Research Explorer

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Researcher

Steven Vandenbrande

Publications & Research Data

Awards & Distinctions

26 Results

2021

Chlorination of a zeolitic-imidazolate framework tunes packing and van der Waals interaction of carbon dioxide for optimized adsorptive separation

Lik H. WeeSteven VandenbrandeSven RoggeJelle WiemeKarel AsselmanErika O. JardimJoaquin Silvestre-AlberoJorge A. R. NavarroVeronique Van SpeybroeckJohan A. Martens et al.

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High-rate nanofluidic energy absorption in porous zeolitic frameworks

Yueting SunSven RoggeAran LamaireSteven VandenbrandeJelle WiemeClive R. SiviourVeronique Van SpeybroeckJin-Chong Tan

A1 Journal Article in NATURE MATERIALS

2020

Charting the metal-dependent high-pressure stability of bimetallic UiO-66 materials

Sven RoggePascal G. YotJannick JacobsenFrancesco Muniz-MirandaSteven VandenbrandeJonas GoschVanessa OrtizInes E. CollingsSabine Devautour-VinotGuillaume Maurin et al.

A1 Journal Article in ACS MATERIALS LETTERS

Light olefin diffusion during the MTO process on H-SAPO-34 : a complex interplay of molecular factors

Pieter CnuddeRuben DemuynckSteven VandenbrandeMichel WaroquierGerman SastreVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

2019

i-PI 2.0 : a universal force engine for advanced molecular simulations

Venkat KapilMariana RossiOndrej MarsalekRiccardo PetragliaYair LitmanThomas SpuraBingqing ChengAlice CuzzocreaRobert H. MeißnerDavid M. Wilkins et al.

A1 Journal Article in COMPUTER PHYSICS COMMUNICATIONS

Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes

Sven RoggeRuben GoeminneRuben DemuynckJuan José Gutiérrez SevillanoSteven VandenbrandeLouis VanduyfhuysMichel WaroquierToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in ADVANCED THEORY AND SIMULATIONS

Modeling the structural and thermal properties of loaded metal–organic frameworks : an interplay of quantum and anharmonic fluctuations

Venkat KapilJelle WiemeSteven VandenbrandeAran LamaireVeronique Van SpeybroeckMichele Ceriotti

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Modeling weak interactions with spherical atomic electron densities

Toon VerstraelenSteven VandenbrandeFarnaz Heidar ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul W. Ayers

Thermal engineering of metal–organic frameworks for adsorption applications : a molecular simulation perspective

Jelle WiemeSteven VandenbrandeAran LamaireVenkat KapilLouis VanduyfhuysVeronique Van Speybroeck

A1 Journal Article in ACS APPLIED MATERIALS & INTERFACES

Understanding noncovalent interactions in force fields through quantum mechanics : application to gas adsorption in metal-organic frameworks

Steven VandenbrandeVeronique Van SpeybroeckToon Verstraelen

2018

A full computational characterization of the impact of defects on the mechanical stability and gas separation ability of MOFs

Sven RoggeJelle WiemeRuben DemuynckLouis VanduyfhuysSteven VandenbrandeToon VerstraelenMichel WaroquierGuillaume MaurinVeronique Van Speybroeck

Ab initio evaluation of Henry coefficients using importance sampling

Steven VandenbrandeMichel WaroquierVeronique Van SpeybroeckToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

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

Louis VanduyfhuysSteven VandenbrandeJelle WiemeMichel WaroquierToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

Influence of a confined methanol solvent on the reactivity of active sites in UiO-66

Chiara CaratelliJulianna HajekSven RoggeSteven VandenbrandeEvert Jan MeijerMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMPHYSCHEM

Intermolecular interactions with coarse-grained electron densities

Toon VerstraelenSteven VandenbrandeFarnaz Heidar ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul W. Ayers

Non-covalent force field expressed in terms of spherical density functions

Toon VerstraelenSteven VandenbrandeFarnaz Heidar-ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul Ayers

Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals

Louis VanduyfhuysSven RoggeJelle WiemeSteven VandenbrandeG MaurinMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in NATURE COMMUNICATIONS

Variational Hirshfeld Partitioning & Weak Interactions

Toon VerstraelenSteven VandenbrandeFarnaz Heidar ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul W. Ayers

Lecture / Speech

2017

Alternating copolymer of double four ring silicate and dimethyl silicone monomer-PSS-1

Sam SmetSteven VandenbrandePieter VerlooyStef KerkhofsEric BreynaertChristine EA KirschhockCharlotte Martineau-CorcosFrancis TaulelleVeronique Van SpeybroeckJohan A. Martens

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Methane adsorption in Zr-based MOFs : comparison and critical evaluation of force fields

Steven VandenbrandeToon VerstraelenJuan José Gutiérrez SevillanoMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Non-covalent force field expressed in terms of spherical density functions

Toon VerstraelenSteven VandenbrandeFarnaz Heidar ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul W. Ayers

The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions

Steven VandenbrandeMichel WaroquierVeronique Van SpeybroeckToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

2016

Minimal basis iterative stockholder : atoms in molecules for force-field development

Toon VerstraelenSteven VandenbrandeFarnaz Heidar-ZadehLouis VanduyfhuysVeronique Van SpeybroeckMichel WaroquierPaul W Ayers

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion

Sven RoggeJelle WiemeLouis VanduyfhuysSteven VandenbrandeGuillaume MaurinToon VerstraelenMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY OF MATERIALS

2015

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

Louis VanduyfhuysSteven VandenbrandeToon VerstraelenRochus SchmidMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

2014

Direct computation of parameters for accurate polarizable force fields

Toon VerstraelenSteven VandenbrandePaul W Ayers

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS