Louis Vanduyfhuys

Publications

A1 publications

Published online

[A1 Publication] ThermoLIB – a Python Library for Constructing and Post-processing Free Energy Surfaces to Extract Thermodynamic and Kinetic properties

Authors

Bocus M.; Vanduyfhuys L.

Journal of Chemical Information and Modeling 2026. IF: 6.4 13/72 [Q1] (IF & ranking 2025)

https://doi.org/10.1021/acs.jcim.6c02199

Published

2026

[A1 Publication] Application of classical Density Functional theory for diffusion of gases confined in nanoporous materials

Authors

De Ridder V.; Vanduyfhuys L.

Fluid Phase Equilibria 2026. 611: 114796.

https://doi.org/10.1016/j.fluid.2026.114796

[A1 Publication] Computational Screening of Zeolitic Imidazolate Frameworks for Optical Sensing of VOCs via Refractive Index Modulation

Authors

Ghosh A.; Maurin G.; Van Speybroeck V.; Vanduyfhuys L.

Journal of Physical Chemistry C 2026. 130(15): 5547 - 5558. IF: 3.2 95/185 [Q2] (IF & ranking 2024)

https://doi.org/10.1021/acs.jpcc.5c07148

[A1 Publication] First-Principles Simulations of Chemical Transformations in Nanoporous Materials and Industrial Catalysts

Authors

Van Speybroeck V.; Temmerman W.; Bocus M.; Vanduyfhuys L.

Annual Reviews of Physical Chemistry 2026. 77: 371 - 395. IF: 11.7 26/185 [Q1]

https://doi.org/10.1146/annurev-physchem-082624-014800

2025

[A1 Publication] Best-Practice Reporting for Porous Materials Adsorption Data

Authors

Siderius D.; Evans J. D.; Iacomi P.; Vanduyfhuys L.; Van Speybroeck V.; Bon V.; Kaskel S.

Angewandte Chemie - International Edition 2025. 64(44): e202513606. IF: 17.0 15/239 [Q1] (IF & ranking 2024)

https://doi.org/10.1002/anie.202513606

[A1 Publication] High-performance hydrophobic MOFs for selective acetone capture under humid conditions

Authors

Grigoletto S.; Karami K.; Maye I.; Padunnappattu A.; Ravichandran S.; Wahiduzzaman M.; Vanduyfhuys L.; Van Speybroeck V.; Thommes M.; Denayer J. F. M.; Stock N.; Maurin G.

Journal of Materials Chemistry A 2025. 13(32): 26401 - 26412. IF: 9.5 63/461 [Q1] (IF & ranking 2024)

https://doi.org/10.1039/D5TA03712C

[A1 Publication] Confined hot-pressurized water in Brønsted-acidic beta zeolite speeds up the O-demethylation of guaiacol

Authors

Bocus M.; Van den Broeck E.; Wu X.; Bal M.; Bomon J.; Vanduyfhuys L.; Sels B. F.; Maes B. U. W.; Van Speybroeck V.

Nature Catalysis 2025. 8: 33 - 45. IF: 48.3 1/191 [Q1]

https://doi.org/10.1038/s41929-024-01282-6

2024

[A1 Publication] Long-Range and Coupled Rotor Dynamics in NO2-MIL-53(Al) by Classical Molecular Dynamics

Authors

Mula S.; Bierkens J.; Vanduyfhuys L.; van der Veen M. A.

Journal of Physical Chemistry C 2024. 128(47): 20264 - 20274. IF: 3.2 95/185 [Q2]

http://dx.doi.org/10.1021/acs.jpcc.4c05851

[A1 Publication] In-Depth Thermodynamic and Kinetic Analysis of Ethane Diffusion in ZIF-8

Authors

Schmidt B.; Cnudde P.; Van Speybroeck V.; Vanduyfhuys L.

Journal of Physical Chemistry C 2024. 128(43): 18509 - 18523. IF: 3.2 95/185 [Q2]

http://dx.doi.org/10.1021/acs.jpcc.4c04790

[A1 Publication] Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in ZIF-8 at the low pressure regime

Authors

Ravichandran S.; Najafi M.; Goeminne R.; Denayer J. F. M.; Van Speybroeck V.; Vanduyfhuys L.

Journal of Chemical Theory and Computation 2024. 20(12): 5225 - 5240. IF: 5.5 60/185 [Q2]

https://doi.org/10.1021/acs.jctc.4c00293

[A1 Publication] High-Throughput Screening of Covalent Organic Frameworks for Carbon Capture Using Machine Learning

Authors

De Vos J.; Ravichandran S.; Borgmans S.; Vanduyfhuys L.; Van Der Voort P.; Rogge S. M. J.; Van Speybroeck V.

Chemistry of Materials 2024. 36(9): 4315 - 4330. IF: 7.0 45/185 [Q1]

http://dx.doi.org/10.1021/acs.chemmater.3c03230

[A1 Publication] OGRe: Optimal grid refinement protocol for accurate free energy surfaces and its application to proton hopping in zeolites and 2D COF stacking

Authors

Borgmans S.; Rogge S. M. J.; Vanduyfhuys L.; Van Speybroeck V.

Journal of Chemical Theory and Computation 2024. 19(24): 9032 - 9048. IF: 5.5 60/185 [Q2]

https://dx.doi.org/10.1021/acs.jctc.3c01028

2023

[A1 Publication] Operando modeling of zeolite catalyzed reactions using first principle molecular dynamics simulations

Authors

Van Speybroeck V.; Bocus M.; Cnudde P.; Vanduyfhuys L.

ACS Catalysis 2023. 13(17): 11455 - 11493. IF: 11.7 21/178 [Q1]

http://dx.doi.org/10.1021/acscatal.3c01945

[A1 Publication] DFT-Quality Adsorption Simulations in Metal–Organic Frameworks Enabled by Machine Learning Potentials

Authors

Goeminne R.; Vanduyfhuys L.; Van Speybroeck V.; Verstraelen T.

Journal of Chemical Theory and Computation 2023. 19(18): 6313 - 6325. IF: 5.7 52/178 [Q2]

http://dx.doi.org/10.1021/acs.jctc.3c00495

2022

[A1 Publication] Mechanistic characterization of zeolite-catalyzed aromatic electrophilic substitution at realistic operating conditions

Authors

Bocus M.; Vanduyfhuys L.; De Proft F.; Weckhuysen B. M.; Van Speybroeck V.

JACS Au 2022. 2(2): 502 - 514. IF: 8.0 27/230 [Q1]

https://doi.org/10.1021/jacsau.1c00544

2021

[A1 Publication] Crystals springing into action: metal-organic framework CUK-1 as a pressure-driven molecular spring dagger

Authors

Iacomi P.; Lee J. S.; Vanduyfhuys L.; Cho K. H.; Fertey P.; Wieme J.; Granier D.; Maurin G.; Van Speybroeck V.; Chang J.-S.; Yot P. G.

Chemical Science 2021. 12(15): 5682 - 5687. IF: 9.969 25/179 [Q1]

http://dx.doi.org/10.1039/D1SC00205H

2020

[A1 Publication] Mechanistic insight into the framework methylation ofH-ZSM-5 for varying methanol loading and Si/Al ratiousing first principles molecular dynamics simulations

Authors

Nastase S. A. F.; Cnudde P.; Vanduyfhuys L.; De Wispelaere K.; Van Speybroeck V.; Catlow C. R. A.; Logsdail A. J.

ACS Catalysis 2020. 10(15): 8904 - 8915. IF: 13.084 15/162 [Q1]

http://dx.doi.org/10.1021/acscatal.0c01454

[A1 Publication] Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction

Authors

Bailleul S.; Dedecker K.; Cnudde P.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Journal of Catalysis 2020. 388: 38 - 51. IF: 7.3 20/142 [Q1]

http://dx.doi.org/10.1016/j.jcat.2020.04.015

[A1 Publication] Cation−π Interactions Accelerate the Living Cationic Ring-Opening Polymerization of Unsaturated 2-Alkyl-2-oxazolines

Authors

Van den Broeck E.; Verbraeken B.; Dedecker K.; Cnudde P.; Vanduyfhuys L.; Verstraelen T.; Van Hecke K.; Jerca V. V.; Catak S.; Hoogenboom R.; Van Speybroeck V.

Macromolecules 2020. 53(10): 3832 - 3846. IF: 5.985 8/90 [Q1]

http://dx.doi.org/10.1021/acs.macromol.0c00865

2019

[A1 Publication] Pillared-layered metal-organic frameworks for mechanical energy storage applications

Authors

Wieme J.; Rogge S. M. J.; Yot P. G.; Vanduyfhuys L.; Lee S.-K.; Chang J.-S.; Waroquier M.; Maurin G.; Van Speybroeck V.

Journal of Materials Chemistry A 2019. 7(39): 22663 - 22674. IF: 11.301 8/112 [Q1]

http://dx.doi.org/10.1039/C9TA01586H

[A1 Publication] Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulations Perspective

Authors

Wieme J.; Vandenbrande S.; Lamaire A.; Kapil V.; Vanduyfhuys L.; Van Speybroeck V.

ACS Applied Materials & Interfaces 2019. 11(42): 38697 - 38707.

http://dx.doi.org/10.1021/acsami.9b12533

[A1 Publication] Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals

Authors

Vanduyfhuys L.; Van Speybroeck V.

Communications Physics 2019. 2: 102. IF: 4.684 11/85 [Q1]

http://dx.doi.org/10.1038/s42005-019-0204-y

[A1 Publication] Thermodynamic modeling of the selective adsorption of carbon dioxide over methane in the mechanically constrained breathing MIL-53(Cr)

Authors

Vanduyfhuys L.; Maurin G.

Advanced Theory and Simulations 2019.

http://dx.doi.org/10.1002/adts.201900124

[A1 Publication] Insight into the role of water on the methylation of hexamethylbenzene in H-SAPO-34 from first principle molecular dynamics simulations

Authors

Bailleul S.; Rogge S. M. J.; Vanduyfhuys L.; Van Speybroeck V.

ChemCatChem 2019. 11(16): 3993 - 4010.

http://dx.doi.org/10.1002/cctc.201900618

[A1 Publication] The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al)

Authors

Hoffman A. E. J.; Wieme J.; Rogge S. M. J.; Vanduyfhuys L.; Van Speybroeck V.

Zeitschrift für Kristallographie - Crystalline Materials 2019. 234(7-8): 529 - 545.

http://dx.doi.org/10.1515/zkri-2018-2154

[A1 Publication] Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo / Molecular Dynamics Schemes

Authors

Rogge S. M. J.; Goeminne R.; Demuynck R.; Vandenbrande S.; Vanduyfhuys L.; Waroquier M.; Verstraelen T.; Van Speybroeck V.

Advanced Theory and Simulations 2019. 2(4): 1800177.

http://dx.doi.org/10.1002/adts.201800177

2018

[A1 Publication] Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks

Authors

Demuynck R.; Wieme J.; Rogge S. M. J.; Dedecker K.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Journal of Chemical Theory and Computation 2018. 14(11): 5511 - 5526.

http://dx.doi.org/10.1021/acs.jctc.8b00725

[A1 Publication] How chain length and branching influence the alkene cracking reactivity on H-ZSM-5

Authors

Cnudde P.; De Wispelaere K.; Vanduyfhuys L.; Demuynck R.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

ACS Catalysis 2018. 8(10): 9579 - 9595.

http://dx.doi.org/10.1021/acscatal.8b01779

[A1 Publication] Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of Metal Organic Frameworks

Authors

Vanduyfhuys L.; Vandenbrande S.; Wieme J.; Waroquier M.; Verstraelen T.; Van Speybroeck V.

Journal of Computational Chemistry 2018. 39(16): 999 - 1011.

http://dx.doi.org/10.1002/jcc.25173

[A1 Publication] On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework

Authors

Hajek J.; Caratelli C.; Demuynck R.; De Wispelaere K.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Chemical Science 2018. 9(10): 2723 - 2732.

http://dx.doi.org/10.1039/C7SC04947A

[A1 Publication] Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach

Authors

Hoffman A. E. J.; Vanduyfhuys L.; Nevjestic I.; Wieme J.; Rogge S. M. J.; Depauw H.; Van Der Voort P.; Vrielinck H.; Van Speybroeck V.

Journal of Physical Chemistry C 2018. 122(5): 2734 - 2746.

http://dx.doi.org/10.1021/acs.jpcc.7b11031

[A1 Publication] Thermodynamic insight into stimuli-responsive behavior of soft porous crystals

Authors

Vanduyfhuys L.; Rogge S. M. J.; Wieme J.; Vandenbrande S.; Maurin G.; Waroquier M.; Van Speybroeck V.

Nature Communications 2018. 9: 204.

http://dx.doi.org/10.1038/s41467-017-02666-y

2017

[A1 Publication] Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations

Authors

Demuynck R.; Rogge S. M. J.; Vanduyfhuys L.; Wieme J.; Waroquier M.; Van Speybroeck V.

Journal of Chemical Theory and Computation 2017. 13(12): 5861 - 5873.

http://dx.doi.org/10.1021/acs.jctc.7b01014

[A1 Publication] Mechanical properties of a gallium fumarate metal-organic framework: a joint experimental-modelling exploration

Authors

Ramaswamy P.; Wieme J.; Alvarez E.; Vanduyfhuys L.; Itié J.-P.; Fabry P.; Van Speybroeck V.; Serre C.; Yot P. G.; Maurin G.

Journal of Materials Chemistry A 2017. 5(22): 11047 - 11054. IF: 9.931 6/97 [Q1]

http://dx.doi.org/10.1039/C7TA01559C

2016

[A1 Publication] Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Vandenbrande S.; Maurin G.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

Chemistry of Materials 2016. 28(16): 5721 - 5732.

http://dx.doi.org/10.1021/acs.chemmater.6b01956

[A1 Publication] Minimal Basis Iterative Stockholder: Atoms-in-Molecules for Force-Field Development

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Van Speybroeck V.; Waroquier M.; Ayers P. W.

Journal of Chemical Theory and Computation 2016. 12(8): 3894 - 3912.

http://dx.doi.org/10.1021/acs.jctc.6b00456

[A1 Publication] Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations

Authors

Wieme J.; Vanduyfhuys L.; Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

Journal of Physical Chemistry C 2016. 120(27): 14934 - 14947.

http://dx.doi.org/10.1021/acs.jpcc.6b04422

[A1 Publication] On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K

Authors

Hajek J.; Van der Mynsbrugge J.; De Wispelaere K.; Cnudde P.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Journal of Catalysis 2016. 340: 227 - 235. IF: 6.844 5/135 [Q1]

http://dx.doi.org/10.1016/j.jcat.2016.05.018

[A1 Publication] Is the error on first-principles volume predictions absolute or relative?

Authors

Lejaeghere K.; Vanduyfhuys L.; Verstraelen T.; Van Speybroeck V.; Cottenier S.

Computational Materials Science 2016. 117: 390 - 396.

http://dx.doi.org/10.1016/j.commatsci.2016.01.039

[A1 Publication] Vibrational fingerprint of the absorption properties of UiO-type MOF materials

Authors

Van Yperen-De Deyne A.; Hendrickx K.; Vanduyfhuys L.; Sastre G.; Van Der Voort P.; Van Speybroeck V.; Hemelsoet K.

Theoretical Chemistry Accounts 2016. 135(4): 102.

http://dx.doi.org/10.1007/s00214-016-1842-8

[A1 Publication] A breathing zirconium metal-organic framework with reversible loss of crystallinity by correlated nanodomain formation

Authors

Bueken B.; Vermoortele F.; Cliffe M. J.; Wharmby M. T.; Foucher D.; Wieme J.; Vanduyfhuys L.; Martineau C.; Stock N.; Taulelle F.; Van Speybroeck V.; Goodwin A. L.; De Vos D.

Chemistry-A European Journal 2016. 22(10): 3264 - 3267. IF: 4.3 66/178 [Q2]

http://dx.doi.org/10.1002/chem.201600330

[A1 Publication] Mechanical energy storage performance of an aluminum fumarate metal-organic framework

Authors

Yot P. G.; Vanduyfhuys L.; Alvarez E.; Rodriguez J.; Itié J.-P.; Fabry P.; Guillou N.; Devic T.; Llewellyn P. L.; Van Speybroeck V.; Serre C.; Maurin G.

Chemical Science 2016. 7(1): 446 - 450.

http://dx.doi.org/10.1039/C5SC02794B

2015

[A1 Publication] A comparison of barostats for the mechanical characterization of metal-organic frameworks

Authors

Rogge S. M. J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

Journal of Chemical Theory and Computation 2015. 11(12): 5583 - 5597. IF: 5.5 6/35 [Q1]

http://dx.doi.org/10.1021/acs.jctc.5b00748

[A1 Publication] Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction

Authors

Bogaerts T.; Vanduyfhuys L.; Vanpoucke D. E. P.; Wieme J.; Waroquier M.; Van Der Voort P.; Van Speybroeck V.

CrystEngComm 2015. 17(45): 8612 - 8622.

http://dx.doi.org/10.1039/C5CE01388G

[A1 Publication] Semi-Analytical mean-field model for predicting breathing in Metal-Organic Frameworks

Authors

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

Molecular Simulation 2015. 41(16-17): 1311 - 1328.

http://dx.doi.org/10.1080/08927022.2015.1048512

[A1 Publication] QuickFF: A program for a quick and easy derivation of force fields for Metal-Organic Frameworks from ab initio input

Authors

Vanduyfhuys L.; Vandenbrande S.; Verstraelen T.; Schmid R.; Waroquier M.; Van Speybroeck V.

Journal of Computational Chemistry 2015. 36(13): 1015 - 1027. IF: 3.0 92/178 [Q3]

http://dx.doi.org/10.1002/jcc.23877

2014

[A1 Publication] Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al)

Authors

Yot P. G.; Boudene Z.; Macia J.; Granier D.; Vanduyfhuys L.; Verstraelen T.; Van Speybroeck V.; Devic T.; Serre C.; Ferey G.; Stock N.; Maurin G.

Chemical Communications 2014. 50(67): 9462 - 9464. IF: 6.834 20/157 [Q1]

http://dx.doi.org/10.1039/c4cc03853c

2013

[A1 Publication] On the thermodynamics of framework breathing: A free energy model for gas adsorption in MIL-53

Authors

Ghysels A.; Vanduyfhuys L.; Vandichel M.; Waroquier M.; Van Speybroeck V.; Smit B.

Journal of Physical Chemistry C 2013. 117(22): 11540 - 11554. IF: 3.2 95/185 [Q2]

http://dx.doi.org/10.1021/jp311601q

2012

[A1 Publication] Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al)

Authors

Vanduyfhuys L.; Verstraelen T.; Vandichel M.; Waroquier M.; Van Speybroeck V.

Journal of Chemical Theory and Computation 2012. 8(9): 3217 - 3231. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/ct300172m

[A1 Publication] Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol

Authors

Van Houteghem M.; Verstraelen T.; Ghysels A.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Journal of Chemical Physics 2012. 137(10): 104506. IF: 3.1 10/39 [Q2]

http://dx.doi.org/10.1063/1.4749929

Other publications

Books [B1/B2/B3]

Book chapter

[Book chapter] Entropy Contributions to Transition State Modeling

De Wispelaere K.; Vanduyfhuys L.; Van Speybroeck V.

In Modelling and Simulation in the Science of Micro- and Meso-Porous Materials, Elsevier, 2017. 189 - 228. ISBN/ISSN: 978-0-12-805057-6

Dissertations [MSc and PhD]

PhD thesis

2015

[PhD Thesis] Insights in the Behaviour of Metal-Organic Frameworks through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis

Authors

Vanduyfhuys L.

Supervisor(s):

prof. dr. ir. Veronique Van Speybroeck

Doctor of Engineering: Physics, 04/11/2015.

Master thesis

2010

[MSc Thesis] Ontwikkeling van betrouwbare krachtvelden voor moleculaire simulaties van metaal-organische roosters

Authors

Vanduyfhuys L.

Supervisor(s):

prof. dr. ir. Veronique Van Speybroeck

prof. dr. Michel Waroquier

Master of Science in Engineering Physics, 2010.

Invited talks [Honorary lectureships, keynotes, plenary talks and invited talks]

Keynotes

2025

[Keynote] New frontiers in modeling adsorption in metal-organic frameworks accounting for flexibility and accurate intermolecular interactions

Authors

Van Speybroeck V.; Goeminne R.; Ravichandran S.; Verstraelen T.; Vanduyfhuys L.

EuroMOF2025: 6th European Conference on Metal Organic Frameworks and Porous Polymers, Heraklion, GR, 21/09/2025 - 24/09/2025

2015

[Keynote] Understanding The Flexibility In Metal-Organic Frameworks From molecular To Thermodynamic Insights

Authors

Vanduyfhuys L.; Vandenbrande S.; Demuynck R.; Rogge S. M. J.; Ghysels A.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

CHITEL2015, Torino, IT, 26/07/2015 - 31/07/2015

Invited talks

2023

[Invited talk] How to efficiently simulate adsorption at ab initio accuracy?

Authors

Vanduyfhuys L.

2023 French MOFs, COFs and Porous Polymers conference, Paris, FR, 23/05/2023 - 24/05/2023

[Invited talk] On the challenges of simulating accurate adsorption properties and their data management

Authors

Van Speybroeck V.; Vanduyfhuys L.

“Digital Adsorption Data Space” - A IUPAC Task Force Symposium, 30/05/2023

2019

[Invited talk] Unraveling the Thermodynamic Conditions for Negative Gas Adsorption in Soft Porous Crystals

Authors

Vanduyfhuys L.

MOFSIM2019, Ghent, BE, 10/04/2019 - 12/04/2019

2018

[Invited talk] Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

Authors

Rogge S. M. J.; Demuynck R.; De Vos A.; Hendrickx K.; Lejaeghere K.; Maurin G.; Vandenbrande S.; Vandenhaute S.; Van Der Voort P.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Wieme J.; Van Speybroeck V.

CECAM workshop: Multi-scale modelling of flexible and disordered porous materials, Paris, FR, 11/06/2018 - 13/06/2018

2016

[Invited talk] Density-functional theory and experiment: a match made in heaven or in hell?

Authors

Lejaeghere K.; Van Speybroeck V.; Vanduyfhuys L.; Verstraelen T.; the Delta collaboration; Cottenier S.

EMN Meeting 2016 on Computation and Theory, Las Vegas, US, 10/10/2016 - 14/10/2016

2015

[Invited talk] DFT and experiment: a match made in heaven or in hell?

Authors

Lejaeghere K.; Vanduyfhuys L.; Van Speybroeck V.; Cottenier S.

Abidev2015, Liège, BE, 28/04/2015 - 30/04/2015

Talks

2024

[Talk] DFT-Quality Adsorption Simulations in Rigid and Flexible Metal–Organic Frameworks Enabled by Machine Learning Potentials

Authors

Goeminne R.; Vanduyfhuys L.; Verstraelen T.; Van Speybroeck V.

MOFSIM2024, Montpellier, FR, 10/04/2024 - 12/04/2024

2022

[Talk] Towards a realistic modeling of complex zeolite-catalyzed reactions: the case of guaiacol demethylation

Authors

Bocus M.; Van den Broeck E.; Bal M.; Wu X.; Bomon J.; Vanduyfhuys L.; Maes B. U. W.; Sels B. F.; Van Speybroeck V.

ICTAC 2022, Lyon, FR, 13/06/2022 - 17/06/2022

2021

[Talk] Zeolite-catalyzed benzene ethylation: New mechanistic insights from an old-school reaction class

Authors

Bocus M.; De Bruecker L.; Vanduyfhuys L.; Van Speybroeck V.

ACS Spring 2021, Washington (Live Speaker Presentation), US, 05/04/2021 - 30/04/2021

2019

[Talk] Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

Authors

Rogge S. M. J.; Demuynck R.; Maurin G.; Vandenbrande S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Wieme J.; Van Speybroeck V.

Hybrid Materials Group, Cambridge, GB, 21/08/2019

[Talk] Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

Authors

Rogge S. M. J.; Demuynck R.; Maurin G.; Vandenbrande S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Wieme J.; Van Speybroeck V.

The Grey Group , Cambridge, GB, 20/08/2019

[Talk] Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

Authors

Rogge S. M. J.; Demuynck R.; Maurin G.; Vandenbrande S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Wieme J.; Van Speybroeck V.

The Goodwin Group, Oxford, GB, 22/07/2019

[Talk] Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential

Authors

Rogge S. M. J.; Wieme J.; Demuynck R.; Vandenhaute S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

MMC, Oxford, GB, 04/06/2019

2018

[Talk] Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks

Authors

Wieme J.; Lejaeghere K.; Vanduyfhuys L.; Demuynck R.; Rogge S. M. J.; Vandenbrande S.; Waroquier M.; Van Speybroeck V.

MOF2018: 6th International Conference on Metal-Organic Frameworks and Open Framework Compounds, Auckland, NZ, 09/12/2018 - 13/12/2018

[Talk] Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential

Authors

Rogge S. M. J.; Wieme J.; Demuynck R.; Vandenhaute S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

MOF2018: 6th International Conference on Metal-Organic Frameworks and Open Framework Compounds, Auckland, NZ, 09/12/2018 - 13/12/2018

[Talk] Variational Hirshfeld Partitioning & Weak Interactions

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

visit Fredy Manbey, School of Chemistry, University of Bristol, UK, Bristol, GB, 16/05/2018 - 17/05/2018

[Talk] Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks

Authors

Wieme J.; Caratelli C.; Demuynck R.; De Vos A.; Hajek J.; Hoffman A. E. J.; Lamaire A.; Lejaeghere K.; Rogge S. M. J.; Vandenbrande S.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Congrès français des MOFs, Paris, FR, 16/05/2018 - 17/05/2018

[Talk] Intermolecular interactions with coarse-grained electron densities

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

Institute of Physical Chemistry seminar series, Department of Chemistry, University of Basel, Basel, CH, 03/04/2018 - 05/04/2018

[Talk] Modelling phase transitions in temperature-responsive flexible metal-organic frameworks: the delicate balance between dispersion and entropy

Authors

Lejaeghere K.; Wieme J.; Demuynck R.; Rogge S. M. J.; Vanduyfhuys L.; Waroquier M.; Kresse G.; Van Speybroeck V.

From Electrons to Phase Transitions, Vienna, AT, 04/04/2018 - 06/04/2018

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

Authors

Rogge S. M. J.; Wieme J.; Demuynck R.; Vanduyfhuys L.; Vandenbrande S.; Verstraelen T.; Waroquier M.; Maurin G.; Van Speybroeck V.

docMOF Symposium, Raitenhaslach, DE, 29/04/2018 - 02/05/2018

[Talk] From electron densities to inter-molecular force fields

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

255th ACS National Meeting & Exposition - Spring 2018, New Orleans, US, 18/03/2018 - 22/03/2018

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

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

255th ACS National Meeting & Exposition - Spring 2018, New Orleans, US, 18/03/2018 - 22/03/2018

2017

[Talk] Non-covalent force field expressed in terms of spherical density functons

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

Visit Fritz-Haber-Insttut der Max-Planck-Gesellschaf, Theory Group, Berlin, DE, 13/12/2017 - 15/12/2017

[Talk] Thermodynamic Insight into Stimuli-Responsive Behavior of Soft Porous Crystals

Authors

Vanduyfhuys L.; Rogge S. M. J.; Wieme J.; Vandenbrande S.; Maurin G.; Waroquier M.; Van Speybroeck V.

EuroMOF2017: 2nd European Conference on Metal Organic Frameworks and Porous Polymers, Delft, NL, 29/10/2017 - 01/11/2017

[Talk] A thermodynamic characterization of mechanical, thermal and adsorption properties of flexible metal-organic frameworks

Authors

Vanduyfhuys L.; Rogge S. M. J.; Wieme J.; Vandenbrande S.; Waroquier M.; Van Speybroeck V.

EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017

[Talk] Impact of the mechanical pressure under various conditions on the flexibility of various metal-organic frameworks

Authors

Yot P. G.; Ramaswamy P.; Wieme J.; Vanduyfhuys L.; Serre C.; Van Speybroeck V.; Maurin G.

EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017

[Talk] Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations

Authors

Wieme J.; Vanduyfhuys L.; Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017

[Talk] Thermodynamic approach to accurately determine pressure profiles for metal-organic frameworks to assess their flexibility and loss of crystallinity

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Vandenbrande S.; Maurin G.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

Thermodynamics 2017, Edinburgh, GB, 05/09/2017 - 08/09/2017

[Talk] A thermodynamic approach to accurately determine the flexibility and loss of crystallinity in metal-organic frameworks

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Vandenbrande S.; Maurin G.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017

[Talk] Exploring the mechanical and thermal properties of MOFs via force field molecular dynamics

Authors

Wieme J.; Rogge S. M. J.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Research stay @ COSMO-EPFL, Lausanne, CH, 07/02/2017

2016

[Talk] Insights in the Behaviour of MOFs through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis

Authors

Vanduyfhuys L.; Vandenbrande S.; Demuynck R.; Rogge S. M. J.; Wieme J.; Ghysels A.; Verstraelen T.; Maurin G.; Schmid R.; Waroquier M.; Van Speybroeck V.

DAMP, Montpellier, FR, 17/11/2016

[Talk] Density-functional theory and experiment: a match made in heaven or in hell?

Authors

Lejaeghere K.; Van Speybroeck V.; Vanduyfhuys L.; Verstraelen T.; Cottenier S.

ICAMM 2016, Rennes, FR, 05/09/2016 - 07/09/2016

[Talk] Advanced molecular dynamics simulations to construct free energy profiles of complex transformations in nanoporous materials

Authors

Demuynck R.; Vanduyfhuys L.; Rogge S. M. J.; Wieme J.; Van Speybroeck V.

From molecular trajectories to reaction coordinates, Lorentz Center, Leiden, NL, 29/08/2016 - 02/09/2016

[Talk] Unraveling the mechanical behaviour of MOFs: A thermodynamic exploration

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

DAMP, Montpellier, FR, 18/07/2016

[Talk] Constructing complete non-covalent force fields based on ab initio monomer densities

Authors

Vandenbrande S.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Verstraelen T.

TSRC Workshop: “Many-Body Interactions: From Quantum Mechanics to Force Fields”, Telluride, US, 12/07/2016 - 16/07/2016

[Talk] Constructing complete non-covalent force fields based on ab initio monomer densities

Authors

Vandenbrande S.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Verstraelen T.

Solvay Workshop - Conceptual Quantum Chemistry: Present Aspects and Challenges for the Future, Brussels, BE, 05/04/2016 - 08/04/2016

[Talk] Force fields derived from electronic structure computations

Authors

Verstraelen T.; Vandenbrande S.; Vanduyfhuys L.; Van Speybroeck V.

IAP 7/05, PL3 Meeting “Multiscale modeling and model guided design”, Ghent, BE, 01/03/2016

[Talk] Metal-organic frameworks under pressure: A thermodynamic exploration

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

MolSim 2016: Understanding Molecular Simulations, Amsterdam, NL, 08/01/2016

2015

[Talk] Minimal Basis Iterative Stockholder: a Self-Consistent Hirshfeld Method Tailored to Force-Field Development

Authors

Verstraelen T.; Vandenbrande S.; Vanduyfhuys L.; Van Speybroeck V.

Chemical Physics Symposium, Waterloo, CA, 06/11/2015 - 08/11/2015

[Talk] Recent Developments in Hirshfeld Density Partitioning Methods

Authors

Verstraelen T.; Vandenbrande S.; Vanduyfhuys L.; Van Speybroeck V.

EUROMAT2015, Warsaw, PL, 20/09/2015 - 24/09/2015

[Talk] Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights

Authors

Vanduyfhuys L.; Vandenbrande S.; Demuynck R.; Rogge S. M. J.; Ghysels A.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

EUROMAT2015, Warsaw, PL, 20/09/2015 - 24/09/2015

[Talk] Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights

Authors

Vanduyfhuys L.; Verstraelen T.; Ghysels A.; Vandenbrande S.; Rogge S. M. J.; Demuynck R.; Schmid R.; Waroquier M.; Van Speybroeck V.

IAP PL3 meeting, Mons, BE, 05/02/2015

2014

[Talk] QuickFF: toward a generally applicable methodology to quickly derive accurate force fields for Metal-Organic Frameworks from ab initio input

Authors

Vanduyfhuys L.; Vandenbrande S.; Verstraelen T.; Schmid R.; Waroquier M.; Van Speybroeck V.

Workshop on Force Fields: From Atoms to Materials, Jülich, DE, 03/11/2014 - 05/11/2014

[Talk] An efficient protocol to derive reliable additive nonbonding force fields

Authors

Verstraelen T.; Vandenbrande S.; Vanduyfhuys L.; Van Speybroeck V.

WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems, Concepción, CL, 05/10/2014 - 10/10/2014

[Talk] Modeling Electrostatic Penetration Effects with Atoms in Molecules

Authors

Verstraelen T.; Vandenbrande S.; Vanduyfhuys L.; Van Speybroeck V.; Waroquier M.

Symposium on Molecular Electrostatic Potentials, Brussels, BE, 22/10/2014

[Talk] QuickFF: Toward a Generally Applicable Methodology to Quickly Derive Accurate Force Fields for Metal-Organic Frameworks from Ab Initio Input

Authors

Vanduyfhuys L.; Verstraelen T.; Vandenbrande S.; Waroquier M.; Van Speybroeck V.

Telluride Workshop on Many-Body Interactions: From Quantum Mechanics to Force Fields, Telluride, US, 15/06/2014 - 19/06/2014

[Talk] COK-18, A chain-like POSiSil

Authors

Smet S.; Vandenbrande S.; Verlooy P.; Joos L.; Vanduyfhuys L.; Verstraelen T.; Van Speybroeck V.; Martens J. A.

Annual IAP - WP2 Meeting (P7/05), Ghent, BE, 05/02/2014

2013

[Talk] A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials

Authors

Vanduyfhuys L.; Verstraelen T.; Vanpoucke D. E. P.; Waroquier M.; Van Speybroeck V.

MACADEMIA Annual Meeting, Brussels, BE, 10/06/2013 - 11/06/2013

[Talk] Derivation of generic force field terms & Applications to describe thermodynamics of nanoporous materials

Authors

Vanduyfhuys L.; Ghysels A.; Verstraelen T.; Vandichel M.; Waroquier M.; Van Speybroeck V.

IAP P7/05 Platform 3 meeting, Namur, BE, 10/01/2013

2012

[Talk] Valence Force Fields for Microporous Materials

Authors

Verstraelen T.; Vanduyfhuys L.; Van Speybroeck V.; Waroquier M.

ICTAC-14, Koudekerke/Vlissingen, NL, 26/06/2012 - 30/06/2012

2010

[Talk] Development of first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics

Authors

Van Speybroeck V.; Vanduyfhuys L.; Verstraelen T.; Vandichel M.; Van der Mynsbrugge J.; Waroquier M.

Metal Organic Frameworks (MOF 2010), Marseille, FR, 05/09/2010 - 08/09/2010

[Talk] Development of reliable force fields for metal-organic frameworks

Authors

Vanduyfhuys L.

IAP-WP3 meeting, Leuven, BE, 16/09/2010

Posters

2025

[Poster] High-performance hydrophobic MOFs for selective acetone capture under humid conditions

Authors

Grigoletto S.; Vanduyfhuys L.; Van Speybroeck V.; Maurin G.

EuroMOF2025: 6th European Conference on Metal Organic Frameworks and Porous Polymers, Heraklion, GR, 21/09/2025 - 24/09/2025

[Poster] Computational Screening of ZIFs for optical sensing of VOCs via Refractive Index Modulation

Authors

Ghosh A.; Maurin G.; Van Speybroeck V.; Vanduyfhuys L.

EuroMOF2025: 6th European Conference on Metal Organic Frameworks and Porous Polymers, Heraklion, GR, 21/09/2025 - 24/09/2025

[Poster] Diffusion of light olefins through ZIF-8 unraveled by machine learning potentials

Authors

Schmidt B.; Vanduyfhuys L.; Van Speybroeck V.

NCCC XXVI, Noordwijkerhout, NL, 10/03/2025 - 12/03/2025

2024

[Poster] Dielectric Characterization of Metal-Organic Frameworks and Zeolites for Efficient VOC Sensing: A Theoretical Study on Optical Properties

Authors

Ghosh A.; Vanduyfhuys L.; Maurin G.; Van Speybroeck V.

MOFSIM2024, Montpellier, FR, 10/04/2024 - 12/04/2024

[Poster] ThermoLIB: a Python platform for a thorough thermodynamic and kinetic characterization of physical and chemical processes in MOFs and COFs

Authors

Vanduyfhuys L.

MOFSIM2024, Montpellier, FR, 10/04/2024 - 12/04/2024

[Poster] Fragment-Based Exploration of Dielectric properties of Metal-Organic Frameworks for VOC Sensing

Authors

Ghosh A.; Vanduyfhuys L.; Maurin G.; Van Speybroeck V.

MOFSIM2024, Montpellier, FR, 10/04/2024 - 12/04/2024

[Poster] Molecular Simulation of Adsorption and Hindered Diffusion in MOFs using Classical Density Functional Theory

Authors

De Ridder V.; Vanduyfhuys L.

MOFSIM2024, Montpellier, FR, 10/04/2024 - 12/04/2024

[Poster] Going beyond a pure force field approach to predict adsorption properties in MOFs in the low pressure regime with quantum accuracy

Authors

Ravichandran S.; Goeminne R.; Vanduyfhuys L.; Van Speybroeck V.

MOFSIM2024, Montpellier, FR, 10/04/2024 - 12/04/2024

[Poster] High-throughput screening of covalent organic frameworks for carbon capture using machine learning

Authors

De Vos J.; Ravichandran S.; Borgmans S.; Vanduyfhuys L.; Van Der Voort P.; Rogge S. M. J.; Van Speybroeck V.

MOFSIM2024, Montpellier, FR, 10/04/2024 - 12/04/2024

2023

[Poster] Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in ZIF-8 at the low-pressure regime

Authors

Ravichandran S.; Vanduyfhuys L.; Van Speybroeck V.

FEARS 2023, Ghent, BE, 26/10/2023

[Poster] Light olefin diffusion in ZIF-8: A balance between enthalpy and entropy

Authors

Schmidt B.; Vanduyfhuys L.; Van Speybroeck V.

Granada Conference Center 2023, Granada, ES, 24/09/2023 - 27/09/2023

[Poster] Applying classical density functional theory to calculate diffusion properties of MOFs

Authors

De Ridder V.; Vanduyfhuys L.

EuroMOF2023: 5th European Conference on Metal Organic Frameworks and Porous Polymers, Granada, ES, 24/09/2023 - 27/09/2023

[Poster] Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in ZIF-8 at the low-pressure regime

Authors

Ravichandran S.; Vanduyfhuys L.; Van Speybroeck V.

EuroMOF2023: 5th European Conference on Metal Organic Frameworks and Porous Polymers, Granada, ES, 24/09/2023 - 27/09/2023

[Poster] A molecular dynamics study on light olefin diffusion in ZIF-8

Authors

Schmidt B.; Vanduyfhuys L.; Van Speybroeck V.

Chimie ParisTech, Paris, FR, 23/05/2023 - 24/05/2023

2022

[Poster] Molecular simulation of alkane and alkene diffusion in nanoporous membranes to allow for an energy-efficient separation

Authors

Schmidt B.; Vanduyfhuys L.; Van Speybroeck V.

FEARS 2022, Ghent, BE, 28/10/2022

[Poster] Force field based GCMC simulation for characterisation of adsorption and separation in MOFs

Authors

Ravichandran S.; Vanduyfhuys L.; Van Speybroeck V.

2022 French MOFs, COFs and Porous Polymers conference, Montpellier, FR, 08/06/2022 - 09/06/2022

2021

[Poster] Mechanistic Insights on the Water-Zeolite Synergy in the Conversion of Biomass-Derived Guaiacol

Authors

Bocus M.; Van den Broeck E.; Bal M.; Wu X.; Vanduyfhuys L.; Maes B. U. W.; Sels B. F.; Van Speybroeck V.

Water in Zeolites Workshop, Liblice Castle, CZ, 19/09/2021 - 22/09/2021

2019

[Poster] Modifying the terahertz vibrations in MIL-53-type materials: The impact of building block substitution on the flexibility

Authors

Hoffman A. E. J.; Wieme J.; Rogge S. M. J.; Vanduyfhuys L.; Van Speybroeck V.

FlexMOF Symposium 2019, Dresden, DE, 03/12/2019 - 05/12/2019

[Poster] Manipulation of interlayer interactions in 2D covalent organic frameworks towards increased crystallinity

Authors

Borgmans S.; Rogge S. M. J.; Vanduyfhuys L.; Demuynck R.; Van Speybroeck V.

EuroMOF2019: 3rd European Conference on Metal Organic Frameworks and Porous Polymers, Paris, FR, 27/10/2019 - 30/10/2019

[Poster] Modifying the terahertz vibrations in MIL-53-type materials: The impact of building block substitution on the flexibility

Authors

Hoffman A. E. J.; Wieme J.; Rogge S. M. J.; Vanduyfhuys L.; Van Speybroeck V.

EuroMOF2019: 3rd European Conference on Metal Organic Frameworks and Porous Polymers, Paris, FR, 27/10/2019 - 30/10/2019

[Poster] Systematically identifying the collective variables describing phase transformations in flexible materials

Authors

Dedecker K.; Demuynck R.; Rogge S. M. J.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

ML4MS 2019, Helsinki, FI, 06/05/2019 - 10/05/2019

[Poster] Elucidating the dynamics of the intricate stacking behaviour in 2D covalent organic frameworks at finite temperatures using MD simulations

Authors

Borgmans S.; Rogge S. M. J.; Vanduyfhuys L.; Wieme J.; Demuynck R.; Stevens C.; Van Der Voort P.; Van Speybroeck V.

MOFSIM2019, Ghent, BE, 10/04/2019 - 12/04/2019

[Poster] Systematically identifying the collective variables describing phase transformations in flexible materials

Authors

Dedecker K.; Demuynck R.; Rogge S. M. J.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

MOFSIM2019, Ghent, BE, 10/04/2019 - 12/04/2019

[Poster] Understanding the breathing behavior of the flexible metal-organic framework MIL-53(Al) using computational vibrational spectroscopy

Authors

Hoffman A. E. J.; Vanduyfhuys L.; Nevjestic I.; Wieme J.; Rogge S. M. J.; Depauw H.; Van Der Voort P.; Vrielinck H.; Van Speybroeck V.

MOFSIM2019, Ghent, BE, 10/04/2019 - 12/04/2019

[Poster] Systematically identifying the collective variables describing phase transformations in flexible materials

Authors

Dedecker K.; Demuynck R.; Rogge S. M. J.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

MolSim 2019, Amsterdam, NL, 07/01/2019 - 18/01/2019

[Poster] Elucidating the dynamics of the intricate stacking behaviour in 2D covalent organic frameworks at finite temperatures using MD simulations

Authors

Borgmans S.; Rogge S. M. J.; Vanduyfhuys L.; Wieme J.; Demuynck R.; Stevens C.; Van Der Voort P.; Van Speybroeck V.

MolSim 2019, Amsterdam, NL, 07/01/2019 - 18/01/2019

2018

[Poster] Understanding the breathing behavior of the flexible metal-organic framework MIL-53(Al) using computational vibrational spectroscopy

Authors

Hoffman A. E. J.; Vanduyfhuys L.; Nevjestic I.; Wieme J.; Rogge S. M. J.; Depauw H.; Van Der Voort P.; Vrielinck H.; Van Speybroeck V.

Computational spectroscopy: bridging theory and experiment, Como, IT, 09/09/2018 - 14/09/2018

[Poster] Understanding the breathing behavior of the flexible metal-organic framework MIL-53(Al) using computational vibrational spectroscopy

Authors

Hoffman A. E. J.; Vanduyfhuys L.; Nevjestic I.; Wieme J.; Rogge S. M. J.; Depauw H.; Van Der Voort P.; Vrielinck H.; Van Speybroeck V.

MSSC2018 - Ab initio Modeling in Solid State Chemistry, Torino, IT, 02/09/2018 - 07/09/2018

[Poster] Towards an understanding of the role of π-cation interactions in accelerating living cationic ring-opening polymerization of unsaturated alkyl-2-oxazolines

Authors

Van den Broeck E.; Verbraeken B.; Cnudde P.; Dedecker K.; Demuynck R.; Verstraelen T.; Vanduyfhuys L.; Catak S.; Hoogenboom R.; Van Speybroeck V.

CECAM Workshop - Frontiers and challenges of computing metals for biochemical, medical and technological applications, Paris, FR, 11/07/2018 - 13/07/2018

[Poster] Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach

Authors

Hoffman A. E. J.; Vanduyfhuys L.; Nevjestic I.; Rogge S. M. J.; Wieme J.; Van Der Voort P.; Vrielinck H.; Van Speybroeck V.

MolSim 2018, Amsterdam, NL, 08/01/2018 - 19/01/2018

2017

[Poster] Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach

Authors

Hoffman A. E. J.; Vanduyfhuys L.; Nevjestic I.; Wieme J.; Rogge S. M. J.; Depauw H.; Van Der Voort P.; Vrielinck H.; Van Speybroeck V.

EuroMOF2017: 2nd European Conference on Metal Organic Frameworks and Porous Polymers, Delft, NL, 29/10/2017 - 01/11/2017

[Poster] Assessing the flexibility and loss of crystallinity in metal-organic frameworks from a thermodynamic point of view

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Vandenbrande S.; Maurin G.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

EuroMOF2017: 2nd European Conference on Metal Organic Frameworks and Porous Polymers, Delft, NL, 29/10/2017 - 01/11/2017

[Poster] Benchmarking free energy methods for breathing in Metal-Organic Frameworks

Authors

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

MARVEL School on Variationally Enhanced Sampling, Lugano, CH, 14/02/2017 - 17/02/2017

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

Authors

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

Molsim 2017, Amsterdam, NL, 09/01/2017 - 20/01/2017

2016

[Poster] Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations

Authors

Wieme J.; Vanduyfhuys L.; Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

MOF2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds, Long Beach, US, 11/09/2016 - 15/09/2016

[Poster] A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

MOF2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds, Long Beach, US, 11/09/2016 - 15/09/2016

[Poster] Benchmarking free energy methods for breathing in Metal-Organic Frameworks

Authors

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

MOF2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds, Long Beach, US, 11/09/2016 - 15/09/2016

[Poster] A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

Theory and Applications of Computational Chemistry 2016 (TACC2016), Seattle, US, 31/08/2016

[Poster] Ab initio computed AIM densities as the basis for complete non-covalent force fields

Authors

Vandenbrande S.; Waroquier M.; Vanduyfhuys L.; Van Speybroeck V.; Verstraelen T.

Density- and response density-based models for Intermolecular Interactions in Molecular Assemblies and in Solids, Nancy, FR, 20/06/2016 - 23/06/2016

[Poster] Investigating the heat capacity of metal-organic frameworks via path integral molecular dynamics simulations

Authors

Wieme J.; Vanduyfhuys L.; Rogge S. M. J.; Vandenbrande S.; Van Speybroeck V.

CECAM/Psi-k school on Path Integral Quantum Mechanics: Theory, Simulation and Application, Lausanne, CH, 13/06/2016 - 17/06/2016

[Poster] Minimal Basis Iterative Stockholder (MBIS) Atoms-in-Molecules for Force-Field Development

Authors

Verstraelen T.; Vandenbrande S.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Quantum Chemistry in Belgium 12, Leuven, BE, 16/02/1016

[Poster] Extracting complete non-covalent force fields from ab initio computed electron densities

Authors

Vandenbrande S.; Verstraelen T.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Quantum Chemistry in Belgium 12, Leuven, BE, 16/02/1016

[Poster] Advanced molecular simulations to accurately characterize metal-organic frameworks

Authors

Wieme J.; Vanduyfhuys L.; Lejaeghere K.; Rogge S. M. J.; Van Speybroeck V.

MolSim 2016: Understanding Molecular Simulations, Amsterdam, NL, 08/01/2016

2015

[Poster] Extracting complete non-covalent force fields from ab initio computed electron densities

Authors

Vandenbrande S.; Verstraelen T.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

EUROMAT2015, Warsaw, PL, 20/09/2015 - 24/09/2015

[Poster] Advanced molecular simulations to accurately characterize metal-organic frameworks

Authors

Wieme J.; Vanduyfhuys L.; Lejaeghere K.; Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

Annual IAP Meeting (2015), Hasselt, BE, 11/09/2015

[Poster] Minimal Basis Iterative Stockholder: a Concise and Reliable Representation of the Electron Density

Authors

Verstraelen T.; Vanduyfhuys L.; Vandenbrande S.; Waroquier M.; Van Speybroeck V.

Annual IAP Meeting (2015), Hasselt, BE, 11/09/2015

[Poster] Benchmarking free energy methods for breathing in Metal-Organic Frameworks

Authors

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

Annual IAP Meeting (2015), Hasselt, BE, 11/09/2015

[Poster] Advanced molecular simulations to accurately characterize metal-organic frameworks

Authors

Wieme J.; Vanduyfhuys L.; Lejaeghere K.; Rogge S. M. J.; Van Speybroeck V.

Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials, Berlin, DE, 13/07/2015 - 23/07/2015

[Poster] A comparison of barostats for the mechanical characterisation of MOFs

Authors

Rogge S. M. J.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Maurin G.; Van Speybroeck V.

Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials, Berlin, DE, 13/07/2015 - 23/07/2015

[Poster] Benchmarking free energy methods for breathing in Metal-Organic Frameworks

Authors

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

Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials, Berlin, DE, 13/07/2015 - 23/07/2015