Project

Molecular crystal structure prediction with computational multiscale methods

Code
01N06617
Duration
01 January 2017 → 31 October 2021
Funding
Regional and community funding: Special Research Fund
Research disciplines
  • Natural sciences
    • Molecular physics
    • Electrostatics
    • Statistical physics
    • Crystallography
    • Structural and mechanical properties
    • Phase transformations
    • Statistical mechanics
    • Theory and design of materials
    • Quantum chemistry
    • Theoretical and computational chemistry not elsewhere classified
  • Medical and health sciences
    • Biomolecular modelling and design
Keywords
Molecular crystal structure prediction multiscale modeling Model and method development
 
Project description

Molecular crystal structure prediction (CSP) is an industrially relevant problem (pharma, electronics, ...) and comes in reach of state-of-the-art computational methods, as illustrated by three-yearly CSP blind tests. Computational CSP remains a non-trivial problem with fundamental challenges that will be addressed in this project. The final aim is to deliver a computational CSP methodology of interest for the pharmaceutical industry.