L. Vanduyfhuys

Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in ZIF-8 at the low-pressure regime

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

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Poster

Conference / event / venue

EUROMOF 2023

Granada,Spain

Sunday, 24 September, 2023 to Wednesday, 27 September, 2023

Molecular Simulation of Adsorption and Hindered Diffusion in MOFs using Classical Density Functional Theory

V. De Ridder, L. Vanduyfhuys

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Poster

Conference / event / venue

MOFSIM2024

Montpellier, France

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

Dielectric Characterization of Metal-Organic Frameworks and Zeolites for Efficient VOC Sensing: A Theoretical Study on Optical Properties

A. Ghosh, L. Vanduyfhuys, G. Maurin, V. Van Speybroeck

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Poster

Conference / event / venue

MOFSIM2024

Montpellier, France

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

Going beyond a pure force field approach to predict adsorption properties in MOFs in the low pressure regime with quantum accuracy

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

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Poster

Conference / event / venue

MOFSIM2024

Montpellier, France

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

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

ISBN/ISSN:

Invited talk

Conference / event / venue

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

Online

Tuesday, 30 May, 2023

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