Recent A1 Articles Published online

Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations , R. Oktavian, R. Goeminne, L.T. Glasby, P. Song, R. Huynh, O. T. Qazvini, O. Ghaffari-Nik, N. Masoumifard, J. L. Cordiner, P. Hovington, V. Van Speybroeck, P. Z. Moghadam , Nature Communications , Published online , 2024 , IF: 16.6
New Tricarboxylate Plasticizers for Use in Polylactic Acid: Synthesis, Thermal Behavior, Mechanical Properties and Durability , A. De Bruyne, K.C. Gómez, G. O'Rourke, M. Denayer, J. Vekeman, F. De Proft, W. Stuyck, J. Leinders, P. Van Puyvelde, D. De Vos , Journal of Polymers and the Environment , Published online , 2024 , IF: 5.3 , Q1
Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: An Application to Water Adsorption on Alumina , L. Dumortier, C. Chizallet, B. Creton, T. De Bruin, T. Verstraelen , Journal of Chemical Theory and Computation (JCTC) , Published online , 2024

Most recent A1 Publications


High-Throughput Screening of Covalent Organic Frameworks for Carbon Capture Using Machine Learning , J. De Vos, S. Ravichandran, S. Borgmans, L. Vanduyfhuys, P. Van der Voort, S.M.J. Rogge, V. Van Speybroeck , Chemistry of Materials , 36, 9, 4315-4330 , 2024 , IF: 8.6 , 63/344 [Q1]
Simple Molecular Model for Hydrate Silicate Ionic Liquids, a Realistic Zeolite Precursor , J. Vekeman, D. Vandenabeele, N. Doppelhammer, E. Vandeurzen, E. Breynaert, C.E.A. Kirschhock, T. Verstraelen , Chemistry of Materials , 36, 8, 3886-3897 , 2024 , IF: 8.6 , Q1
Computational Protocol for the Spectral Assignment of NMR Resonances in Covalent Organic Frameworks , S. Vanlommel, S. Borgmans, C. V. Chandran, S. Radhakrishnan, P. Van der Voort, E. Breynaert, V. Van Speybroeck , Journal of Chemical Theory and Computation (JCTC) , 20, 9, 3823–3838 , 2024 , IF: 5.5

Most recent talks

Invited talk
New Frontiers in Modeling Complex Catalytic Cycles at Operating Conditions Bridging Length and Time Scales , V. Van Speybroeck , ICIQ Seminar Programme , Tarragona (Spain) , vr, 19/04/2024
DFT-Quality Adsorption Simulations in Rigid and Flexible Metal–Organic Frameworks Enabled by Machine Learning Potentials , R. Goeminne, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck , MOFSIM2024 , Montpellier, France , wo, 10/04/2024 t/m vr, 12/04/2024
Invited talk
From quantum mechanics to machine learning : Bridging length and time scales in modeling nanoporous materials at operating conditions , V. Van Speybroeck , Seminar Trinity College Dublin , Dublin, Ireland , vr, 15/03/2024

Most recent conference posters

Understanding and amplifying anomalous behaviour in framework materials through strain engineering , S.M.J. Rogge , MOFSIM2024 , Montpellier, France , wo, 10/04/2024 t/m vr, 12/04/2024
How the Layer Alignment in 2D COF Impacts Its Electronic Properties: Unraveling its Significance in Water Splitting , K. S. Rawat, V. Van Speybroeck , MOFSIM2024 , Montpellier, France , wo, 10/04/2024 t/m vr, 12/04/2024