the fundamentals and some applications of the Fukui Function. This was defined almost 40 years ago by Robert Parr in a fantastic example of how density-functional-theory provides a formal framework for chemical reactivity ...
Cárdenas Valencia, Carlos Alberto +1 more
core +2 more sources
Comparison among four different ways to condense the Fukui function [PDF]
The Journal of Physical Chemistry A, 2005 Four different ways to condense the Fukui function are compared. Three of them perform a numerical integration over different basins to define the condensed Fukui function, and the other one is the most traditional Fukui function using Mulliken ...
Fuentealba Rosas, Patricio +3 more
core +8 more sources
Symmetry conservation in fukui functions
Journal of Chemical Theory and Computation, 2010 The problem of symmetry breaking in the evaluation of Fukui functions is addressed. It is also demonstrated that a reliable solution of the problem can be achieved using analytic methods.
Flores-Moreno, R.
core +3 more sources
On non-negativity of Fukui function indices
The Journal of Chemical Physics, 1999 In this paper we have analyzed the factors which cause Fukui function (FF) indices to be negative, when evaluated in condensed form through crude finite difference approximation.
Pal, Sourav +5 more
core +2 more sources
Chemical reactivity of quinmerac herbicide through the fukui function
Acta Chimica Slovenica, 2014 In the present work we have calculated DFT reactivity descriptors for quinmerac (7-chloro-3-methylquinoline-8-carboxylic acid) at the MP2/6-311++G(d,p)//B3LYP/6-311++G(2d,2p) level of theory to analyze its reactivity.
Luis Humberto Mendoza-Huizar
doaj +3 more sources
Kick–Fukui: A Fukui Function-Guided Method for Molecular Structure Prediction
Journal of Chemical Information and Modeling, 2021 Here, we introduce a hybrid method, named Kick-Fukui, to explore the potential energy surface (PES) of clusters and molecules using the Coulombic integral between the Fukui functions in the first screening of the best individuals. In the process, small stable molecules or clusters whose combination has the stoichiometry of the explored species are used
Osvaldo Yañez +7 more
openaire +3 more sources
Relativistic effects on the Fukui function [PDF]
Theoretical Chemistry Accounts, 2010 The extent of relativistic effects on the Fukui function, which describes local reactivity trends within conceptual density functional theory (DFT), and frontier orbital densities has been analysed on the basis of three benchmark molecules containing the heavy elements: Au, Pb, and Bi.
Sablon, Nick +4 more
openaire +3 more sources