Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions

por Van Speybroeck, Veronique
Publicado 2023

Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations

por Van Speybroeck, Veronique, Bocus, Massimo, Cnudde, Pieter, Vanduyfhuys, Louis
Publicado 2023

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

por Rogge, Sven M. J., Waroquier, Michel, Van Speybroeck, Veronique
Publicado 2017

Ab Initio Evaluation of Henry Coefficients Using Importance Sampling

por Vandenbrande, Steven, Waroquier, Michel, Van Speybroeck, Veronique, Verstraelen, Toon
Publicado 2018

Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals

por Rogge, Sven M. J., Waroquier, Michel, Van Speybroeck, Veronique
Publicado 2019

Large-Scale Molecular Dynamics Simulations Reveal New Insights Into the Phase Transition Mechanisms in MIL-53(Al)

por Vandenhaute, Sander, Rogge , Sven M. J., Van Speybroeck, Veronique
Publicado 2021

Mobility and Reactivity of Cu(+) Species in Cu-CHA Catalysts under NH(3)-SCR-NOx Reaction Conditions: Insights from AIMD Simulations

por Millan, Reisel, Cnudde, Pieter, van Speybroeck, Veronique, Boronat, Mercedes
Publicado 2021

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 2017

Dynamic Interplay between Defective UiO‐66 and Protic Solvents in Activated Processes

por Caratelli, Chiara, Hajek, Julianna, Meijer, Evert Jan, Waroquier, Michel, Van Speybroeck, Veronique
Publicado 2019

Quantum Free Energy Profiles for Molecular Proton Transfers

por Lamaire, Aran, Cools-Ceuppens, Maarten, Bocus, Massimo, Verstraelen, Toon, Van Speybroeck, Veronique
Publicado 2022

Simulations in the era of exascale computing

por Chang, Choongseok, Deringer, Volker L., Katti, Kalpana S., Van Speybroeck, Veronique, Wolverton, Christopher M.
Publicado 2023

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 2017

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

por Vanduyfhuys, Louis, Vandenbrande, Steven, Wieme, Jelle, Waroquier, Michel, Verstraelen, Toon, Van Speybroeck, Veronique
Publicado 2018

Thermal Engineering of Metal–Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective

por Wieme, Jelle, Vandenbrande, Steven, Lamaire, Aran, Kapil, Venkat, Vanduyfhuys, Louis, Van Speybroeck, Veronique
Publicado 2019

Mechanistic Characterization of Zeolite-Catalyzed Aromatic Electrophilic Substitution at Realistic Operating Conditions

por Bocus, Massimo, Vanduyfhuys, Louis, De Proft, Frank, Weckhuysen, Bert M., Van Speybroeck, Veronique
Publicado 2022

Missing Linkers: An Alternative Pathway to UiO-66 Electronic Structure Engineering

por De Vos, Arthur, Hendrickx, Kevin, Van Der Voort, Pascal, Van Speybroeck, Veronique, Lejaeghere, Kurt
Publicado 2017

Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics

por Bocus, Massimo, Goeminne, Ruben, Lamaire, Aran, Cools-Ceuppens, Maarten, Verstraelen, Toon, Van Speybroeck, Veronique
Publicado 2023

Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles

por Vanpoucke, Danny E P, Jaeken, Jan W, De Baerdemacker, Stijn, Lejaeghere, Kurt, Van Speybroeck, Veronique
Publicado 2014

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 2017

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

por Hajek, Julianna, Caratelli, Chiara, Demuynck, Ruben, De Wispelaere, Kristof, Vanduyfhuys, Louis, Waroquier, Michel, Van Speybroeck, Veronique
Publicado 2018