Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal–Organic Frameworks

Por Rogge, Sven M. J., Waroquier, Michel, Van Speybroeck, Veronique
Publicado no Acc Chem Res (2017)

The Remarkable Amphoteric Nature of Defective UiO‐66 in Catalytic Reactions

Por Hajek, Julianna, Bueken, Bart, Waroquier, Michel, De Vos, Dirk, Van Speybroeck, Veronique
Publicado no ChemCatChem (2017)

Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields

Por Vandenbrande, Steven, Verstraelen, Toon, Gutiérrez-Sevillano, Juan José, Waroquier, Michel, Van Speybroeck, Veronique
Publicado no J Phys Chem C Nanomater Interfaces (2017)

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

Por Demuynck, Ruben, Rogge, Sven M. J., Vanduyfhuys, Louis, Wieme, Jelle, Waroquier, Michel, Van Speybroeck, Veronique
Publicado no J Chem Theory Comput (2017)

Comparative Study of Various Normal Mode Analysis Techniques Based on Partial Hessians

Por GHYSELS, AN, VAN SPEYBROECK, VERONIQUE, PAUWELS, EWALD, CATAK, SARON, BROOKS, BERNARD R., VAN NECK, DIMITRI, WAROQUIER, MICHEL
Publicado no J Comput Chem (2010)

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

Por Rogge, Sven M. J., Wieme, Jelle, Vanduyfhuys, Louis, Vandenbrande, Steven, Maurin, Guillaume, Verstraelen, Toon, Waroquier, Michel, Van Speybroeck, Veronique
Publicado no Chem Mater (2016)