Publications

Recent A1 Articles Published online

Access to bio-renewable and CO2-based polycarbonates from exovinylene cyclic carbonates , F. Siragusa, E. Van den Broeck, C. Ocando, A. Müller, G. De Smet, B. U. W. Maes, J. De Winter, V. Van Speybroeck, B. Grignard, C. Detrembleur , ACS Sustainable Chemistry & Engineering , Published online , 2021 , IF: 7.632 , Q1
A comparative study on the photophysical properties of anthocyanins and pyranoanthocyanins , K.T. Phan, S. De Meester, K. Raes, K. De Clerck, V. Van Speybroeck , Chemistry - A European Journal , Published online , 2021 , IF: 4.857
Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal-organic framework MIL-53(Al) for water-adsorption applications using molecular simulations , A. Lamaire, J. Wieme, A.E.J. Hoffman, V. Van Speybroeck , Faraday Discussions , Published online , 2021 , IF: 3.797 , 5/159 [Q2]
The micromechanical model to computationally investigate cooperative and correlated phenomena in metal-organic frameworks , S.M.J. Rogge , Faraday Discussions , Published online , 2021 , IF: 3.797 , 59/159 [Q2]

Most recent A1 Publications

2021

Race against the Machine: can deep learning recognize microstructures as well as the trained human eye? , M. Larmuseau, M. Sluydts, K. Theuwissen, L. Duprez, T. Dhaene, S. Cottenier , Scripta Materialia , 193, 33-37 , 2021 , IF: 5.079

2020

Shape-selective C–H activation of aromatics to biarylic compounds using molecular palladium in zeolites , J. Vercammen, M. Bocus, S. E. Neale, A. Bugaev, P. Tomkins, J. Hajek, S. Van Minnebruggen, A. Soldatov, A. Krajnc, G. Mali, V. Van Speybroeck, D. De Vos , Nature Catalysis , 3, 1002-1009 , 2020
N‐rich porous polymer with isolated Tb3+‐ions displays unique temperature dependent behavior through the absence of thermal quenching , F. Vanden Bussche, A.M. Kaczmarek, S. K. P. Veerapandian, J. Everaert, M. Debruyne, S. Abednatanzi, R. Morent, N. De Geyter, V. Van Speybroeck, P. Van der Voort, C.V. Stevens , Chemistry - A European Journal , 26 (67), 15596-15604 , 2020 , IF: 5.160 , 37/172 [Q1]

Most recent talks

Invited talk
Ruling the free world - and other things computational chemistry can help you with , S.M.J. Rogge , JungChemikerForum Dortmund, Gesellschaft Deutscher Chemiker , online , Mon, 07/12/2020
Talk
The micromechanical model to computationally investigate cooperative and correlated phenomena in metal-organic frameworks , S.M.J. Rogge , Faraday Discussion on Cooperative Phenomena in Framework Materials , online , Thu, 15/10/2020
Invited talk
Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal-organic framework MIL-53(Al) for water-adsorption applications using molecular simulations , V. Van Speybroeck , Cooperative phenomena in framework materials: Faraday Discussion , UK (online) , Tue, 13/10/2020 to Fri, 16/10/2020

Most recent conference posters

Stabilizing the perovskite phase of cesium lead iodide thin films via interfacial strains , T. Braeckevelt, J.A. Steele, K. Lejaeghere, S.M.J. Rogge, M. Roeffaers, J. Hofkens, V. Van Speybroeck , MolSim-2020: Understanding Molecular Simulation , Amsterdam, The Netherlands , Mon, 06/01/2020 to Fri, 17/01/2020
Construction of a Ready-To-Use Database to Enable Accurate High-Throughput Screenings of Covalent Organic Frameworks , J. De Vos, S. Borgmans, S.M.J. Rogge, R. Demuynck, P. Van der Voort, V. Van Speybroeck , MolSim 2020 , Amsterdam, The Netherlands , Mon, 06/01/2020 to Fri, 17/01/2020
Ab initio modeling of the zeolite-catalyzed conversion of alkylphenols into phenol and olefins , M. Bocus, J. Hajek, Y. Liao, B. F. Sels, V. Van Speybroeck , MolSim 2020 , Amsterdam, The Nederlands , Mon, 06/01/2020 to Fri, 17/01/2020