On April 10-12, 2024, all researchers working on Metal-organic frameworks were welcomed at the MOFSIM2024 conference in Montpellier.
The MOFSIM2024 workshop aimed to address the current state of the art, limitations, and perspectives on the computational tools applied to metal-organic frameworks with a special emphasis on four main topics:
- Data Management and Standardized Data
- Electronic Structure Methods and Derived Properties
- Reliable Characterization and Modeling of Mesoscale Systems Bridging Length and Time Scales
- Numerical Approaches Needed Towards Tailored MOF Systems for Real Applications
During the workshop, computational modelers as well as experimentalists shared their expertise on each of these four topics.
Since the topic of the conference is closely related to our research, the CMM was well represented. Veronique Van Speybroeck was member of the organizing committee and Ruben Goeminne gave a contributed talk on ‘DFT-Quality Adsorption Simulations in Rigid and Flexible Metal-Organic Frameworks Enabled by Machine Learning Potentials’. Juul De Vos received a poster prize for his poster on ‘High-throughput screening of covalent organic frameworks for carbon capture’. In addition the following posters were presented:
- Understanding and amplifying anomalous behaviour in framework materials through strain engineering, Sven Rogge
- ThermoLIB: a Python platform for a thorough thermodynamic and kinetic characterization of physical and chemical processes in MOFs and COFs, Louis Vanduyfhuys
- How the Layer Alignment in 2D COF impacts Its Electronic Properties: Unraveling its Significance in Water Splitting, Kuber Singh Rawat
- Designing the phase stability in metal-organic frameworks and metal halide perovskites: Two sides of the same strain coin?, Nils Clovin
- Molecular Simulation of Adsorption and Hindered Diffusion in MOFs using Classical Density Functional Theory, Vic De Ridder
- Cluster-based learning for disordered metal-organic frameworks at the mesoscale, Pieter Dobbelaere
- Dielectric Characterization of Metal-Organic Frameworks and Zeolites for Efficient VOC Sensing: A Theoretical Study on Optical Properties, Aparajita Ghosh
- Going beyond a pure force field approach to predict adsorption properties in MOFs in the low pressure regime with quantum accuracy, Siddharth Ravichandran
