Unravelling energetic and mechanical properties of framework materials by means of advanced electronic-structure methods

01 October 2016 → 30 September 2019
Research Foundation - Flanders (FWO)
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
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.