Code
3F000212
Duration
01 October 2012 → 30 September 2016
Funding
Regional and community funding: Special Research Fund, Research Foundation - Flanders (FWO)
Promotor
Fellow
Research disciplines
-
Natural sciences
- Theoretical and computational chemistry
- Other chemical sciences
Keywords
Quantum Chemistry
Conceptual Chemistry
Maximum Probability Domains
Project description
The theory of maximum probability domains allows electrons to be statistically localized to regions of space, making Lewis structures deducible from quantum chemical calculations. In this project, a detailed examination of this theory is performed, in which it is extended with new concepts, is coupled to quantum chemical concepts and is put to work in a chemical environment.