| Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations V Kapil, J Wieme, S Vandenbrande, A Lamaire, V Van Speybroeck, ... Journal of chemical theory and computation 15 (5), 3237-3249, 2019 | 11 | 2019 |
| Thermal Engineering of Metal–Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective J Wieme, S Vandenbrande, A Lamaire, V Kapil, L Vanduyfhuys, ... ACS applied materials & interfaces 11 (42), 38697-38707, 2019 | 10 | 2019 |
| On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5 A Lamaire, J Wieme, SMJ Rogge, M Waroquier, V Van Speybroeck The Journal of Chemical Physics 150 (9), 094503, 2019 | 7 | 2019 |
| Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal-organic framework MIL-53 (Al) for water-adsorption applications using … A Lamaire, J Wieme, AEJ Hoffman, V Van Speybroeck Faraday Discussions, 2020 | 1 | 2020 |
| Introducing nuclear quantum effects via colored-noise thermostats and path integral methods to simulate metal-organic frameworks A Lamaire Ghent University, 2017 | | 2017 |
