Research Explorer

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Project

Extracting chemical concepts from quantum chemistry using maximum probability domains.

Outputs and Outcomes

Code

3F000212

Duration

01 October 2012 → 30 September 2016

Funding

Regional and community funding: Special Research Fund, Research Foundation - Flanders (FWO)

Promotor

Patrick Bultinck

Fellow

Guillaume Acke

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.

English

Dutch

English

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