Aran Lamaire

PhD-FWO Fellow (EA17)
+32 (0)9 264 65 61
​​​​​Tech Lane Ghent Science Park, Campus Ardoyen
Technologiepark 46, 9052 Zwijnaarde, Belgium
Office n°023

A1 publications

2019

Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulations Perspective , J. Wieme, S. Vandenbrande, A. Lamaire, V. Kapil, L. Vanduyfhuys, V. Van Speybroeck , 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 , V. Kapil, J. Wieme, S. Vandenbrande, A. Lamaire, V. Van Speybroeck, M. Ceriotti , 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 , A. Lamaire, J. Wieme, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , Journal of Chemical Physics , 150 (9), 094503 , 2019 , IF: 2.997 , 11/36 [Q2]

A2 publications

B publications

P1 publications

Keynote / Plenary / Invited talks

Talks

2019

ZIF-8 as a high-impact shock absorber? Unraveling the anomalous high-rate water intrusion in ZIF-8 by simulation and experiment , S.M.J. Rogge, Y. Sun, A. Lamaire, S. Vandenbrande, J. Wieme, J.-C. Tan, V. Van Speybroeck , MMC , Oxford, United Kingdom , Tue, 18/06/2019

2018

Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks , J. Wieme, C. Caratelli, R. Demuynck, A. De Vos, J. Hajek, A.E.J. Hoffman, A. Lamaire, K. Lejaeghere, S.M.J. Rogge, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Congrès français des MOFs , Paris, France , Wed, 16/05/2018 to Thu, 17/05/2018

Posters

2019

Structural organisation of water in zirconium-based metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, V. Van Speybroeck , MOFSIM2019 , Ghent, Belgium , Thu, 11/04/2019
Nuclear quantum effects in metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck , MOFSIM2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019

2018

Nuclear quantum effects in metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck , Ab initio Modeling in Solid State Chemistry , Torino, Italy , Wed, 05/09/2018
Nuclear quantum effects in metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck , Path Integral Quantum Mechanics: From the Basics to the Latest Developments , Lausanne, Switzerland , Wed, 27/06/2018
Nuclear quantum effects in metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck , 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 , A. Lamaire, J. Wieme, S.M.J. Rogge, V. Van Speybroeck , 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 , A. Lamaire, J. Wieme, S.M.J. Rogge, V. Van Speybroeck , EUROMOF 2017 , Delft, The Netherlands , Mon, 30/10/2017

Dissertations

(D2) , Introducing nuclear quantum effects in metal-organic frameworks via a colored-noise thermostat , A. Lamaire , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck , 2017