Publications
Recent A1 Articles Published online
Absorbing stress via molecular crumple zones: Strain engineering flexibility into the rigid UiO-66 material , , Matter , Published online , 2023 , IF: 19.967 , 16/345 [Q1]
Analysing the potential of the selective dissolution of elastane from mixed fiber textile waste , , - , Published online , 2023
MicMec: Developing the Micromechanical Model to Investigate the Mechanics of Correlated Node Defects in UiO-66 , , J. Phys. Chem. C , Published online , 2023 , IF: 4.177 , 143/345 [Q2]
Most recent A1 Publications
2023
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics , , Nature Communications , 14, 1008 , 2023 , IF: 17.694 , 6/74 [Q1]
Machine Learning Potentials for Metal-Organic Frameworks using an Incremental Learning Approach , , npj Computational Materials , volume 9, issue 1, page 19 , 2023
Most recent talks
Invited talk
Physical constraints on polarization and charge transport in machine-learning potentials. , , Designing The Future: Electro-, Photo- And Thermo-Chemical Water Splitting , Brussels (Belgium) , Mon, 20/02/2023 to Wed, 22/02/2023 Invited talk
Operando modeling of realistic functional nanoporous materials for sustainable chemistry, nanosensing and clean energy , , COLLOQUIUM – GRADUATE PROGRAM IN CHEMISTRY OF PSL , Paris (France) , Wed, 08/02/2023 Keynote
Computational microscopy of substrate binding in lipid transporters , , 2nd Molecular modelling and simulation workshop , Frankfurt, Germany , Thu, 15/12/2022 Most recent conference posters
Molecular simulation of alkane and alkene diffusion in nanoporous membranes to allow for an energy-efficient separation. , , Fears 2022 , Gent + Belgium , Fri, 28/10/2022
A Reactive Force Field for Alumina Systems , , , Blankenberge (Belgium) , Wed, 12/10/2022 to Fri, 14/10/2022
Atomistic insight in the flexibility and heat transport properties of MIL-53(Al) for water-adsorption applications , , MOF2022 , Dresden, Germany , Mon, 05/09/2022 to Tue, 06/09/2022