L. Vanduyfhuys

ThermoLIB: a Python platform for a thorough thermodynamic and kinetic characterization of physical and chemical processes in MOFs and COFs

L. Vanduyfhuys

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Poster

Conference / event / venue

MOFSIM2024

Montpellier, France

Wednesday, 10 April, 2024 to Friday, 12 April, 2024

High-throughput screening of covalent organic frameworks for carbon capture using machine learning

J. De Vos, S. Ravichandran, S. Borgmans, L. Vanduyfhuys, P. Van der Voort, S.M.J. Rogge, V. Van Speybroeck

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Poster

Conference / event / venue

MOFSIM2024

Montpellier, France

Wednesday, 10 April, 2024 to Friday, 12 April, 2024

DFT-Quality Adsorption Simulations in Rigid and Flexible Metal–Organic Frameworks Enabled by Machine Learning Potentials

R. Goeminne, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck

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Talk

Conference / event / venue

MOFSIM2024

Montpellier, France

Wednesday, 10 April, 2024 to Friday, 12 April, 2024

Manipulation of interlayer interactions in 2D covalent organic frameworks towards increased crystallinity

S. Borgmans, S.M.J. Rogge, L. Vanduyfhuys, R. Demuynck, V. Van Speybroeck

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Poster

Conference / event / venue

EUROMOF2019

Paris, France

Sunday, 27 October, 2019 to Wednesday, 30 October, 2019

How to efficiently simulate adsorption at ab initio accuracy?

L. Vanduyfhuys

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Invited talk

Conference / event / venue

2023 French MOFs, COFs and Porous Polymers conference

Paris, France

Tuesday, 23 May, 2023 to Wednesday, 24 May, 2023

On the challenges of simulating accurate adsorption properties and their data management

V. Van Speybroeck, L. Vanduyfhuys

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Invited talk

Conference / event / venue

"Digital Adsorption Data Space" - A IUPAC Task Force Symposium

Online

Tuesday, 30 May, 2023

Molecular simulation of alkane and alkene diffusion in nanoporous membranes to allow for an energy-efficient separation.

B. Schmidt, L. Vanduyfhuys, V. Van Speybroeck

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Poster

Conference / event / venue

Fears 2022

Gent + Belgium

Friday, 28 October, 2022

From Schrödinger to Newton: ab initio derived classical force fields versus machine learning potentials for zeolite properties

B. Mornie

Master of Science in Engineering Physics

2022

Extracting high-dimensional free energy surfaces from molecular simulations to accurately estimate the rate of physical and chemical processes

B. De Bruyn

Master of Science in Engineering Physics

2022

Force field based GCMC simulation for characterisation of adsorption and separation in MOFs

S. Ravichandran, L. Vanduyfhuys, V. Van Speybroeck

ISBN/ISSN:

Poster

Conference / event / venue

2022 French MOFs, COFs and Porous Polymers conference

Montpellier France

Wednesday, 8 June, 2022 to Thursday, 9 June, 2022

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