Ruben Goeminne
Postdoc (EA17) +32 (0)9 264 66 19 Tech Lane Ghent Science Park, Campus Ardoyen Technologiepark 46, 9052 Zwijnaarde, Belgium Office n°024 |
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Published
2023
DFT-Quality Adsorption Simulations in Metal–Organic Frameworks Enabled by Machine Learning Potentials , , Journal of Chemical Theory and Computation (JCTC) , 19, 18, 6313-6325 , 2023
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics , , Nature Communications , 14, 1008 , 2023 , IF: 17.694 , 6/74 [Q1]
2022
Accurately Determining the Phase Transition Temperature of CsPbI3 via Random-Phase Approximation Calculations and Phase-Transferable Machine Learning Potentials , , Chemistry of Materials , 34, 19, 8561–8576 , 2022 , IF: 8.6 , 63/342 [Q1]
2021
Charting the Complete Thermodynamic Landscape of Gas Adsorption for a Responsive Metal-Organic Framework , , JACS (Journal of the American Chemical Society) , 143, 11, 4143–4147 , 2021 , IF: 16.383 , 16/179 [Q1]
2019
Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo / Molecular Dynamics Schemes , , Advanced Theory and Simulations , 2 (4), 1800177 , 2019 , IF: 2.951 , 24/71 [Q2]
Dissertations
(D1) , Development of accurate and reliable methods for in silico modeling of adsorption in nanoporous materials , , Supervisor(s): Prof. Dr. ir. T. Verstraelen , 10/07/2023
(D2) , The development of hybrid MC/MD schemes to model the adsorption of guest molecules in flexible metal-organic frameworks , , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. ir. Toon Verstraelen , 2018
2021
Invited talk
Methane adsorption in DUT-49: an exploration of the osmotic landscape , , Inorganic chemistry group , Dresden, Germany , Thu, 01/04/2021 2022 - 2024
DFT-Quality Adsorption Simulations in Rigid and Flexible Metal–Organic Frameworks Enabled by Machine Learning Potentials , , MOFSIM2024 , Montpellier, France , Wed, 10/04/2024 to Fri, 12/04/2024
Nuclear quantum effects in proton transfer reactions , , Quantum2 on machine learning enhanced sampling , Lausanne, Switzerland , Wed, 29/11/2023 to Fri, 01/12/2023
Accurately determining the transition temperature of metal halide perovskites via RPA calculations and phase-transferable machine learning potentials , , DFT2022 , Brussels, Belgium , Mon, 29/08/2022 to Fri, 02/09/2022
The influence of nuclear quantum effects on proton hopping kinetics in the H-SSZ-13 zeolite through ab initio derived machine learning potentials , , NCCC XXIII , Noordwijkerhout,The Netherlands , Mon, 09/05/2022 to Wed, 11/05/2022
2022 - 2024
Going beyond a pure force field approach to predict adsorption properties in MOFs in the low pressure regime with quantum accuracy , , MOFSIM2024 , Montpellier, France , Wed, 10/04/2024 to Fri, 12/04/2024