Researcher
Aran Lamaire
- Keywords:Molecular modeling
- Disciplines:Atomic and molecular physics not elsewhere classified, Statistical mechanics, Statistical physics, Thermodynamics, Phase transformations, Quantum physics not elsewhere classified, Computational physics, Condensed matter physics and nanophysics not elsewhere classified
Affiliations
- Department of Applied physics (Department)
Member
From10 Aug 2017 → Today
Projects
1 - 1 of 1
- Influence of nuclear quantum effects on the static and dynamic properties of protic molecules in nanoporous materialsFrom1 Oct 2017 → 30 Sep 2021Funding: FWO fellowships
Publications
1 - 10 of 11
- Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics(2023)
Authors: Massimo Bocus, Ruben Goeminne, Aran Lamaire, Maarten Cools-Ceuppens, Toon Verstraelen
- Quantum tunneling rotor as a sensitive atomistic probe of guests in a metal-organic framework(2023)
Authors: Kirill Titov, Matthew R. Ryder, Aran Lamaire, Zhixin Zeng, Abhijeet K. Chaudhari, James Taylor, E. M. Mahdi, Sven Rogge, Sanghamitra Mukhopadhyay, Svemir Rudic, et al.
- Quantum free energy profiles for molecular proton transfers(2023)
Authors: Aran Lamaire, Maarten Cools-Ceuppens, Massimo Bocus, Toon Verstraelen, Veronique Van Speybroeck
Pages: 18 - 24 - Truly combining the advantages of polymeric and zeolite membranes for gas separations(2022)
Authors: Xiaoyu Tan, Sven Robijns, Raymond Thür, Quanli Ke, Niels De Witte, Aran Lamaire, Yun Li, Imran Aslam, Daan Van Havere, Thibaut Donckels, et al.
Pages: 1189 - 1194 - How reproducible are surface areas calculated from the BET equation?(2022)
Authors: Johannes W. M. Osterrieth, James Rampersad, David Madden, Nakul Rampal, Luka Skoric, Bethany Connolly, Mark D. Allendorf, Vitalie Stavila, Jonathan L. Snider, Rob Ameloot, et al.
- Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metalU+2013organic framework MIL-53(Al) for water-adsorption applications using molecular simulations(2021)
Authors: Aran Lamaire, Jelle Wieme, Alexander Hoffman
Pages: 301 - 323 - Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO2 permeation for a more rational MMM development(2021)
Authors: Raymond Thür, Daan Van Havere, Niels Van Velthoven, Simon Smolders, Aran Lamaire, Jelle Wieme, Dirk De Vos, Ivo F. J. Vankelecom
Pages: 12782 - 12796 - High-rate nanofluidic energy absorption in porous zeolitic frameworks(2021)
Authors: Yueting Sun, Sven Rogge, Aran Lamaire, Steven Vandenbrande, Jelle Wieme, Clive R. Siviour, Jin-Chong Tan
Pages: 1015 - 1023 - Modeling the structural and thermal properties of loaded metal–organic frameworks : an interplay of quantum and anharmonic fluctuations(2019)
Authors: Venkat Kapil, Jelle Wieme, Steven Vandenbrande, Aran Lamaire, Veronique Van Speybroeck, Michele Ceriotti
Pages: 3237 - 3249 - On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5(2019)
Authors: Aran Lamaire, Jelle Wieme, Sven Rogge, Michel Waroquier, Veronique Van Speybroeck