Results 161 to 170 of about 5,516,918 (194)

In Pursuit of Negative Fukui Functions: Examples Where the Highest Occupied Molecular Orbital Fails to Dominate the Chemical Reactivity [PDF]

Journal of Molecular Modeling, 2013
Artículo de publicación ISIIn our quest to explore molecules with chemically significant regions where the Fukui function is negative, we explored reactions where the frontier orbital that indicates the sites for electrophilic attack is not the ...
James S M Anderson, Alejandro Toro-Labbe, Carlos Cárdenas   +2 more
exaly   +2 more sources

Some of the next articles are maybe not open access.

Related searches:

Calculation of Fukui Functions Without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor

Journal of Chemical Theory and Computation, 2008
An alternative approach for the calculation of DFT-based reactivity descriptors involving derivatives of the energy with respect to the number of electrons and the external potential is further evaluated. Using functional derivatives with respect to the external potential, the finite difference approximation was avoided for the local calculation of the
Tim, Fievez, Nick, Sablon, Frank, De Proft, Paul W, Ayers, Paul, Geerlings   +4 more
openaire   +2 more sources

Modeling temporary anions in density functional theory: Calculation of the Fukui function

The Journal of Chemical Physics, 2007
Two approaches are investigated for modeling electron densities of temporary anions in density functional theory (DFT). Both rely on an artificial binding of the excess electron, in one case by a compact basis set and in the other by a potential wall.
Tozer, D.j., De Proft, Frank
openaire   +3 more sources

Fukui function: the MO viewpoint revisited

Il Nuovo Cimento D, 1990
It is shown that the density functional definition of the Fukui function leads, when applied to the LCAO-MO formulation, to the familiar density contour maps of the frontier orbitals.
M. Giambiagi, M. Segre de Giambiagi
openaire   +1 more source

Analytical evaluation of Fukui functions and real-space linear response function

The Journal of Chemical Physics, 2012
Many useful concepts developed within density functional theory provide much insight for the understanding and prediction of chemical reactivity, one of the main aims in the field of conceptual density functional theory. While approximate evaluations of such concepts exist, the analytical and efficient evaluation is, however, challenging, because such ...
Yang, W., Cohen, J., De Proft, Frank, Geerlings, Paul   +3 more
openaire   +3 more sources

On the Use of Fractional Charges for Computing Fukui Functions

Molecular Simulation, 2008
Condensed Fukui indices have been computed for a series of organic molecules using fractional charges, as opposed to the conventional approach of performing calculations with the molecular cation and anion. Besides the Fukui function, the eigenvalues, μ, of the highest occupied molecular orbital and lowest unoccupied molecular orbital are also obtained
George Fitzgerald
exaly   +2 more sources

Fukui Functions, Bonding Fukui Functions, or Generalized Polarized Spin Fukui: Which Index Describes Radical Cyclizations?

The Journal of Physical Chemistry A
In this work, the descriptive capacity of different local reactivity indices within the framework of conceptual density functional theory (cDFT) was systematically evaluated to rationalize the mechanism of Bergman, Azabergman, and intramolecular hexadehydro-Diels-Alder (HDDA) radical cyclizations. The conventional Fukui function (FF), the bonding Fukui
José Muñoz Espinoza, Germán Barriga González   +1 more
openaire   +2 more sources

Fukui Functions from the Relaxed Kohn−Sham Orbitals

The Journal of Physical Chemistry A, 1999
The global Fukui function of a molecular system, f(r) = (∂ρ(r)/∂N)v, where ρ is the ground-state density of a system containing N electrons moving in the external potential v(r), is calculated with...
Michalak, A., De Proft, Frank, Geerlings, Paul, Nalewajski, R.   +3 more
openaire   +3 more sources

Machine Learning Estimation of Atom Condensed Fukui Functions

Molecular Informatics, 2015
AbstractTo enable the fast estimation of atom condensed Fukui functions, machine learning algorithms were trained with databases of DFT pre‐calculated values for ca. 23,000 atoms in organic molecules. The problem was approached as the ranking of atom types with the Bradley‐Terry (BT) model, and as the regression of the Fukui function.
Qingyou, Zhang, Fangfang, Zheng, Tanfeng, Zhao, Xiaohui, Qu, João, Aires-de-Sousa   +4 more
openaire   +2 more sources

Polarization justified Fukui functions: The theory and applications for molecules

The Journal of Chemical Physics, 2011
The Fukui functions based on the computable local polarizability vector have been presented for a group of simple molecules. The necessary approximation for the density functional theory softness kernel has been supported by a theoretical analysis unifying and generalizing early concepts produced by the several authors. The exact relation between local
Ludwik Komorowski, Lipiński, Józef, Szarek, Paweł, Piotr Ordon   +3 more
openaire   +2 more sources