Aran Lamaire
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Published
2024
Unraveling the Mechanisms of Zirconium Metal–Organic Frameworks-Based Mixed-Matrix Membranes Preventing Polysulfide Shuttling , , Small Science , 4, 2300339 , 2024 , IF: 12.7 , 83/424 [Q1]
2023
Quantum tunneling rotor as a sensitive atomistic probe of guests in a metal-organic framework , , Physical Review Materials , 7, 073402 , 2023 , IF: 3.4 , 173/342 [Q3]
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]
Quantum free energy profiles for molecular proton transfers , , Journal of Chemical Theory and Computation , 19, 1, 18–24 , 2023 , IF: 6.578 , 7/36 [Q1]
2022
Truly combining the advantages of polymeric and zeolite membranes for gas separations , , Science , 378, 1189-1194 , 2022 , IF: 63.832 , 2/74 [Q1]
How Reproducible are Surface Areas Calculated from the BET Equation? , , Advanced Materials , 34, 27, 2201502 , 2022 , IF: 29.4 , 8/342 [Q1]
2021
High-rate nanofluidic energy absorption in porous zeolitic frameworks , , Nature Materials , 20 (7), 1015–1023 , 2021 , IF: 47.656 , 1/163 [Q1]
Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO2 permeation for a more rational MMM development , , Journal of Materials Chemistry A , 9 (21), 12782-12796 , 2021 , IF: 14.511 , 9/119 [Q1]
Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal-organic framework MIL-53(Al) for water-adsorption applications using molecular simulations , , Faraday Discussions , 225, 301-323 , 2021 , IF: 4.394 , 71/163 [Q2]
2019
Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulations Perspective , , ACS Applied Materials & Interfaces , 11 (42), 38697-38707 , 2019 , IF: 8.456 , 27/293 [Q1]
Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuations , , Journal of Chemical Theory and Computation , 15 (5), 3237-3249 , 2019 , IF: 5.399 , 5/37 [Q1]
On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5 , , Journal of Chemical Physics , 150 (9), 094503 , 2019 , IF: 2.991 , 12/37 [Q2]
Dissertations
(D1) , A Computational Understanding of Nuclear Quantum Effects and the Structural Organisation of Confined Water in Nanoporous Materials , , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck , 11/09/2024
(D2) , Introducing nuclear quantum effects in metal-organic frameworks via a colored-noise thermostat , , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck , 2017
2022 - 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
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
2021
Harder, better, faster, stronger: Designing hydrophobic cage-type materials as efficient high-rate shock absorbers , , EuroMOF2021 , Online , Wed, 15/09/2021
2019
ZIF-8 as a high-impact shock absorber? Unraveling the anomalous high-rate water intrusion in ZIF-8 by simulation and experiment , , MMC , Oxford, United Kingdom , Tue, 18/06/2019
2018
Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks , , Congrès français des MOFs , Paris, France , Wed, 16/05/2018 to Thu, 17/05/2018
2022 - 2024
Atomistic insight in the flexibility and heat transport properties of MIL-53(Al) for water-adsorption applications , , MOF2022 , Dresden, Germany , Mon, 05/09/2022 to Tue, 06/09/2022
Computationally modelling hydrogen storage and transport in methane clathrates , , Hydrogen Research Event @ Advanced Engineering 2022 , Antwerp, Belgium , Thu, 12/05/2022
2021
Rationalizing the structural organisation of nanoconfined water by tuning the pore architecture of metal-organic frameworks , , EUROMOF2021 , Krakow (online) , Mon, 13/09/2021 to Wed, 15/09/2021
2019
Structural organisation of water in zirconium-based metal-organic frameworks , , EUROMOF 2019 , Paris, France , Mon, 28/10/2019
Structural organisation of water in zirconium-based metal-organic frameworks , , MOFSIM2019 , Ghent, Belgium , Thu, 11/04/2019
Nuclear quantum effects in metal-organic frameworks , , MOFSIM2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
2018
Nuclear quantum effects in metal-organic frameworks , , Ab initio Modeling in Solid State Chemistry , Torino, Italy , Wed, 05/09/2018
Nuclear quantum effects in metal-organic frameworks , , Path Integral Quantum Mechanics: From the Basics to the Latest Developments , Lausanne, Switzerland , Wed, 27/06/2018
Nuclear quantum effects in metal-organic frameworks , , Solvay New Horizons Lectures in Chemistry , Zwijnaarde, Belgium , Fri, 01/06/2018
On the importance of NQEs in modelling the structural properties and thermal expansion of MOF-5 , , MolSim 2018 , Amsterdam, The Netherlands , Thu, 11/01/2018
2017
On the importance of nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5 , , EUROMOF 2017 , Delft, The Netherlands , Mon, 30/10/2017