Michel Waroquier
Zwijnaarde, VLG 9052, Belgium
Last Updated: 09/26/2026
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Found 50 publications
Experimental and Theoretical Evidence for the Promotional Effect of Acid Sites on the Diffusion of Alkenes through Small-Pore Zeolites.
Journal: Angewandte Chemie (International ed. in English)
Published: December 22, 2020
Structural and Photophysical Properties of Various Polypyridyl Ligands: A Combined Experimental and Computational Study.
Journal: Chemphyschem : a European journal of chemical physics and physical chemistry
Published: July 10, 2020
Dynamic Interplay between Defective UiO-66 and Protic Solvents in Activated Processes.
Journal: Chemistry (Weinheim an der Bergstrasse, Germany)
Published: July 11, 2019
On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5.
Journal: The Journal of chemical physics
Published: March 10, 2019
Ab Initio Evaluation of Henry Coefficients Using Importance Sampling.
Journal: Journal of chemical theory and computation
Published: October 31, 2018
Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal-Organic Frameworks.
Journal: Journal of chemical theory and computation
Published: October 19, 2018
How Chain Length and Branching Influence the Alkene Cracking Reactivity on H-ZSM-5.
Journal: ACS catalysis
Published: May 07, 2018
The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks.
The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks.
Journal: Journal of chemical theory and computation
Published: February 15, 2018
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks.
Journal: Journal of computational chemistry
Published: November 24, 2017
On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework.
Journal: Chemical science
Published: November 17, 2017
Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations.
Journal: Journal of chemical theory and computation
Published: November 14, 2017
Last Updated: 09/26/2026