Results 271 to 280 of about 17,415,045 (319)

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

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
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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

On non-negativity of Fukui function indices. II

The Journal of Chemical Physics, 2000
In this article we have tried to critically analyze the factors which cause the condensed Fukui function (FF) indices [f(r)] to attain a negative value in some cases. The evaluation of condensed FF indices needs finite-difference approximation to the electronic charge densities, and the finite-difference approximation needs partitioning of the ...
Ram Kinkar Roy, Kimihiko Hirao, Sourav Pal   +2 more
openaire   +1 more source

A naïve geometrical perspective of Fukui functions: definition of Fukui function skew symmetric matrices described on density function sets

Journal of Mathematical Chemistry, 2012
Recent description on density function (DF) sets of origin shifts is used in the present work to describe in a simple way Fukui functions. The present paper discusses first the possibilities and nuances of the origin shift in sets of three DF, formed by cation, neutral and anion functions; then uses quantum similarity techniques to analyze the ...
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On the quality of the hardness kernel and the Fukui function to evaluate the global hardness

Journal of Computational Chemistry, 2006
AbstractAn approximated hardness kernel, which includes the second derivative with respect to the density of the kinetic energy, the electron–electron coulomb repulsion, and the exchange density functionals, has been tested for the calculation of the global hardness.
Miquel Torrent-Sucarrat, Pedro Salvador, Paul Geerlings, Miquel Solà   +3 more
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Local reactivity through fukui function on endohedral mono-metallofullerenes

Physica. E, Low-Dimensional systems and nanostructures, 2019
Analysis of local reactivity through f−, f° and f+ Fukui functions was performed for (La, Ce, Y, Sc, Gd, Nd, Eu, Tm and Yb)@C82 − C2v(9) mono-endohedral fullerenes. A clear difference was observed for trivalent and divalent compounds.
J. Rodríguez-Zavala
semanticscholar   +1 more source

A direct evaluation of regional Fukui functions in molecules

Chemical Physics Letters, 1999
Abstract A simple formalism to obtain regional Fukui functions is presented. The model is based on an exact relationship between this local reactivity descriptor and the frontier molecular orbitals. Within this approach, it becomes possible to define an orbital Fukui function that directly yields the condensed-to-atom quantity.
Renato R. Contreras, Patricio Fuentealba, Marcelo Galván, Patricia Pérez   +3 more
openaire   +1 more source

Synthesis, characterization, crystallographic aspects, Fukui function, and photodynamic antifungal chemotherapy investigation of Cd(II)-tricyanomethanide coordination polymer: Insights from DFT

Inorganic Chemistry Communications, 2023
D. Majumdar, Jessica Elizabeth Philip, B. Tüzün, Sourav Roy   +3 more
semanticscholar   +1 more source