Louis Vanduyfhuys
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View article: Best‐Practice Reporting for Porous Materials Adsorption Data
Best‐Practice Reporting for Porous Materials Adsorption Data Open
Recent decades have seen an enormous evolution of novel porous materials for catalysis, energy efficient processes, and sustainable technologies to improve life quality. Adsorption characterization is essential to provide descriptors of ma…
View article: Best‐Practice Reporting for Porous Materials Adsorption Data
Best‐Practice Reporting for Porous Materials Adsorption Data Open
Recent decades have seen an enormous evolution of novel porous materials for catalysis, energy efficient processes, and sustainable technologies to improve life quality. Adsorption characterization is essential to provide descriptors of ma…
View article: Molecular dynamics of membrane partitioning of nifedipine prior to binding calcium channel Cav1.1
Molecular dynamics of membrane partitioning of nifedipine prior to binding calcium channel Cav1.1 Open
An increasing number of ligand-bound membrane protein structures reveal ligand-binding sites on the lipid-exposed surface of the protein within the membrane bilayer. Binding events to such sites have previously been studied using molecular…
View article: High-performance hydrophobic MOFs for selective acetone capture under humid conditions
High-performance hydrophobic MOFs for selective acetone capture under humid conditions Open
A synergistic computational and experimental approach identified CAU-11(Al) as a top-performing adsorbent for selective acetone capture under humid conditions, combining high hydrophobicity and large acetone uptake at low concentrations.
View article: Long-Range and Coupled Rotor Dynamics in NO<sub>2</sub>-MIL-53(Al) by Classical Molecular Dynamics
Long-Range and Coupled Rotor Dynamics in NO<sub>2</sub>-MIL-53(Al) by Classical Molecular Dynamics Open
[Image: see text] By tuning the steric environment and free pore space in metal–organic frameworks, a large variety of rotor dynamics of the organic linkers can appear. Nitrofunctionalized MIL-53 is a terephthalate-linker-based MOF that sh…
View article: High-Throughput Screening of Covalent Organic Frameworks for Carbon Capture Using Machine Learning
High-Throughput Screening of Covalent Organic Frameworks for Carbon Capture Using Machine Learning Open
Postcombustion carbon capture provides a high-potential pathway to reduce anthropogenic CO2 emissions in the short term. In this respect, nanoporous materials, such as covalent organic frameworks (COFs), offer a promising platform as adsor…
View article: OGRe: Optimal Grid Refinement Protocol for Accurate Free Energy Surfaces and Its Application in Proton Hopping in Zeolites and 2D COF Stacking
OGRe: Optimal Grid Refinement Protocol for Accurate Free Energy Surfaces and Its Application in Proton Hopping in Zeolites and 2D COF Stacking Open
While free energy surfaces are the crux of our understanding of many chemical and biological processes, their accuracy is generally unknown. Moreover, many developments to improve their accuracy are often complicated, limiting their genera…
View article: OGRe: Optimal grid refinement protocol for accurate free energy surfaces and its application to proton hopping in zeolites and 2D COF stacking
OGRe: Optimal grid refinement protocol for accurate free energy surfaces and its application to proton hopping in zeolites and 2D COF stacking Open
While free energy surfaces are the crux of our understanding in many chemical and biological processes, their accuracy is generally unknown. Moreover, many developments to improve their accuracy are often complicated, impeding their genera…
View article: DFT-Quality Adsorption Simulations in Metal–Organic Frameworks Enabled by Machine Learning Potentials
DFT-Quality Adsorption Simulations in Metal–Organic Frameworks Enabled by Machine Learning Potentials Open
Nanoporous materials such as metal-organic frameworks (MOFs) have been extensively studied for their potential for adsorption and separation applications. In this respect, grand canonical Monte Carlo (GCMC) simulations have become a well-e…
View article: Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations
Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations Open
Within this Perspective, we critically reflect on the role of first-principles molecular dynamics (MD) simulations in unraveling the catalytic function within zeolites under operating conditions. First-principles MD simulations refer to me…
View article: DFT-quality adsorption simulations in MOFs enabled by machine learning potentials
DFT-quality adsorption simulations in MOFs enabled by machine learning potentials Open
Scripts and data for reproducibility of the results. The data_total_unconstrained.zip dataset is an update of the optimization trajectories in data.zip, in which total unconstrained energies and forces are reported.
View article: CCDC 2019981: Experimental Crystal Structure Determination
CCDC 2019981: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2019980: Experimental Crystal Structure Determination
CCDC 2019980: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2019979: Experimental Crystal Structure Determination
CCDC 2019979: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Mechanistic Characterization of Zeolite-Catalyzed Aromatic Electrophilic Substitution at Realistic Operating Conditions
Mechanistic Characterization of Zeolite-Catalyzed Aromatic Electrophilic Substitution at Realistic Operating Conditions Open
Zeolite-catalyzed benzene ethylation is an important industrial reaction, as it is the first step in the production of styrene for polymer manufacturing. Furthermore, it is a prototypical example of aromatic electrophilic substitution, a k…
View article: Crystals springing into action: metal–organic framework CUK-1 as a pressure-driven molecular spring
Crystals springing into action: metal–organic framework CUK-1 as a pressure-driven molecular spring Open
Mercury porosimetry and in situ high pressure single crystal X-ray diffraction revealed the wine-rack CUK-1 MOF as a unique crystalline material capable of a fully reversible mechanical pressure-triggered structural contraction.
View article: CCDC 1956707: Experimental Crystal Structure Determination
CCDC 1956707: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations
Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations Open
The methanol-to-hydrocarbon process is known to proceed autocatalytically in H-ZSM-5 after an induction period where framework methoxy species are formed. In this work, we provide mechanistic insight into the framework methylation within H…
View article: Cation−π Interactions Accelerate the Living Cationic Ring-Opening Polymerization of Unsaturated 2-Alkyl-2-oxazolines
Cation−π Interactions Accelerate the Living Cationic Ring-Opening Polymerization of Unsaturated 2-Alkyl-2-oxazolines Open
Cation-dipole interactions were previously shown to have a rate-enhancing effect on the cationic ring-opening polymerization (CROP) of 2-oxazolines bearing a side-chain ester functionality. In line with this, a similar rate enhancement-via…
View article: Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction
Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction Open
View article: Thermal Engineering of Metal–Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective
Thermal Engineering of Metal–Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective Open
Thermal engineering of metal-organic frameworks for adsorption-based applications is very topical in view of their industrial potential, in particular, since heat management and thermal stability have been identified as important obstacles…
View article: Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals
Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals Open
View article: Insight into the Role of Water on the Methylation of Hexamethylbenzene in H‐SAPO‐34 from First Principle Molecular Dynamics Simulations
Insight into the Role of Water on the Methylation of Hexamethylbenzene in H‐SAPO‐34 from First Principle Molecular Dynamics Simulations Open
The methylation of hexamethylbenzene with methanol is one of the key reactions in the methanol‐to‐olefins hydrocarbon pool reaction cycle taking place over the industrially relevant H‐SAPO‐34 zeolite. This methylation reaction can occur ei…
View article: The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al)
The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al) Open
The mechanism inducing the breathing in flexible metal-organic frameworks, such as MIL-53(Al), is still not fully understood. Herein, the influence of lattice vibrations on the breathing transition in MIL-53(Al) is investigated to gain ins…
View article: Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes
Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes Open
Herein, a hybrid Monte Carlo (MC)/molecular dynamics (MD) simulation protocol that properly accounts for the extraordinary structural flexibility of metal–organic frameworks (MOFs) is developed and validated. This is vital to accurately pr…
View article: Pillared-layered metal–organic frameworks for mechanical energy storage applications
Pillared-layered metal–organic frameworks for mechanical energy storage applications Open
Breathing metal–organic frameworks (MOFs) are promising candidates for mechanical energy storage. Theoretical and experimental measurements reveal the potential of pillared-layered MOFs.
View article: Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks
Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks Open
Various kinds of flexibility have been observed in metal-organic frameworks, which may originate from the topology of the material or the presence of flexible ligands. The construction of free energy profiles describing the full dynamical …
View article: How Chain Length and Branching Influence the Alkene Cracking Reactivity on H-ZSM-5
How Chain Length and Branching Influence the Alkene Cracking Reactivity on H-ZSM-5 Open
Catalytic alkene cracking on H-ZSM-5 involves a complex reaction network with many possible reaction routes and often elusive intermediates. Herein, advanced molecular dynamics simulations at 773 K, a typical cracking temperature, are perf…
View article: Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks Open
QuickFF was originally launched in 2015 to derive accurate force fields for isolated and complex molecular systems in a quick and easy way. Apart from the general applicability, the functionality was especially tested for metal–organic fra…
View article: Elucidating the Vibrational Fingerprint of the Flexible Metal–Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach
Elucidating the Vibrational Fingerprint of the Flexible Metal–Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach Open
In this work, mid-infrared (mid-IR), far-IR, and Raman spectra are presented for the distinct (meta)stable phases of the flexible metal-organic framework MIL-53(Al). Static density functional theory (DFT) simulations are performed, allowin…