Research Explorer

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Researcher

Louis Vanduyfhuys

Publications & Research Data

Awards & Distinctions

70 Results

2026

MLPs designed for diffusivity of ethane and ethene in ZIF-8 at DFT accuracy

Bernd SchmidtVeronique Van SpeybroeckLouis Vanduyfhuys

2025

Confined hot-pressurized water in Brønsted-acidic beta zeolite speeds up the O demethylation of guaiacol

Massimo BocusElias Van Den BroeckXian WuMathias BalJeroen BomonLouis VanduyfhuysBert F. SelsBert U. W. MaesVeronique Van Speybroeck

A1 Journal Article in NATURE CATALYSIS

Diffusion of light olefins through ZIF-8 unraveled by machine learning potentials

Bernd SchmidtVeronique Van SpeybroeckLouis Vanduyfhuys

Molecular dynamics of membrane partitioning of nifedipine prior to binding calcium channel Cav1.1

Warre DhondtLouis VanduyfhuysAhmadreza Mehdipour

2024

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

Juul De VosSiddharth RavichandranSander BorgmansLouis VanduyfhuysPascal Van Der VoortSven RoggeVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY OF MATERIALS

In-depth thermodynamic and kinetic analysis of ethane diffusion in ZIF-8

Bernd SchmidtPieter CnuddeVeronique Van SpeybroeckLouis Vanduyfhuys

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in zeolitic imidazolate framework-8 at low pressure regime

Siddharth RavichandranMahsa NajafiRuben GoeminneJoeri F. M. DenayerVeronique Van SpeybroeckLouis Vanduyfhuys

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Theoretical understanding and insights on flexible metal–organic frameworks

Louis VanduyfhuysM. WahiduzzamanSven RoggeG. MaurinVeronique Van Speybroeck

Bookchapter in Flexible metal–organic frameworks : structural design, synthesis and properties

2023

A molecular dynamics study on light olefin diffusion in ZIF-8

Bernd SchmidtVeronique Van SpeybroeckLouis Vanduyfhuys

DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials

Ruben GoeminneLouis VanduyfhuysVeronique Van SpeybroeckToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Light olefin diffusion in ZIF-8: A balance between enthalpy and entropy

Bernd SchmidtVeronique Van SpeybroeckLouis Vanduyfhuys

OGRe : optimal grid refinement protocol for accurate free energy surfaces and its application in proton hopping in zeolites and 2D COF stacking

Sander BorgmansSven RoggeLouis VanduyfhuysVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Operando modeling of zeolite-catalyzed reactions using first-principles molecular dynamics simulations

Veronique Van SpeybroeckMassimo BocusPieter CnuddeLouis Vanduyfhuys

A1 Journal Article in ACS CATALYSIS

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

Siddharth RavichandranLouis VanduyfhuysVeronique Van Speybroeck

2022

Applying classical Density Functional Theory to efficiently characterize adsorption of (non-)spherically symmetric guests in MOFs

Vic De RidderLouis Vanduyfhuys

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

Siddharth RavichandranLouis VanduyfhuysVeronique Van Speybroeck

Mechanistic characterization of zeolite-catalyzed aromatic electrophilic substitution at realistic operating conditions

Massimo BocusLouis VanduyfhuysFrank De ProftBert M. WeckhuysenVeronique Van Speybroeck

A2 Journal Article in JACS AU

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

Bernd SchmidtLouis VanduyfhuysVeronique Van Speybroeck

2021

Crystals springing into action : metal–organic framework CUK-1 as a pressure-driven molecular spring

Paul IacomiJi Sun LeeLouis VanduyfhuysKyung Ho ChoPierre FerteyJelle WiemeDominique GranierGuillaume MaurinVeronique Van SpeybroeckJong-San Chang et al.

A1 Journal Article in CHEMICAL SCIENCE

2020

Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction

Simon BailleulKaren DedeckerPieter CnuddeLouis VanduyfhuysMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CATALYSIS

Cation-pi Interactions accelerate the living cationic ring-opening polymerization of unsaturated 2-alkyl-2-oxazolines

Elias Van Den BroeckBart VerbraekenKaren DedeckerPieter CnuddeLouis VanduyfhuysToon VerstraelenKristof Van HeckeValentin-Victor JercaSaron CatakRichard Hoogenboom et al.

A1 Journal Article in MACROMOLECULES

Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loadings and Si/Al ratios using first-principles molecular dynamics simulations

Stefan A. F. NastasePieter CnuddeLouis VanduyfhuysKristof De WispelaereVeronique Van SpeybroeckC. Richard A. CatlowAndrew J. Logsdail

A1 Journal Article in ACS CATALYSIS

2019

Insight into the role of water on the methylation of hexamethylbenzene in H‐SAPO‐34 from first principle molecular dynamics simulations

Simon BailleulSven RoggeLouis VanduyfhuysVeronique Van Speybroeck

A1 Journal Article in CHEMCATCHEM

Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes

Sven RoggeRuben GoeminneRuben DemuynckJuan José Gutiérrez SevillanoSteven VandenbrandeLouis VanduyfhuysMichel WaroquierToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in ADVANCED THEORY AND SIMULATIONS

Modeling weak interactions with spherical atomic electron densities

Toon VerstraelenSteven VandenbrandeFarnaz Heidar ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul W. Ayers

Pillared-layered metal-organic frameworks for mechanical energy storage applications

Jelle WiemeSven RoggePascal G YotLouis VanduyfhuysSu-Kyung LeeJong-San ChangMichel WaroquierGuillaume MaurinVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al)

Alexander HoffmanJelle WiemeSven RoggeLouis VanduyfhuysVeronique Van Speybroeck

A1 Journal Article in Z. Krist.-Cryst. Mater.

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

Thermodynamic modeling of the selective adsorption of carbon dioxide over methane in the mechanically constrained breathing MIL‐53(Cr)

Louis VanduyfhuysGuillaume Maurin

A1 Journal Article in ADVANCED THEORY AND SIMULATIONS

Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals

Louis VanduyfhuysVeronique Van Speybroeck

A1 Journal Article in COMMUNICATIONS PHYSICS

2018

A full computational characterization of the impact of defects on the mechanical stability and gas separation ability of MOFs

Sven RoggeJelle WiemeRuben DemuynckLouis VanduyfhuysSteven VandenbrandeToon VerstraelenMichel WaroquierGuillaume MaurinVeronique Van Speybroeck

Elucidating the vibrational fingerprint of the flexible metal-organic framework MIL-53(Al) using a combined experimental/computational approach

Alexander HoffmanLouis VanduyfhuysIrena NevjesticJelle WiemeSven RoggeHannes DepauwPascal Van Der VoortHenk VrielinckVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks

Louis VanduyfhuysSteven VandenbrandeJelle WiemeMichel WaroquierToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

How chain length and branching influence the alkene cracking reactivity on H-ZSM-5

Pieter CnuddeKristof De WispelaereLouis VanduyfhuysRuben DemuynckJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in ACS CATALYSIS

Intermolecular interactions with coarse-grained electron densities

Toon VerstraelenSteven VandenbrandeFarnaz Heidar ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul W. Ayers

Non-covalent force field expressed in terms of spherical density functions

Toon VerstraelenSteven VandenbrandeFarnaz Heidar-ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul Ayers

On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework

Julianna HajekChiara CaratelliRuben DemuynckKristof De WispelaereLouis VanduyfhuysMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMICAL SCIENCE

Protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks

Ruben DemuynckJelle WiemeSven RoggeKaren DedeckerLouis VanduyfhuysMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals

Louis VanduyfhuysSven RoggeJelle WiemeSteven VandenbrandeG MaurinMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in NATURE COMMUNICATIONS

Variational Hirshfeld Partitioning & Weak Interactions

Toon VerstraelenSteven VandenbrandeFarnaz Heidar ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul W. Ayers

Lecture / Speech

2017

Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations

Ruben DemuynckSven RoggeLouis VanduyfhuysJelle WiemeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Entropy contributions to transition state modeling

Kristof De WispelaereLouis VanduyfhuysVeronique Van Speybroeck

Bookchapter in Modelling and simulation in the science of micro- and Meso-Porous materials

Mechanical properties of a gallium fumarate metal–organic framework : a joint experimental-modelling exploration

Padmini RamaswamyJelle WiemeElsa AlvarezLouis VanduyfhuysJean-Paul ItiéPaul FabryVeronique Van SpeybroeckChristian SerrePascal. G. YotGuillaume Maurin

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

Non-covalent force field expressed in terms of spherical density functions

Toon VerstraelenSteven VandenbrandeFarnaz Heidar ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul W. Ayers

2016

A breathing zirconium metal-organic framework with reversible loss of crystallinity by correlated nanodomain formation

Bart BuekenFrederik VermoorteleMatthew J CliffeMichael T WharmbyDamien FoucherJelle WiemeLouis VanduyfhuysCharlotte MartineauNorbert StockFrancis Taulelle et al.

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations

Jelle WiemeLouis VanduyfhuysSven RoggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Is the error on first-principles volume predictions absolute or relative?

Kurt LejaeghereLouis VanduyfhuysToon VerstraelenVeronique Van SpeybroeckStefaan Cottenier

A1 Journal Article in COMPUTATIONAL MATERIALS SCIENCE

Mechanical energy storage performance of an aluminum fumarate metal-organic framework

Pascal G. YotLouis VanduyfhuysElsa AlvarezJulien RodriguezJean-Paul ItiePaul FabryNathalie GuillouThomas DevicIsabelle BeurroiesPhilip L. Llewellyn et al.

A1 Journal Article in CHEMICAL SCIENCE

Minimal basis iterative stockholder : atoms in molecules for force-field development

Toon VerstraelenSteven VandenbrandeFarnaz Heidar-ZadehLouis VanduyfhuysVeronique Van SpeybroeckMichel WaroquierPaul W Ayers

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

On the stability and nature of adsorbed pentene in Bronsted acid zeolite H-ZSM-5 at 323 K

Julianna HajekJeroen Van der MynsbruggeKristof De WispelaerePieter CnuddeLouis VanduyfhuysMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CATALYSIS

Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion

Sven RoggeJelle WiemeLouis VanduyfhuysSteven VandenbrandeGuillaume MaurinToon VerstraelenMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY OF MATERIALS

Vibrational fingerprint of the absorption properties of UiO-type MOF materials

Andy Van Yperen-De DeyneKevin HendrickxLouis VanduyfhuysGerman SastrePascal Van Der VoortVeronique Van SpeybroeckKaren Hemelsoet

A1 Journal Article in THEORETICAL CHEMISTRY ACCOUNTS

2015

A comparison of barostats for the mechanical characterization of metal-organic frameworks

Sven RoggeLouis VanduyfhuysAn GhyselsMichel WaroquierToon VerstraelenG MaurinVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction

Thomas BogaertsLouis VanduyfhuysDanny VanpouckeJelle WiemeMichel WaroquierPascal Van Der VoortVeronique Van Speybroeck

A1 Journal Article in CRYSTENGCOMM

Insights in the behaviour of metal-organic frameworks through molecular modeling : from force field derivation to thermodynamic analysis

Louis VanduyfhuysVeronique Van Speybroeck

QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input

Louis VanduyfhuysSteven VandenbrandeToon VerstraelenRochus SchmidMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

Semi-analytical mean-field model for predicting breathing in metal–organic frameworks

Louis VanduyfhuysAn GhyselsSven RoggeRuben DemuynckVeronique Van Speybroeck

A1 Journal Article in MOLECULAR SIMULATION

2014

Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al)

PG YotZ BoudeneJ MaciaD GranierLouis VanduyfhuysToon VerstraelenVeronique Van SpeybroeckT DevicC SerreG Ferey et al.

A1 Journal Article in CHEMICAL COMMUNICATIONS

2013

A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials

Louis VanduyfhuysToon VerstraelenDanny VanpouckeMichel WaroquierVeronique Van Speybroeck

On the thermodynamics of framework breathing: a free energy model for gas adsorption in MIL-53

An GhyselsLouis VanduyfhuysMatthias VandichelMichel WaroquierVeronique Van SpeybroeckBerend Smit

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

2012

Ab initio parameterized force field for the metal-organic framework MIL-53(Al)

Louis VanduyfhuysToon VerstraelenMatthias VandichelMichel WaroquierVeronique Van Speybroeck

Ab initio parametrised force field for the flexible metal-organic framework MIL-53(Al)

Louis VanduyfhuysToon VerstraelenMatthias VandichelMichel WaroquierVeronique Van Speybroeck

Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al)

Louis VanduyfhuysToon VerstraelenMatthias VandichelMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility

Louis VanduyfhuysToon VerstraelenMatthias VandichelMichel WaroquierVeronique Van Speybroeck

Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids : application to methanol

Marc Van HouteghemToon VerstraelenAn GhyselsLouis VanduyfhuysMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points

Louis VanduyfhuysToon VerstraelenMatthias VandichelAn GhyselsMichel WaroquierVeronique Van Speybroeck

Using density functional theory for estimating force field parameters

Louis VanduyfhuysToon VerstraelenMatthias VandichelMichel WaroquierVeronique Van Speybroeck

Valence force fields for microporous materials

Toon VerstraelenLouis VanduyfhuysVeronique Van SpeybroeckMichel Waroquier

2010

Development of first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics

Veronique Van SpeybroeckLouis VanduyfhuysToon VerstraelenMatthias VandichelJeroen Van der MynsbruggeMichel Waroquier

Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics

Louis VanduyfhuysToon VerstraelenMatthias VandichelJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck