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List of works by Louis Vanduyfhuys

A Breathing Zirconium Metal-Organic Framework with Reversible Loss of Crystallinity by Correlated Nanodomain Formation.

scientific article

A Comparison of Barostats for the Mechanical Characterization of Metal-Organic Frameworks.

scientific article

Ab Initio Parametrized Force Field for the Flexible Metal-Organic Framework MIL-53(Al).

scientific article published on 20 August 2012

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

scientific article published in September 2012

Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations.

scientific article published on 13 November 2017

Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach

scientific article published on 8 January 2018

Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations.

scientific article published on 13 June 2016

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

scientific article published on 2 February 2018

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

How Chain Length and Branching Influence the Alkene Cracking Reactivity on H-ZSM-5

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

scientific article published on 5 October 2015

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

scientific article published on 01 August 2014

Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development ⬇️

scientific article published on 6 July 2016

On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53

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

scientific article

Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal-Organic Frameworks

scientific article published on 05 November 2018

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

scientific article

Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion.

scientific article published on 25 July 2016

Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals.

scientific article published on 15 January 2018

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