Aran Lamaire
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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
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
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
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
Introducing nuclear quantum effects via colored-noise thermostats and path integral methods to simulate metal-organic frameworks
A Lamaire
Ghent University, 2017
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