Back to Search
Start Over
An approximate approach to calculate the potential acting on an electron in a molecule and construct the molecular face.
- Source :
- Computational & Theoretical Chemistry; Sep2013, Vol. 1019, p61-70, 10p
- Publication Year :
- 2013
-
Abstract
- Highlights: [•] An approximate method for representation of molecular face is proposed. [•] The MFs for a series of molecules are shown for evaluating the approximate method. [•] The Fukui descriptors on the MFs for haloalkanes and heterocyclics. [•] The MFs of isolated and stacked bases in DNA double helix. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 2210271X
- Volume :
- 1019
- Database :
- Supplemental Index
- Journal :
- Computational & Theoretical Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 89617496
- Full Text :
- https://doi.org/10.1016/j.comptc.2013.06.039