Results 221 to 230 of about 10,690,430 (278)

Condensed Fukui function and experimental evaluation of the corrosion inhibition properties of some antipyrinyl‐imidazotriazole and their derivatives for copper in an acidic environment

Journal of the Chinese Chemical Society (Taipei)
The effectiveness of synthesized antipyrinyl‐imidazotriazole and its derivatives as inhibitors for the corrosion of copper alloy in 0.5 M H2SO4 solution was tested using weight loss, electrochemical impedance spectroscopy (EIS) and potentiodyanmic ...
Shymaa Adel Elsayed, Nehal A. Barghout, S. Ragab, E. Abdel‐Latif, H. Etman, Mohamed A. Hamed, N. Eddy, A. El Nemr   +7 more
semanticscholar   +1 more source

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

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

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

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

Development of Fukui Function Based Descriptors for a Machine Learning Study of CO2 Reduction

, 2020
Developing novel methods that capture chemical properties quickly and with reasonable accuracy has emerged as an attractive way to replace time-consuming density functional theory (DFT) calculation...
S. Gusarov, S. Stoyanov, Samira Siahrostami   +2 more
semanticscholar   +1 more source

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. Inability to take care of the relaxation effect and improper charge partitioning techniques have been cited to be the probable reasons.
Ram Kinkar Roy, Sourav Pal, Kimihiko Hirao   +2 more
openaire   +1 more source

Electron density, Kohn–Sham frontier orbitals, and Fukui functions

The Journal of Chemical Physics, 1984
In this note we shall show that the ground-state electron density \(\rho ({\mathbf r})\) is a functional of the highest occupied orbital in Kohn–Sham (Phys Rev 140:A1133, 1965, [1]) theory, \(\psi _{\mathrm {max}}\). The functionals \(\rho [\psi _{\mathrm {max}}]\) for an \((M+\delta )\)-electron system are resolved into three cases and connected to ...
Weitao Yang, Robert G. Parr, R. Pucci
openaire   +1 more source

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

Comparative Study of Molecular Docking, Structural, Electronic, Vibrational Spectra and Fukui Function Studies of Thiadiazole Containing Schiff Base – A Complete Density Functional Study

Polycyclic aromatic compounds (Print), 2020
A detailed first principle study on the three thiadiazole containing Schiff base ligands having phenol, chloro and bromo combinations has been carried out [Density functional theory-DFT/B3LYP/6-311 G (d, p)].
A. K. Pandey, V. Baboo, V. N. Mishra, Vinti Singh, Apoorva Dwivedi   +4 more
semanticscholar   +1 more source