Results 151 to 160 of about 5,516,918 (194)

Topological Analysis of the Fukui Function

Challenges and Advances in Computational Chemistry and Physics, 2016
Carlos Cárdenas, Patricio Fuentealba, William Tiznado   +2 more
exaly   +2 more sources

Electron Correlation Effects on Fukui Functions

Computational and Theoretical Chemistry, 1996
Abstract The effect of electron correlation on the Fukui function f− (r) is studied for three closed shell molecules of the ambident nucleophile type using the Configuration Interaction with Single and Double excitations (CISD) method. These effects are shown to be of relatively small importance, thereby stressing the reliability of Hartree-Fock type
W Langenaeker
exaly   +3 more sources

Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach [PDF]

ChemPhysChem, 2016
The Fukui function is often used in its atom-condensed form by isolating it from the molecular Fukui function using a chosen weight function for the atom in the molecule.
Diego R. Alcoba, Dimitri Van Neck, Ofelia Ona   +2 more
exaly   +2 more sources

Critical Thoughts on Computing Atom Condensed Fukui Functions [PDF]

Journal of Chemical Physics, 2007
Different procedures to obtain atom condensed Fukui functions are described. It is shown how the resulting values may differ depending on the exact approach to atom condensed Fukui functions. The condensed Fukui function can be computed using either the fragment of molecular response approach or the response of molecular fragment approach.
Ramon Carbó-Dorca i Carré, Stijn Fias, Paul W. Ayers   +2 more
exaly   +6 more sources

Efficient Evaluation of Analytic Fukui Functions

Journal of Chemical Physics, 2008
An efficient method for the analytic evaluation of Fukui functions is proposed. Working equations are derived and numerical results are used to validate the method on medium size set of molecules. In addition to the obvious advantages of analytic differentiation, the proposed method is efficient enough to be considered a practical alternative to the ...
Roberto Flores-Moreno, Joseph Ortiz, Junia Melin   +2 more
exaly   +3 more sources

FUKUI FUNCTION IN CHEMISTRY

ChemInform, 2002
AbstractFor Abstract see ChemInform Abstract in Full Text.
P. Fuentealba, R. Contreras
openaire   +1 more source

Computing Fukui Functions Without Differentiating With Respect to Electron Number. II. Calculation of Condensed Molecular Fukui Functions

Journal of Chemical Physics, 2007
The Fukui function is a frequently used DFT concept in the description of a system’s regioselective preferences to undergo electrophilic, nucleophilic, or radical attacks. Until now, this function has usually been evaluated using finite difference approximations.
Paul Geerlings, Paul W. Ayers, Frank De Proft   +2 more
exaly   +4 more sources

Polarization justified Fukui functions

The Journal of Chemical Physics, 2009
New Fukui functions have been derived within the conceptual density functional theory by the analysis of the polarization effect of a system in static electric field. Resulting Fukui functions accurately reproduce the global softness and electronic dipolar polarizability; they meet the condition ∫[f(r)/r]dr=−(∂μ/∂Z)N and lead to very reasonable values ...
Ludwik, Komorowski, Józef, Lipiński, Paweł, Szarek   +2 more
openaire   +2 more sources

Fukui function and response function for nonlocal and fractional systems

The Journal of Chemical Physics, 2013
We present extensions to our previous work on Fukui functions and linear-response functions [W. Yang, A. J. Cohen, F. D. Proft, and P. Geerlings, J. Chem. Phys. 136, 144110 (2012)10.1063/1.3701562]. Viewed as energy derivatives with respect to the number of electrons and the external potential, all second-order derivatives (the linear-response function,
Degao, Peng, Weitao, Yang
openaire   +2 more sources

Relation Between the Fukui Function and the Coulomb Hole

Journal of Chemical Sciences, 2005
By using a coarse-grain representation of the molecular electronic density, we demonstrate that the value of the condensed Fukui function at an atomic site is directly related to the polarization charge (Coulomb hole) induced by a test electron removed (or added) from (at) the atom.
Mingli Yang, Patrick Senet
exaly   +3 more sources