Jelle Vekeman

FWO postdoc (WE05)
+32 (0)9 264 65 60
​​​​​Tech Lane Ghent Science Park, Campus Ardoyen
Technologiepark 46, 9052 Zwijnaarde, Belgium
Office n°028

Research Interests

I am interested in large-scale, atomistic simulations of physicochemical processes in liquids, such as self-assembly, solvation and nucleation. Currently, my two main research projects concern

  • the detailed characterization of (zeolite) nucleation processes.
  • the prediction and rationalization of polymer solvation in the context of chemical and physical plastic recycling.

Research Biography

Currently, I am an FWO postdoctoral junior fellow at the Center for Molecular Modeling, Ghent University. I graduated in 2014 as a Master of Science in Chemistry at Ghent University after performing my master thesis at the IQCC (Institute of Computational Chemistry and Catalysis) at the University of Girona (Spain) during a 10-month Erasmus exchange under supervision of Prof. Solá, Dr. Matito and Prof. Bultinck. After a gap year, I started my PhD in the framework of a Marie Sklodowska-Curie innovative training network during which I spent 1.5 years at the University of Valencia (Spain) under supervision of Prof. Sánchez De Merás and Prof. García Cuesta, 1 year at the University of Perugia (Italy) under supervision of Prof. Faginas Lago and 10 months at industrial partner Alya Technology and Innovation in Sabadell (Spain) under supervision of Prof. Vega. I obtained my PhD in July 2019 while I was already working (since April 2019) at the ALGC (Eenheid Algemene Chemie) group of Vrije Universiteit Brussel under supervision of Prof. Tielens and Prof. De Proft. I stayed there until September 2020, after which I moved to the Center for Molecular Modeling at Ghent University for another postdoctoral research project under supervision of Prof. Verstraelen. In 2022, I obtained a personal postdoctoral fellowship from the Research Foundation-Flanders which runs until October 2025.


I am a teaching assistant to the following courses:

  • Electricity, Mangetism and Sensors (BSc in Bioscience Engineering)
  • Electricity and Magnetism (BSc in Biosciences)
  • Computational Physics (MSc in Physics and Astronomy)
  • Molecular Simulations for Biosystems (MSc in Biochemistry and Biotechnology)

A1 Publications

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 , 36, 8, 3886-3897 , 2024 , IF: 8.6 , Q1
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


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
A Molecular Understanding of Citrate Adsorption on Calcium Oxalate Polyhydrates , Y. Su, J. Vekeman, F. Siro Brigiano, E. P. Hessou, Y. Zhao, D. Sorgeloos, M. Raes, T. Hauffman, K. Li, F. Tielens , Physical Chemistry Chemical Physics (PCCP) , 25, 12148-12156 , 2023 , IF: 3.945 , Q1
Development of Accurate Potentials for the Physisorption of Water on Graphene , J. Vekeman, I. García Cuesta, N. Faginas-Lago, J. Sánchez-Marín, A. Sánchez de Merás , The Journal of Chemical Physics , 158, 024104 , 2023 , IF: 4.304


Synergistic Effects in the Activity of Nano-Transition-Metal clusters Pt12M (M = Ir, Ru or Rh) for NO dissociation , J. Vekeman, Q. Wang, X. Deraet, D. Bazin, F. De Proft, H. Guesmi, F. Tielens , ChemPhysChem , 23, 21, e202200740 , 2022 , IF: 3.151
A Sustainable Way of Recycling Polyamides: Dissolution and Ammonolysis of Polyamides to Diamines and Diamides Using Ammonia and Biosourced Glycerol , W. Stuyck, K. Janssens, M. Denayer, F. De Schouwer, R. Coeck, K.V. Bernaerts, J. Vekeman, F. De Proft , Green Chemistry , 24, 6923-6930 , 2022 , IF: 11.034
Nanostructured Materials and Heterogeneous Catalysis: A Succint Review Regarding DeNox Catalysis , D. Bazin, J. Vekeman, Q. Wang, X. Deraet, F. De Proft, H. Guesmi, F. Tielens , Comptes Rendus. Chimie , 25, S3, 163 , 2022 , IF: 3.117

Non CMM publications (A1)

Towards a Predictive Model for Polymer Solubility Using the Noncovalent Interaction Index: Polyethylene as a Case Study , M. Denayer, J. Vekeman, F. Tielens, F. De Proft , Physical Chemistry Chemical Physics (PCCP) , 23, 25374-25387 , 2021 , 3.676
Study on the biological behaviors of Ca-P coatings with different morphology on carbon/carbon composites , Y. Su, K. Li, J. Vekeman, E. P. Hessou, F. Tielens, J. Wang , Materials Science and Engineering C , 129, October 2021, 112391 , 2021 , 7.328 , 7/40
Grand Canonical Monte Carlo Simulations to Determine the Optimal Interlayer Distance of a Graphene Slit-Shaped Pore for Adsorption of Methane, Hydrogen and their Equimolar Mixture , J. Vekeman, D. Bahamon, I. García Cuesta, N. Faginas-Lago, J. Sánchez-Marín, A. Sánchez de Merás, L.F. Vega , Nanomaterials , 11, 10, 2534 , 2021 , 5.076
Lanthanum Carbonate to Control Plasma and Urinary Oxalate Level in Type 1 Primary Hyperoxaluria? , A. Pozdzik, C. David, J. Vekeman, F. Tielens, M. Daudon , International Journal of Urology Case Reports , 4, 4, 235-238 , 2021 , 3.369 , Q2
In Search of an efficient Complexing Agent for Oxalates and Phosphates: A Quantum Chemical Study , J. Vekeman, J. Torres, C.E. David, E. Van de Perre, K.M. Wissing, E. Letavernier, D. Bazin, M. Daudon, A. Pozdzik, F. Tielens , Nanomaterials , 11, 7, 1763 , 2021 , 5.076 , 35/160 [Q1]
Opportunities Given by Density Functional Theory in Pathological Calcifications , F. Tielens, J. Vekeman, D. Bazin, M. Daudon , Comptes Rendus. Chimie , 24, S2, 1-10 , 2021 , 2.223 , Q3
Morphology of Calcium Oxalate Polyhydrates: A Quantum Chemical and Computational Study , T. Debroise, T. Sedzik, J. Vekeman, Y. Su, C. Bonhomme, F. Tielens , Crystal Growth & Design , 20,6,3807-3815 , 2020 , 4.153
Modeling of Complex Interaces: From Surface Chemistry to Nano Chemistry , J. Vekeman, F. Tielens , Nanomaterials , 10,3,540 , 2020 , 4.034
Unravelling Phosphate Adsorption on Hydrous Ferric Oxide Surfaces at the Molecular Level , Y. Weng, J. Vekeman, H. Zhang, L. Chou, M. Elskens, F. Tielens , Chemosphere , 261,127776 , 2020 , 5.778
One Step Further in the Elucidation of the Crystallographic Structure of Whitlockite , T. Debroise, E. Colombo, G. Belletti, J. Vekeman, Y. Su, R. Papoular, N. S. Hwang, D. Bazin, M. Daudon, P. Quaino, F. Tielens , Crystal Growth & Design , 20,4,2553-2561 , 2019 , 4.153
Flexibility in the Graphene Sheet: The Influence on Gas Adsorption from Molecular Dynamics Studies , J. Vekeman, J. Sánchez-Marín, A. Sánchez de Merás, I. García Cuesta, N. Fagina , The Journal of Physical Chemistry C , 123,46,28035-28047 , 2019 , 4.189
Molecular Dynamics of CH4/N2 Mixtures on a Flexible Graphene Layer: Adsorption and Selectivity Case Study , J. Vekeman, N. Faginas-Lago, A. Lombardi, A. Sánchez, I. García Cuesta, M. Rosi , Frontiers in Chemistry , 7,386 , 2019 , 3.420
Potential Models for the Simulation of Methane Adsorption on Graphene: Development and CCSD(T) Benchmarks , J. Vekeman, I.G. Cuesta, N. Faginas-Lago, J. Wilson, J. Sánchez-Marín, A. Sánchez de Merás , Physical Chemistry Chemical Physics (PCCP) , 20,39,25518-25530 , 2018 , 3.567
Modeling the Interaction of Carbon Monoxide with Flexible Graphene: From Coupled Cluster Calculations to Molecular Dynamics Studies , J. Wilson, N. Faginas-Lago, J. Vekeman, I.G. Cuesta, J. Sánchez-Marín, A. Sánchez de Merás , ChemPhysChem , 19,6,774-783 , 2018 , 3.144

Other Publications

A2 publications


Rules All PIs Should Follow , J.S. Chen, C.Y. Huang, S. Lanke, M.S. Fernandopulle, Y. Ji, Y. Zhi, S.G. Rodríguez, A.Y. Frommel, M. Lukacisin, Y. Zhang, C.N. Zdenek, X.-Y. Wu, S. Seenuvasaragavan, Y. Zhuang, C. Bergh, J. Coulbois, S. Salloum-Asfar, B. Cao, K. Davis, F. Oda, N. Konstantinides, L. Zhang, D. Agarwal, J.N. Rainaldi, J. Kadlec, J. Vekeman, V.A. Kanicherla, K. Oi, K.J. Isaacson, R. Ganji, E. Dawson-Glass , Science , 376, 6588, 24-26 , 2022 , 47.73

P1 publications


Nitrogen Gas on Graphene , J. Vekeman, N. Faginas-Lago, I.G. Cuesta, J. Sánchez-Marín, A. Sánchez de Merás , International Conference on Computational Science and its Applications , 563-578 , 2018

Keynote / Plenary / Invited talks




Nitrogen Gas on Graphene , J. Vekeman, N. Faginas-Lago, I.G. Cuesta, J. Sánchez-Marín, A. Sánchez de Merás , International Conference on Computational Science and its Applications , 563-578 , 2018