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Researcher
Steven Vandenbrande
Profile
Projects
Publications
Activities
21
Results
2021
Chlorination of a zeolitic-imidazolate framework tunes packing and van der Waals interaction of carbon dioxide for optimized adsorptive separation
Steven Vandenbrande
Sven Rogge
Jelle Wieme
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2021
High-rate nanofluidic energy absorption in porous zeolitic frameworks
Sven Rogge
Aran Lamaire
Steven Vandenbrande
Jelle Wieme
Veronique Van Speybroeck
A1
Journal Article
in
NATURE MATERIALS
2021
2020
Charting the metal-dependent high-pressure stability of bimetallic UiO-66 materials
Sven Rogge
Steven Vandenbrande
Veronique Van Speybroeck
A1
Journal Article
in
ACS MATERIALS LETTERS
2020
Light olefin diffusion during the MTO process on H-SAPO-34 : a complex interplay of molecular factors
Pieter Cnudde
Ruben Demuynck
Steven Vandenbrande
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2020
2019
Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes
Sven Rogge
Ruben Goeminne
Ruben Demuynck
Juan José Gutiérrez Sevillano
Steven Vandenbrande
Louis Vanduyfhuys
Michel Waroquier
Toon Verstraelen
Veronique Van Speybroeck
A1
Journal Article
in
ADVANCED THEORY AND SIMULATIONS
2019
Modeling the structural and thermal properties of loaded metal–organic frameworks : an interplay of quantum and anharmonic fluctuations
Jelle Wieme
Steven Vandenbrande
Aran Lamaire
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2019
Thermal engineering of metal–organic frameworks for adsorption applications : a molecular simulation perspective
Jelle Wieme
Steven Vandenbrande
Aran Lamaire
Louis Vanduyfhuys
Veronique Van Speybroeck
A1
Journal Article
in
ACS APPLIED MATERIALS & INTERFACES
2019
Understanding noncovalent interactions in force fields through quantum mechanics : application to gas adsorption in metal-organic frameworks
Steven Vandenbrande
Veronique Van Speybroeck
Toon Verstraelen
Dissertation
2019
i-PI 2.0 : a universal force engine for advanced molecular simulations
Steven Vandenbrande
Jelle Wieme
Veronique Van Speybroeck
A1
Journal Article
in
COMPUTER PHYSICS COMMUNICATIONS
2019
2018
Ab initio evaluation of Henry coefficients using importance sampling
Steven Vandenbrande
Michel Waroquier
Veronique Van Speybroeck
Toon Verstraelen
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2018
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks
Louis Vanduyfhuys
Steven Vandenbrande
Jelle Wieme
Michel Waroquier
Toon Verstraelen
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2018
Influence of a confined methanol solvent on the reactivity of active sites in UiO-66
Chiara Caratelli
Julianna Hajek
Sven Rogge
Steven Vandenbrande
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CHEMPHYSCHEM
2018
Non-covalent force field expressed in terms of spherical density functions
Toon Verstraelen
Steven Vandenbrande
Louis Vanduyfhuys
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2018
Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals
Louis Vanduyfhuys
Sven Rogge
Jelle Wieme
Steven Vandenbrande
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
NATURE COMMUNICATIONS
2018
2017
Alternating copolymer of double four ring silicate and dimethyl silicone monomer-PSS-1
Steven Vandenbrande
Veronique Van Speybroeck
A1
Journal Article
in
CHEMISTRY-A EUROPEAN JOURNAL
2017
Methane adsorption in Zr-based MOFs : comparison and critical evaluation of force fields
Steven Vandenbrande
Toon Verstraelen
Juan José Gutiérrez Sevillano
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2017
The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions
Steven Vandenbrande
Michel Waroquier
Veronique Van Speybroeck
Toon Verstraelen
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2017
2016
Minimal basis iterative stockholder : atoms in molecules for force-field development
Toon Verstraelen
Steven Vandenbrande
Louis Vanduyfhuys
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2016
Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion
Sven Rogge
Jelle Wieme
Louis Vanduyfhuys
Steven Vandenbrande
Toon Verstraelen
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
CHEMISTRY OF MATERIALS
2016
2015
QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input
Louis Vanduyfhuys
Steven Vandenbrande
Toon Verstraelen
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2015
2014
Direct computation of parameters for accurate polarizable force fields
Toon Verstraelen
Steven Vandenbrande
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2014