All Stories

  1. Thermal Engineering of Metal–Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective

    Article • ACS Applied Materials & Interfaces, September 2019, American Chemical Society (ACS)

    Jelle Wieme

  2. Structure-Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning

    Article • Matter, July 2019, Elsevier

    Jelle Wieme

  3. Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations

    Article • Journal of Chemical Theory and Computation, April 2019, American Chemical Society (ACS)

    Jelle Wieme

  4. On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5

    Article • The Journal of Chemical Physics, March 2019, American Institute of Physics

    Jelle Wieme

  5. i-PI 2.0: A universal force engine for advanced molecular simulations

    Article • Computer Physics Communications, March 2019, Elsevier

    Jelle Wieme

  6. The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al)

    Article • Zeitschrift für Kristallographie - Crystalline Materials, February 2019, De Gruyter

    Jelle Wieme

  7. Pillared-layered metal–organic frameworks for mechanical energy storage applications

    Article • Journal of Materials Chemistry A, January 2019, Royal Society of Chemistry

    Jelle Wieme

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

    Article • Nature Communications, November 2018, Springer Science + Business Media

    Jelle Wieme

  9. Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks

    Article • Journal of Chemical Theory and Computation, October 2018, American Chemical Society (ACS)

    Jelle Wieme

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

    Article • Journal of Computational Chemistry, February 2018, Wiley

    Jelle Wieme

  11. Elucidating the Vibrational Fingerprint of the Flexible Metal–Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach

    Article • The Journal of Physical Chemistry C, January 2018, American Chemical Society (ACS)

    Jelle Wieme

  12. Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals

    Article • Nature Communications, January 2018, Springer Science + Business Media

    Jelle Wieme

  13. Efficient Construction of Free Energy Profiles of Breathing Metal–Organic Frameworks Using Advanced Molecular Dynamics Simulations

    Article • Journal of Chemical Theory and Computation, December 2017, American Chemical Society (ACS)

    Jelle Wieme

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

    Article • Dalton Transactions, January 2017, Royal Society of Chemistry

    Jelle Wieme

  15. Mechanical properties of a gallium fumarate metal–organic framework: a joint experimental-modelling exploration

    Article • Journal of Materials Chemistry A, January 2017, Royal Society of Chemistry

    Jelle Wieme

  16. Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations

    Article • The Journal of Physical Chemistry C, June 2016, American Chemical Society (ACS)

    Jelle Wieme

  17. A Breathing Zirconium Metal-Organic Framework with Reversible Loss of Crystallinity by Correlated Nanodomain Formation

    Article • Chemistry - A European Journal, February 2016, Wiley

    Dr Michael T Wharmby, Jelle Wieme

  18. Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction

    Article • CrystEngComm, January 2015, Royal Society of Chemistry

    Pascal Van Der Voort, Jelle Wieme