Electron density : concepts, computation and DFT applications
by
 
Chattaraj, Pratim Kumar, editor.

Title
Electron density : concepts, computation and DFT applications

Author
Chattaraj, Pratim Kumar, editor.

ISBN
9781394217656
 
9781394217649
 
9781394217632

Physical Description
1 online resource (xxvi, 582 pages)

Abstract
"Electron density is the measure of the probability of finding an electron in a particular location in an atom or molecule. It is observable and can be measured experimentally. Density Functional Theory (DFT) is a quantum chemical computational method based on electron density. DFT can be used to determine structural, magnetic and electronic properties of molecules. DFT constitutes the work horse for modern computational chemistry and physics and has been very successful in analyzing and rationalizing numerous physicochemical processes. However, there are also challenging situations where DFT fails to predict and/or analyze several experimentally observed phenomena, and application is difficult for very large systems such as biological systems due to the limitations on computational resources"-- Provided by publisher.

Local Note
John Wiley and Sons

Subject Term
Electron distribution.
 
Density functionals.
 
Densité électronique.
 
Fonctionnelles densité.
 
Physical & Theoretical.
 
Chemistry.
 
SCIENCE.

Genre
Electronic books.

Added Author
Chattaraj, Pratim Kumar,
 
Chakraborty, Debdutta,

Added Corporate Author
John Wiley & Sons,

Electronic Access
https://onlinelibrary.wiley.com/doi/book/10.1002/9781394217656


LibraryMaterial TypeItem BarcodeShelf Number[[missing key: search.ChildField.HOLDING]]Status
Online LibraryE-Book599244-1001QC793.5 .E626 E44 2024Wiley E-Kitap Koleksiyonu