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Can I read Algebraic relationships between conceptual DFT quantities and the electronegativity equalization hardness matrix on EtoBox?
Algebraic relationships between conceptual DFT quantities and the electronegativity equalization hardness matrix by Patrick Bultinck; Ramon Carbó-Dorca is a Physics and Astronomy article available to read on EtoBox.
What is Algebraic relationships between conceptual DFT quantities and the electronegativity equalization hardness matrix about?
An alternative method for the calculation of conceptual Density Functional Theory (DFT) quantities from the hardness matrix in the electronegativity equalization method (EEM) is presented. This approach not only allows the speed-up of EEM calculations, but also reveal interesting new relationships between the hardness matrix and atomic charges, Fukui functions, atom condensed softness and molecular electronegativity, hardness and softness.
Who reads Algebraic relationships between conceptual DFT quantities and the electronegativity equalization hardness matrix?
It is typically read by researchers, students, and practitioners in Physics and Astronomy.
- Author
- Patrick Bultinck; Ramon Carbó-Dorca
- Publisher
- Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)
- Published
- 2002
- Language
- EN
- Field
- Physics and Astronomy (Physical Sciences)