Publications

Recent A1 Articles Published online

The significance of fluctuating charges for molecular polarizability and dispersion coefficients , Y. Cheng, T. Verstraelen , The Journal of Chemical Physics , Published online , 2023
DFT-Quality Adsorption Simulations in Metal–Organic Frameworks Enabled by Machine Learning Potentials , R. Goeminne, L. Vanduyfhuys, V. Van Speybroeck, T. Verstraelen , 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 , A. Chatterjee, J. Sun, K. S. Rawat, V. Van Speybroeck, P. Van der Voort , 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 , C. Siakati, J. Vekeman, F. Tielens, D. Seveno, Y. Pontikes , 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 , K. Heinz, S.M.J. Rogge, A. Kalytta-Mewes, D. Volkmer, H. Bunzen , 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 , V. Van Speybroeck, M. Bocus, P. Cnudde, L. Vanduyfhuys , ACS Catalysis , 13, 17, 11455-11493 , 2023 , IF: 12.9 , 22/161 [Q1]

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Most recent talks

Invited talk
Challenges in modelling realistic metal-organic frameworks at operating conditions , V. Van Speybroeck , 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 , V. Van Speybroeck , 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 , M. Bocus, S. Vandenhaute, V. Van Speybroeck , XLIX Congress of the Physical Chemistry Division of the Società Chimica Italiana , Torino, Italy , Mon, 04/09/2023 to Thu, 07/09/2023

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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

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