Recent A1 Articles Published online

Absorbing stress via molecular crumple zones: Strain engineering flexibility into the rigid UiO-66 material , S.M.J. Rogge, S. Borgmans, V. Van Speybroeck , Matter , Published online , 2023 , IF: 19.967 , 16/345 [Q1]
Analysing the potential of the selective dissolution of elastane from mixed fiber textile waste , K.T. Phan, S. Ügdüler, L. Harinck, R. Denolf, M. Roosen, G. O'Rourke, D. De Vos, V. Van Speybroeck, K. De Clerck, S. De Meester , - , Published online , 2023
MicMec: Developing the Micromechanical Model to Investigate the Mechanics of Correlated Node Defects in UiO-66 , J. Vandewalle, J. De Vos, S.M.J. Rogge , J. Phys. Chem. C , Published online , 2023 , IF: 4.177 , 143/345 [Q2]

Most recent A1 Publications


Simulations in the era of exascale computing , C. Chang, V. L. Deringer, K. S. Katti, V. Van Speybroeck, C. M. Wolverton , Nature Reviews Materials , 2023
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics , M. Bocus, R. Goeminne, A. Lamaire, M. Cools-Ceuppens, T. Verstraelen, V. Van Speybroeck , Nature Communications , 14, 1008 , 2023 , IF: 17.694 , 6/74 [Q1]
Machine Learning Potentials for Metal-Organic Frameworks using an Incremental Learning Approach , S. Vandenhaute, M. Cools-Ceuppens, S. DeKeyser, T. Verstraelen, V. Van Speybroeck , 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. , T. Verstraelen , 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 , V. Van Speybroeck , COLLOQUIUM – GRADUATE PROGRAM IN CHEMISTRY OF PSL , Paris (France) , Wed, 08/02/2023
Computational microscopy of substrate binding in lipid transporters , A. R. Mehdipour , 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. , B. Schmidt, L. Vanduyfhuys, V. Van Speybroeck , Fears 2022 , Gent + Belgium , Fri, 28/10/2022
A Reactive Force Field for Alumina Systems , L. Dumortier, B. Creton, T. De Bruin, T. Verstraelen , , 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 , A. Lamaire, J. Wieme, A. Hoffman, V. Van Speybroeck , MOF2022 , Dresden, Germany , Mon, 05/09/2022 to Tue, 06/09/2022