Research Explorer

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Researcher

Aran Lamaire

Awards & Distinctions

13 Results

2024

A computational understanding of nuclear quantum effects and the structural organisation of confined water in nanoporous materials

Aran LamaireVeronique Van Speybroeck

Unraveling the mechanisms of zirconium metal-organic frameworks-based mixed-matrix membranes preventing polysulfide shuttling

Wenqing LuZhenfeng PangAran LamaireFu LiuShan DaiMoises L. PintoRezan Demir-CakanKong Ooi TanVeronique Van SpeybroeckVanessa Pimenta et al.

A2 Journal Article in SMALL SCIENCE

2023

Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics

Massimo BocusRuben GoeminneAran LamaireMaarten Cools-CeuppensToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in NATURE COMMUNICATIONS

Quantum free energy profiles for molecular proton transfers

Aran LamaireMaarten Cools-CeuppensMassimo BocusToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Quantum tunneling rotor as a sensitive atomistic probe of guests in a metal-organic framework

Kirill TitovMatthew R. RyderAran LamaireZhixin ZengAbhijeet K. ChaudhariJames TaylorE. M. MahdiSven RoggeSanghamitra MukhopadhyaySvemir Rudic et al.

A1 Journal Article in PHYSICAL REVIEW MATERIALS

2022

How reproducible are surface areas calculated from the BET equation?

Johannes W. M. OsterriethJames RampersadDavid MaddenNakul RampalLuka SkoricBethany ConnollyMark D. AllendorfVitalie StavilaJonathan L. SniderRob Ameloot et al.

A1 Journal Article in ADVANCED MATERIALS

Truly combining the advantages of polymeric and zeolite membranes for gas separations

Xiaoyu TanSven RobijnsRaymond ThürQuanli KeNiels De WitteAran LamaireYun LiImran AslamDaan Van HavereThibaut Donckels et al.

A1 Journal Article in SCIENCE

2021

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

Aran LamaireJelle WiemeAlexander HoffmanVeronique Van Speybroeck

A1 Journal Article in FARADAY DISCUSSIONS

Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO2 permeation for a more rational MMM development

Raymond ThürDaan Van HavereNiels Van VelthovenSimon SmoldersAran LamaireJelle WiemeVeronique Van SpeybroeckDirk De VosIvo F. J. Vankelecom

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

High-rate nanofluidic energy absorption in porous zeolitic frameworks

Yueting SunSven RoggeAran LamaireSteven VandenbrandeJelle WiemeClive R. SiviourVeronique Van SpeybroeckJin-Chong Tan

A1 Journal Article in NATURE MATERIALS

2019

Modeling the structural and thermal properties of loaded metal–organic frameworks : an interplay of quantum and anharmonic fluctuations

Venkat KapilJelle WiemeSteven VandenbrandeAran LamaireVeronique Van SpeybroeckMichele Ceriotti

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5

Aran LamaireJelle WiemeSven RoggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Thermal engineering of metal–organic frameworks for adsorption applications : a molecular simulation perspective

Jelle WiemeSteven VandenbrandeAran LamaireVenkat KapilLouis VanduyfhuysVeronique Van Speybroeck

A1 Journal Article in ACS APPLIED MATERIALS & INTERFACES