Publications

Recent A1 Articles Published online

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
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 , Published online , 2024 , IF: 8.6 , Q1
Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: An Application to Water Adsorption on Alumina , L. Dumortier, C. Chizallet, T. De Bruin, T. Verstraelen , Journal of Chemical Theory and Computation (JCTC) , Published online , 2024

Most recent A1 Publications

2024

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) , 2024 , IF: 5.5
The application of porous organic polymers as metal free photocatalysts in organic synthesis , M. Debruyne, P. Van der Voort, V. Van Speybroeck, C. Stevens , Chemistry - A European Journal , 2024
Total Revalorization of High Impact Polystyrene (HIPS): Enhancing Styrene Recovery and Upcycling of the Rubber Phase , N.S. Giakoumis, C. Vos, K. Janssens, J. Vekeman, M. Denayer, F. De Proft, C. Marquez, D.E. De Vos , Green Chemistry , 26, 340-352 , 2024 , IF: 9.8 , Q1

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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 Porgramme , Tarragona (Spain) , Fri, 19/04/2024
Talk
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 , Wed, 10/04/2024 to Fri, 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 , Fri, 15/03/2024

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Most recent conference posters

ThermoLIB: a Python platform for a thorough thermodynamic and kinetic characterization of physical and chemical processes in MOFs and COFs , L. Vanduyfhuys , MOFSIM2024 , Montpellier, France , Wed, 10/04/2024 to Fri, 12/04/2024
Molecular Simulation of Adsorption and Hindered Diffusion in MOFs using Classical Density Functional Theory , V. De Ridder, L. Vanduyfhuys , MOFSIM2024 , Montpellier, France , Wed, 10/04/2024 to Fri, 12/04/2024
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 , MOFSIM2024 , Montpellier, France , Wed, 10/04/2024 to Fri, 12/04/2024

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