Jelle Wieme

Publications

A1 publications

Published

2024

[A1 Publication] Water motifs in zirconium metal-organic frameworks induced by nanoconfinement and hydrophilic adsorption sites

Authors

Lamaire A.; Wieme J.; Vandenhaute S.; Goeminne R.; Rogge S. M. J.; Van Speybroeck V.

Nature Communications 2024. 15(1): 9997. IF: 15.7 10/136 [Q1]

http://dx.doi.org/10.1038/s41467-024-54358-z

2022

[A1 Publication] Unfolding the terahertz spectrum of soft porous crystals: rigid unit modes and their impact on phase transitions

Authors

Hoffman A. E. J.; Senkovska I.; Wieme J.; Krylov A.; Kaskel S.; Van Speybroeck V.

Journal of Materials Chemistry A 2022. 10(33): 17254-17266. IF: 11.9 11/119 [Q1]

http://dx.doi.org/10.1039/d2ta01678h

2021

[A1 Publication] High-rate nanofluidic energy absorption in porous zeolitic frameworks

Authors

Sun Y.; Rogge S. M. J.; Lamaire A.; Vandenbrande S.; Wieme J.; Siviour C. R.; Van Speybroeck V.; Tan J.-C.

Nature Materials 2021. 20(7): 1015 - 1023. IF: 47.656 1/165 [Q1]

http://dx.doi.org/10.1038/s41563-021-00977-6

[A1 Publication] Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO2 permeation for a more rational MMM development

Authors

Thür R.; Van Havere D.; Smolders S.; Lamaire A.; Wieme J.; Van Speybroeck V.; De Vos D.; Vankelecom I.

Journal of Materials Chemistry A 2021. 9(21): 12782-12796. IF: 14.511 9/119 [Q1]

http://dx.doi.org/10.1039/D0TA10207E

[A1 Publication] Chlorination of a Zeolitic-Imidazolate Framework Tunes Packing and van der Waals Interaction of Carbon Dioxide for Optimized Adsorptive Separation

Authors

Wee L. H.; Vandenbrande S.; Rogge S. M. J.; Wieme J.; Asselman K.; Jardim E.; Silvestre-Albero J.; Navarro J.; Van Speybroeck V.; Martens J. A.; Kirschhock C.

Journal of the American Chemical Society 2021. 143(13): 4962-4968. IF: 16.383 16/179 [Q1]

http://dx.doi.org/10.1021/jacs.0c08942

[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

[A1 Publication] Unravelling thermal stress due to thermal expansion mismatch in metal-organic frameworks for methane storage

Authors

Wieme J.; Van Speybroeck V.

Journal of Materials Chemistry A 2021. 11(8): 4898-4906. IF: 14.511 9/119 [Q1]

http://dx.doi.org/10.1039/D0TA09462E

[A1 Publication] Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal-organic framework MIL-53(Al) for water-adsorption applications using molecular simulations

Authors

Lamaire A.; Wieme J.; Hoffman A. E. J.; Van Speybroeck V.

Faraday Discussions 2021. 225: 301 - 323. IF: 4.394 72/765 [Q2]

http://dx.doi.org/10.1039/D0FD00025F

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] Structure–Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning

Authors

Moghadam P. Z.; Rogge S. M. J.; Li A.; Chow C.-M.; Wieme J.; Moharrami N.; Aragones-Anglada M.; Conduit G.; Gomez-Gualdron D. A.; Van Speybroeck V.; Fairen-Jimenez D.

Matter 2019. 1(1): 219 - 234.

http://dx.doi.org/10.1016/j.matt.2019.03.002

[A1 Publication] Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuations

Authors

Kapil V.; Wieme J.; Vandenbrande S.; Lamaire A.; Van Speybroeck V.; Ceriotti M.

Journal of Chemical Theory and Computation 2019. 15(5): 3237 - 3249.

http://dx.doi.org/10.1021/acs.jctc.8b01297

[A1 Publication] On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5

Authors

Lamaire A.; Wieme J.; Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

Journal of Chemical Physics 2019. 150(9): 094503.

http://dx.doi.org/10.1063/1.5085649

[A1 Publication] i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations

Authors

Kapil V.; Rossi M.; Marsalek O.; Petraglia R.; Litman Y.; Spura T.; Cheng B.; Cuzzocrea A.; Meißner R. H.; Wilkins D.; Juda P.; Bienvenue S. P.; Kessler J.; Poltavsky I.; Vandenbrande S.; Wieme J.; Corminboeuf C.; Kühne T.; Manolopoulos D.; Markland T.; Richardson J.; Tkatchenko A.; Tribello G. A.; Van Speybroeck V.; Ceriotti M.

Computer Physics Communications 2019. 236: 214 - 223.

http://dx.doi.org/10.1016/j.cpc.2018.09.020

[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

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

Authors

Wieme J.; Lejaeghere K.; Kresse G.; Van Speybroeck V.

Nature Communications 2018. 9: 4899.

http://dx.doi.org/10.1038/s41467-018-07298-4

[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] 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] A series of sulfonic acid functionalized mixed-linker DUT-4 analogues: synthesis, gas sorption properties and catalytic performance

Authors

Wang G.; Leus K.; Hendrickx K.; Wieme J.; Depauw H.; Liu Y.-Y.; Van Speybroeck V.; Van Der Voort P.

Dalton Transactions 2017. 46(41): 14356 - 14364.

http://dx.doi.org/10.1039/C7DT02752D

[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] 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] 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

2015

[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

Other publications

Dissertations [MSc and PhD]

PhD thesis

2019

[PhD Thesis] Advanced Molecular Simulations to Computationally Model Phase Stability and Thermal Properties of Metal-Organic Frameworks

Authors

Wieme J.

Supervisor(s):

prof. dr. ir. Veronique Van Speybroeck

Doctor of Engineering: Physics, 10/12/2019.

Master thesis

2015

[MSc Thesis] Development of accurate force fields for a Pareto screening of high-performance metal-organic frameworks

Authors

Wieme J.

Supervisor(s):

prof. dr. ir. Veronique Van Speybroeck

prof. dr. Stefaan Cottenier

Master of Science in Engineering Physics, 2015.

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

Invited talks

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

Talks

2022

[Talk] Unfolding the terahertz spectrum of soft porous crystals: rigid unit modes and their impact on phonon properties

Authors

Hoffman A. E. J.; Wieme J.; Senkovska I.; Krylov A.; Kaskel S.; Van Speybroeck V.

MOF2022: 8th International Conference on Metal-Organic Frameworks and Open Framework Compounds, Dresden, DE, 04/09/2022 - 07/09/2022

2021

[Talk] Harder, better, faster, stronger: Designing hydrophobic cage-type materials as efficient high-rate shock absorbers

Authors

Rogge S. M. J.; Sun Y.; Lamaire A.; Vandenbrande S.; Wieme J.; Siviour C. R.; Tan J.-C.; Van Speybroeck V.

EuroMOF2021: 4th European Conference on Metal Organic Frameworks and Porous Polymers, Kraków, PL, 13/09/2021 - 15/09/2021

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

[Talk] ZIF-8 as a high-impact shock absorber? Unraveling the anomalous high-rate water intrusion in ZIF-8 by simulation and experiment

Authors

Rogge S. M. J.; Sun Y.; Lamaire A.; Vandenbrande S.; Wieme J.; Tan J.-C.; Van Speybroeck V.

MMC, Oxford, GB, 18/06/2019

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] Designing temperature-responsive flexible metal-organic frameworks by tuning the balance between dispersion and entropy

Authors

Lejaeghere K.; Wieme J.; Kresse G.; Van Speybroeck V.

COMDI 2018, Lausanne, CH, 10/09/2018 - 12/09/2018

[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] 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

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] 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] 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] 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] 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] 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

Posters

2021

[Poster] Rationalizing the structural organisation of nanoconfined water by tuning the pore architecture of metal-organic frameworks

Authors

Lamaire A.; Wieme J.; Rogge S. M. J.; Van Speybroeck V.

EuroMOF2021: 4th European Conference on Metal Organic Frameworks and Porous Polymers, Kraków, PL, 13/09/2021 - 15/09/2021

[Poster] Tuning terahertz vibrations to control flexibility in soft porous crystals

Authors

Hoffman A. E. J.; Wieme J.; Senkovska I.; Krylov A.; Rogge S. M. J.; Kaskel S.; Van Speybroeck V.

EuroMOF2021: 4th European Conference on Metal Organic Frameworks and Porous Polymers, Kraków, PL, 13/09/2021 - 15/09/2021

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] Structural organisation of water in zirconium-based metal-organic frameworks

Authors

Lamaire A.; Wieme J.; Rogge S. M. J.; 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] Structural organisation of water in zirconium-based metal-organic frameworks

Authors

Lamaire A.; Wieme J.; Rogge S. M. J.; Van Speybroeck V.

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

[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] Nuclear quantum effects in metal-organic frameworks

Authors

Lamaire A.; Wieme J.; Rogge S. M. J.; De Bruecker L.; Van Speybroeck V.

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

[Poster] Designing temperature-responsive flexible metal-organic frameworks by tuning the balance between dispersion and entropy

Authors

Lejaeghere K.; Wieme J.; Kresse G.; 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] 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] Nuclear quantum effects in metal-organic frameworks

Authors

Lamaire A.; Wieme J.; Rogge S. M. J.; De Bruecker L.; Van Speybroeck V.

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

[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] Nuclear quantum effects in metal-organic frameworks

Authors

Lamaire A.; Wieme J.; Rogge S. M. J.; De Bruecker L.; Van Speybroeck V.

Path Integral Quantum Mechanics: From the Basics to the Latest Developments, Lausanne, CH, 25/06/2018 - 29/06/2018

[Poster] Nuclear quantum effects in metal-organic frameworks

Authors

Lamaire A.; Wieme J.; Rogge S. M. J.; De Bruecker L.; Van Speybroeck V.

2018 New Horizons Lectures in Chemistry, Ghent, BE, 01/06/2018 - 01/06/2018

[Poster] On the importance of NQEs in modelling the structural properties and thermal expansion of MOF-5

Authors

Lamaire A.; Wieme J.; Rogge S. M. J.; Van Speybroeck V.

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

[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] Modeling dispersion interactions in flexible metal-organic frameworks: critical influence on phase stability

Authors

Wieme J.; Lejaeghere K.; Van Speybroeck V.

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

[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] On the importance of nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5

Authors

Lamaire A.; Wieme J.; Rogge S. M. J.; 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

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] 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] 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] 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] 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] 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