R. Demuynck

Modeling zeolite catalysis at operating conditions: an advanced molecular dynamics benchmark study

S. Bailleul, K. De Wispelaere, R. Demuynck, V. Van Speybroeck

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Talk

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Europacat 2017

Florence, Italy

Sunday, 27 August, 2017 to Thursday, 31 August, 2017

Unraveling the behavior of UiO-66 during the dehydration process at elevated temperature

J. Hajek, K. De Wispelaere, R. Demuynck, M. Waroquier, V. Van Speybroeck

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Talk

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EUROMAT 2017

Thessaloniki, Greece

Sunday, 17 September, 2017 to Friday, 22 September, 2017

Modeling zeolite catalysis at operating conditions: an advanced molecular dynamics benchmark study

S. Bailleul, K. De Wispelaere, J. Hajek, R. Demuynck, V. Van Speybroeck

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Poster

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XVIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVIII)

Noordwijkerhout, The Netherlands

Monday, 6 March, 2017 to Wednesday, 8 March, 2017

The importance of unit cell fluctuations for free energy profiles of flexible crystals

S. Caroes, S.M.J. Rogge, R. Demuynck, L. Vanduyfhuys, V. Van Speybroeck, A. Ghysels

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Poster

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MolSim 2017

Amsterdam The Netherlands

Monday, 9 January, 2017 to Friday, 20 January, 2017

Modeling zeolite catalysis at operating conditions: an advanced molecular dynamics benchmark study

Conference / event / venue

Unraveling the behavior of UiO-66 during the dehydration process at elevated temperature

Conference / event / venue

Modeling zeolite catalysis at operating conditions: an advanced molecular dynamics benchmark study

Conference / event / venue

The importance of unit cell fluctuations for free energy profiles of flexible crystals

Conference / event / venue

High-throughput screening to predict the textural and adsorption properties of covalent organic frameworks using a top-down approach

The development of hybrid MC/MD schemes to model the adsorption of guest molecules in flexible metal-organic frameworks

Constructing accurate coarse-grained force fields by variational minimization: The subtle balance between accuracy and sparseness

From data science to physical insight: systematically identifying the collective variables describing phase transformations in flexible materials

Diffusion of mixtures of protic molecules and hydrocarbons through small pore zeolites

Predicting the isotherms of adsorption through a combination of molecular simulations and thermodynamic models

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R. Demuynck

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