Construction of accurate force fields from ab initio data
I am interested in new methodologies to derive classical force fields by extracting the relevant information from ab initio calculations. I have contributed to efforts in this area of research for covalent interactions (https://molmod.ugent.be/publications/quickff-program-quick-and-easy-der…) and for the construction of polarizable force fields (https://molmod.ugent.be/publications/direct-computation-parameters-accu…). My research now focuses on force fields that can reproduce non-covalent interaction energies obtained using CCSD(T)/CBS with a minimal amount of parameter fitting.
Understanding novel organosilica materials on the atomic scale
This research features an intense collaboration with Prof. Martens from the Centre for Surface Chemistry and Catalysis (COK-KULeuven). This experimental group recently succeeded in synthesizing a new class of crystalline microporous organosilica. These materials offer great promise to serve as catalysts with an operating window extended to unusually water-rich feedstocks and conditions. Using advanced ab initio methods to model organosilica, I complement and guide their experimental development by obtaining fundamental insights on the atomic scale.
Publications
A1 publications
Published
2021
Nature Materials 2021. 20(7): 1015 - 1023. IF: 47.656 1/165 [Q1]
Journal of the American Chemical Society 2021. 143(13): 4962-4968. IF: 16.383 16/179 [Q1]
2020
ACS Materials Letters 2020. 2(4): 438 - 445. IF: 8.312 50/334 [Q1]
Journal of the American Chemical Society 2020. 142(13): 6007 - 6017. IF: 15.419 15/178 [Q1]
2019
ACS Applied Materials & Interfaces 2019. 11(42): 38697 - 38707.
Journal of Chemical Theory and Computation 2019. 15(5): 3237 - 3249.
Computer Physics Communications 2019. 236: 214 - 223.
Advanced Theory and Simulations 2019. 2(4): 1800177.
2018
Journal of Chemical Theory and Computation 2018. 14(12): 6359 - 6369.
Journal of Computational Chemistry 2018. 39(16): 999 - 1011.
ChemPhysChem 2018. 19(4): 420 - 429.
Nature Communications 2018. 9: 204.
2017
Journal of Physical Chemistry C 2017. 121(45): 25309 - 25322.
Chemistry-A European Journal 2017. 23(47): 11286 - 11293.
Journal of Chemical Theory and Computation 2017. 13(1): 161 - 179.
2016
Chemistry of Materials 2016. 28(16): 5721 - 5732.
Journal of Chemical Theory and Computation 2016. 12(8): 3894 - 3912.
2015
Journal of Computational Chemistry 2015. 36(13): 1015 - 1027. IF: 3.0 92/178 [Q3]
2014
Journal of Chemical Physics 2014.
Other publications
Dissertations [MSc and PhD]
PhD thesis
2019
Doctor of Engineering: Physics, 08/05/2019.
Invited talks [Honorary lectureships, keynotes, plenary talks and invited talks]
Keynotes
2015
CHITEL2015, Torino, IT, 26/07/2015 - 31/07/2015
Invited talks
2018
CECAM workshop: Multi-scale modelling of flexible and disordered porous materials, Paris, FR, 11/06/2018 - 13/06/2018
2014
Visit ALGC, Free University of Brussels (VUB), Brussels, BE, 21/11/2014
Talks
2021
EuroMOF2021: 4th European Conference on Metal Organic Frameworks and Porous Polymers, Kraków, PL, 13/09/2021 - 15/09/2021
2019
Hybrid Materials Group, Cambridge, GB, 21/08/2019
The Grey Group , Cambridge, GB, 20/08/2019
The Goodwin Group, Oxford, GB, 22/07/2019
2018
MOF2018: 6th International Conference on Metal-Organic Frameworks and Open Framework Compounds, Auckland, NZ, 09/12/2018 - 13/12/2018
visit Fredy Manbey, School of Chemistry, University of Bristol, UK, Bristol, GB, 16/05/2018 - 17/05/2018
Congrès français des MOFs, Paris, FR, 16/05/2018 - 17/05/2018
Institute of Physical Chemistry seminar series, Department of Chemistry, University of Basel, Basel, CH, 03/04/2018 - 05/04/2018
docMOF Symposium, Raitenhaslach, DE, 29/04/2018 - 02/05/2018
255th ACS National Meeting & Exposition - Spring 2018, New Orleans, US, 18/03/2018 - 22/03/2018
255th ACS National Meeting & Exposition - Spring 2018, New Orleans, US, 18/03/2018 - 22/03/2018
2017
Visit Fritz-Haber-Insttut der Max-Planck-Gesellschaf, Theory Group, Berlin, DE, 13/12/2017 - 15/12/2017
EuroMOF2017: 2nd European Conference on Metal Organic Frameworks and Porous Polymers, Delft, NL, 29/10/2017 - 01/11/2017
EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017
Thermodynamics 2017, Edinburgh, GB, 05/09/2017 - 08/09/2017
EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017
2016
DAMP, Montpellier, FR, 17/11/2016
TSRC Workshop: “Many-Body Interactions: From Quantum Mechanics to Force Fields”, Telluride, US, 12/07/2016 - 16/07/2016
Density- and response density-based models for Intermolecular Interactions in Molecular Assemblies and in Solids, Nancy, FR, 20/06/2016 - 23/06/2016
Solvay Workshop - Conceptual Quantum Chemistry: Present Aspects and Challenges for the Future, Brussels, BE, 05/04/2016 - 08/04/2016
IAP 7/05, PL3 Meeting “Multiscale modeling and model guided design”, Ghent, BE, 01/03/2016
2015
Chemical Physics Symposium, Waterloo, CA, 06/11/2015 - 08/11/2015
EUROMAT2015, Warsaw, PL, 20/09/2015 - 24/09/2015
EUROMAT2015, Warsaw, PL, 20/09/2015 - 24/09/2015
IAP PL3 meeting, Mons, BE, 05/02/2015
2014
Workshop on Force Fields: From Atoms to Materials, Jülich, DE, 03/11/2014 - 05/11/2014
Workshop on Force Fields: From Atoms to Materials, Jülich, DE, 03/11/2014 - 05/11/2014
WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems, Concepción, CL, 05/10/2014 - 10/10/2014
Symposium on Molecular Electrostatic Potentials, Brussels, BE, 22/10/2014
Telluride Workshop on Many-Body Interactions: From Quantum Mechanics to Force Fields, Telluride, US, 15/06/2014 - 19/06/2014
P7/5 - PL3 meeting, Ghent, BE, 07/02/2014
Annual IAP - WP2 Meeting (P7/05), Ghent, BE, 05/02/2014
Posters
2018
NCCC XIX, Noordwijkerhout, NL, 05/03/2018 - 07/03/2018
2017
EuroMOF2017: 2nd European Conference on Metal Organic Frameworks and Porous Polymers, Delft, NL, 29/10/2017 - 01/11/2017
2016
Density- and response density-based models for Intermolecular Interactions in Molecular Assemblies and in Solids, Nancy, FR, 20/06/2016 - 23/06/2016
CECAM/Psi-k school on Path Integral Quantum Mechanics: Theory, Simulation and Application, Lausanne, CH, 13/06/2016 - 17/06/2016
Quantum Chemistry in Belgium 12, Leuven, BE, 16/02/1016
Quantum Chemistry in Belgium 12, Leuven, BE, 16/02/1016
2015
EUROMAT2015, Warsaw, PL, 20/09/2015 - 24/09/2015
Annual IAP Meeting (2015), Hasselt, BE, 11/09/2015
Flexibility and disorder in Metal-Organic Frameworks, Paris, FR, 03/06/2015 - 05/06/2015
2014
Workshop on Force Fields: From Atoms to Materials, Jülich, DE, 03/11/2014 - 05/11/2014
Workshop on Force Fields: From Atoms to Materials, Jülich, DE, 03/11/2014 - 05/11/2014
Dutch Zeolite Association “On Hybrids and Zeolites”, Ghent, BE, 07/10/2014
WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems, Concepción, CL, 05/10/2014 - 10/10/2014
Annual IAP Meeting (P7/05), Louvain-la-Neuve, BE, 19/09/2014
Annual IAP Meeting (P7/05), Louvain-la-Neuve, BE, 19/09/2014
2013
Annual IAP Meeting (2013), Ghent, BE, 18/09/2013
