Code
3E010716
Duration
01 October 2016 → 30 September 2019
Funding
Research Foundation - Flanders (FWO)
Promotor
Fellow
Research disciplines
-
Natural sciences
- Applied mathematics in specific fields
- Astronomy and space sciences
- Classical physics
- Condensed matter physics and nanophysics
- Materials physics
- Mathematical physics
- Quantum physics
- Theoretical and computational chemistry
- Other chemical sciences
Keywords
framework materials
DFT
RPA
dispersion
Project description
Their modular make-up, porosity and flexibility make framework materials promising for catalysis and sensors. Traditional electronic-structure methods are not able to capture weak long-range interactions well, which are important to describe framework flexibility and adsorption. This project investigates the applicability of RPA, a many-body approach, to unravel pressure- and adsorption-driven behavior of metal-organic frameworks and Zn(CN)2.