Research Explorer

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Researcher

Ruben Demuynck

Publications & Research Data

Awards & Distinctions

10 Results

2020

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

Efficient and accurate construction of free energy profiles for flexible metal-organic frameworks through enhanced sampling molecular dynamics simulations

Ruben DemuynckVeronique Van Speybroeck

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

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

How chain length and branching influence the alkene cracking reactivity on H-ZSM-5

Pieter CnuddeKristof De WispelaereLouis VanduyfhuysRuben DemuynckJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in ACS CATALYSIS

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

Julianna HajekChiara CaratelliRuben DemuynckKristof De WispelaereLouis VanduyfhuysMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMICAL SCIENCE

Protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks

Ruben DemuynckJelle WiemeSven RoggeKaren DedeckerLouis VanduyfhuysMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

The importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks

Sven RoggeSenne CaroesRuben DemuynckMichel WaroquierVeronique Van SpeybroeckAn Ghysels

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

2017

Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations

Ruben DemuynckSven RoggeLouis VanduyfhuysJelle WiemeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

2015

Semi-analytical mean-field model for predicting breathing in metal–organic frameworks

Louis VanduyfhuysAn GhyselsSven RoggeRuben DemuynckVeronique Van Speybroeck

A1 Journal Article in MOLECULAR SIMULATION