Publications
Recent A1 Articles Published online
The significance of fluctuating charges for molecular polarizability and dispersion coefficients , , The Journal of Chemical Physics , Published online , 2023
DFT-Quality Adsorption Simulations in Metal–Organic Frameworks Enabled by Machine Learning Potentials , , Journal of Chemical Theory and Computation (JCTC) , Published online , 2023
Exploring the Charge Storage Dynamics in Donor–Acceptor Covalent Organic Frameworks Based Supercapacitors by Employing Ionic Liquid Electrolyte , , SMALL , Published online , 2023 , IF: 13.3
Most recent A1 Publications
2023
Elucidating the Impact of Chemical Variability on the Nano-Structure of Fe-Rich Slags , , Journal of Non-Crystalline Solids , 618, 122541 , 2023 , IF: 3.5 , Q1
MOFs for long-term gas storage: Exploiting kinetic trapping in ZIF-8 for on-demand and stimuli-controlled gas release , , Inorganic Chemistry Frontiers , 10, 16, 4763-4772 , 2023 , IF: 7.779 , 3/46 [Q1]
Operando modeling of zeolite catalyzed reactions using first principle molecular dynamics simulations , , ACS Catalysis , 13, 17, 11455-11493 , 2023 , IF: 12.9 , 22/161 [Q1]
Most recent talks
Invited talk
Challenges in modelling realistic metal-organic frameworks at operating conditions , , Nobel Symposium NS193: Metal-organic frameworks – Fundamental science enabling transformative materials , Karlskoga, Sweden , Tue, 19/09/2023 to Fri, 22/09/2023 Invited talk
Operando modelling of functional nanostructured materials for future technologies , , One-day symposium - sorption, transport and catalysis in metal-organic frameworks , Uppsala, Sweden , Mon, 18/09/2023 Talk
Machine Learning Potentials for Accurate Simulations of Zeolite-Catalyzed Reactions , , XLIX Congress of the Physical Chemistry Division of the Società Chimica Italiana , Torino, Italy , Mon, 04/09/2023 to Thu, 07/09/2023 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