Sven Rogge

How to computationally identify next-generation functional materials for societal challenges? Finals of the Vlaamse PhD Cup 2018 (c) SciMingo.

Research expertise

Sven Rogge is an associate research professor at the Faculty of Engineering and Architecture at Ghent University since September 2023. Since obtaining his PhD in 2018, he has launched his independent research career at the intersection of material science, physics, chemistry, and engineering, with the help of two postdoctoral fellowships from the Research Foundation - Flanders. He focuses on developing multiscale computational methods to reveal interesting but inaccessible phenomena in disordered materials, with the specific goal of:

describing polymorphism (notably, the pressure-versus-volume equations of state technique and the first observation of phase coexistence in metal-organic frameworks);
accessing previously unreachable time and length scales (notably, the micromechanical model and its practical implementation in MicMec, and the origin of strain-rate hardening for forced liquid water intrusion);
demonstrating the design potential of strain engineering (notably, designing flexible crumple zones in the rigid UiO-66 material).

In 2023, he was awarded a Starting Grant from the European Research Council to establish strain engineering as an in silico technique to control solid-state polymorphism in functional nanostructured materials. In that same year, he was elected as member of the Young Academy, the youth academy of the Royal Flemish Academy of Belgium for Science and the Arts (KVAB).

Keywords: strain engineering, structural characterisation of nanostructured materials, mechanical properties and behaviour, flexibility, solid-state phase transformations, bridging length scales through multiscale modelling, in silico material design

Biography

Sven is an associate research professor specialising in computational condensed matter physics. He focuses on developing multiscale computational methods to uncover fascinating yet challenging phenomena in spatially disordered and amorphous materials, including metal-organic frameworks and metal halide perovskites.

Sven graduated in 2014 as a Master of Science in Engineering Physics, after which he was awarded a PhD fellowship fundamental research from the Research Foundation Flanders to develop simulation algorithms that interrogate the mechanical behaviour of metal-organic frameworks under temperature and pressure. He successfully defended his PhD in Engineering Physics, under the supervision of prof. Veronique Van Speybroeck and prof. Toon Verstraelen, in 2018, after which he was awarded two subsequent postdoctoral fellowships from the Research Foundation-Flanders. In 2023, Sven was awarded an ERC Starting Grant, STRAINSWITCH. Since that same year, he has served as an associate research professor at Ghent University.

In 2023, Sven was elected as a member of the Young Academy of Belgium – Flanders, a dynamic think tank that contributes to a resilient and caring society, which he co-chairs from 2025 onwards. It seeks to inspire and strengthen the connection and critical dialogue between science, art, policy, and society. Sven is also a member of the Federal Board of Research Policy (FRWB).

Teaching

Co-lecturer of both Bachelor and Master courses in Engineering Physics, including Quantum Mechanics I and Modelling and Engineering of Nanoscale Materials.

Code and data availability

Additional information supporting the published manuscripts can be found here.

Publications

A1 publications

Published

2026

[A1 Publication] Challenges and Best Practices in Modeling Anisotropic Stresses in Soft Polymorphic Materials

Authors

Neirynck J.; Geerinckx S.; Rogge S. M. J.

ACS Physical Chemistry Au 2026. 6(2): 356 - 366. IF: 4.3 75/185 [Q2] (IF and ranking 2024)

https://doi.org/10.1021/acsphyschemau.5c00141

2025

[A1 Publication] Maximizing Porosity and Water Sorption in Covalent Organic Frameworks via β-Ketoenamine Linkages

Authors

AbdulHalim R. G.; Garai B.; De Vos J.; Borgmans S.; Gkoura L.; Varghese S.; Benyettou F.; Olson M. A.; Rogge S. M. J.; Trabolsi A.

Small 2025. 21(39): e08046. IF: 12.1 24/239 [Q1] (IF & ranking 2024)

http://dx.doi.org/10.1002/smll.202508046

[A1 Publication] Artificial Intelligence Paradigms for Next-Generation Metal–Organic Framework Research

Authors

Ozcan A.; Coudert F.-X.; Rogge S. M. J.; Heydenrych G.; Fan D.; Sarikas A. P.; Keskin S.; Maurin G.; Froudakis G. E.; Wuttke S.; Erucar I.

Journal of the American Chemical Society 2025. 147(27): 23367 - 23380. IF: 15.7 17/239 [Q1] (IF & ranking 2024)

http://dx.doi.org/10.1021/jacs.5c08214

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

[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] Additivity of atomic strain fields as a tool to strain-engineering phase-stabilized CsPbI3 perovskites

Authors

Teunissen J.; Braeckevelt T.; Skvortsova I.; Guo J.; Pradhan B.; Debroye E.; Roeffaers M.; Hofkens J.; Van Aert S.; Bals S.; Rogge S. M. J.; Van Speybroeck V.

Journal of Physical Chemistry C 2023. 127(48): 23400 - 23411. IF: 3.3 82/178 [Q2]

http://dx.doi.org/10.1021/acs.jpcc.3c05770

[A1 Publication] MOFs for long-term gas storage: Exploiting kinetic trapping in ZIF-8 for on-demand and stimuli-controlled gas release

Authors

Heinz K.; Rogge S. M. J.; Kalytta-Mewes A.; Volkmer D.; Bunzen H.

Inorganic Chemistry Frontiers 2023. 10(16): 4763 - 4772. IF: 7.000 3/42 [Q1]

http://dx.doi.org/10.1039/D3QI01007D

[A1 Publication] Quantum tunneling rotor as a sensitive atomistic probe of guests in a metal-organic framework

Authors

Titov K.; Ryder M. R.; Lamaire A.; Zeng Z.; Chaudhari A. K.; Taylor J.; Mahdi E. M.; Rogge S. M. J.; Mukhopadhyay S.; Rudić S.; Van Speybroeck V.; Fernandez-Alonso F.; Tan J.-C.

Physical Review Materials 2023. 7(7): 073402. IF: 3.1 208/439 [Q2]

http://dx.doi.org/10.1103/PhysRevMaterials.7.073402

[A1 Publication] Absorbing stress via molecular crumple zones: Strain engineering flexibility into the rigid UiO-66 material

Authors

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

Matter 2023. 6(5): 1435 - 1462. IF: 18.4 22/439 [Q1]

http://dx.doi.org/10.1016/j.matt.2023.02.009

[A1 Publication] Microscopic Linker Distribution in Mixed-Linker Zeolitic Imidazolate Frameworks via Computational Raman Spectroscopy: Implications for Gas Separation

Authors

Hoffman A. E. J.; Marreiros J.; Rogge S. M. J.; Ameloot R.; Van Speybroeck V.

ACS Applied Nano Materials 2023. 6(7): 5645 - 5652. IF: 5.3 122/439 [Q2]

http://dx.doi.org/10.1021/acsanm.3c00106

[A1 Publication] MicMec: Developing the Micromechanical Model to Investigate the Mechanics of Correlated Node Defects in UiO-66

Authors

Vandewalle J.; De Vos J.; Rogge S. M. J.

Journal of Physical Chemistry C 2023. 127(12): 6060 - 6070. IF: 4.177 143/345 [Q2]

http://dx.doi.org/10.1021/acs.jpcc.3c00451

[A1 Publication] ReDD-COFFEE: A ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings

Authors

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

Journal of Materials Chemistry A 2023. 11(14): 7468 - 7487. IF: 10.8 46/439 [Q1]

http://dx.doi.org/10.1039/D3TA00470H

[A1 Publication] Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks

Authors

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

Communications Chemistry 2023. 6(1): 5. IF: 5.9 55/231 [Q1]

http://dx.doi.org/10.1038/s42004-022-00808-y

2022

[A1 Publication] An embedded interfacial network stabilizes inorganic CsPbI3 perovskite thin films

Authors

Steele J. A.; Braeckevelt T.; Prakasam V.; Degutis G.; Yuan H.; Jin H.; Solano E.; Puech P.; Basak S.; Pintor-Monroy M. I.; Van Gorp H.; Fleury G.; Yang R. X.; Lin Z.; Huang H.; Debroye E.; Chernyshov D.; Chen B.; Wei M.; Hou Y.; Gehlhaar R.; Genoe J.; De Feyter S.; Rogge S. M. J.; Walsh A.; Sargent E. H.; Yang P.; Hofkens J.; Van Speybroeck V.; Roeffaers M. B. J.

Nature Communications 2022. 13: 7513. IF: 16.6 6/73 [Q1]

https://doi.org/10.1038/s41467-022-35255-9

[A1 Publication] Accurately Determining the Phase Transition Temperature of CsPbI3 via Random-Phase Approximation Calculations and Phase-Transferable Machine Learning Potentials

Authors

Braeckevelt T.; Goeminne R.; Vandenhaute S.; Borgmans S.; Verstraelen T.; Steele J. A.; Roeffaers M.; Hofkens J.; Rogge S. M. J.; Van Speybroeck V.

Chemistry of Materials 2022. 34(19): 8561 - 8576. IF: 8.6 63/344 [Q1]

https://doi.org/10.1021/acs.chemmater.2c01508

[A1 Publication] How Reproducible are Surface Areas Calculated from the BET Equation?

Authors

Osterrieth J. W. M.; Rampersad J.; Madden D.; Rampal N.; Skoric L.; Connolly B.; Allendorf M. D.; Stavila V.; Snider J. L.; Ameloot R.; Marreiros J.; Ania C.; Azevedo D.; Vilarrasa-Garcia E.; Bu X.-H.; Chang Z.; Bunzen H.; Champness N. R.; Griffin S. L.; Cheng B.; Lin R.-B.; Coasne B.; Cohen S.; Moreton J. C.; Colón Y. J.; Chen L.; Clowes R.; Coudert F.-X.; Cui Y.; Hou B.; D'Alessandro D. M.; Doheny P. W.; Dincă M.; Sun C.; Doonan C.; Huxley M. T.; Evans J. D.; Falcaro P.; Ricco R.; Farha O.; Idrees K. B.; Islamoglu T.; Feng P.; Yang H.; Forgan R. S.; Bara D.; Furukawa S.; Sanchez E.; Gascon J.; Telalović S.; Ghosh S. K.; Mukherjee S.; Hill M. R.; Sadiq M. M.; Horcajada P.; Salcedo-Abraira P.; Kaneko K.; Kukobat R.; Kenvin J.; Keskin S.; Otake K.-i.; Lively R. P.; DeWitt S. J. A.; Llewellyn P. L.; Lotsch B. V.; Emmerling S. T.; Pütz A. M.; Martí-Gastaldo C.; Padial N. M.; García-Martínez J.; Linares N.; Maspoch D.; Suárez del Pino J. A.; Moghadam P. Z.; Oktavian R.; Morris R. E.; Wheatley P. S.; Navarro J.; Petit C.; Danaci D.; Rosseinsky M. J.; Katsoulidis A. P.; Schroeder M.; Han X.; Yang S.; Serre C.; Mouchaham G.; Sholl D. S.; Thyagarajan R.; Siderius D.; Snurr R. Q.; Goncalves R. B.; Telfer S.; Lee S. J.; Ting V. P.; Rowlandson J. L.; Uemura T.; Iiyuka T.; van der Veen M. A.; Rega D.; Van Speybroeck V.; Rogge S. M. J.; Lamaire A.; Walton K. S.; Bingel L. W.; Wuttke S.; Andreo J.; Yaghi O.; Zhang B.; Yavuz C. T.; Nguyen T. S.; Zamora F.; Montoro C.; Zhou H.; Kirchon A.; Fairen-Jimenez D.

Advanced Materials 2022. 34(27): 2201502. IF: 29.4 8/344 [Q1]

http://dx.doi.org/10.1002/adma.202201502

[A1 Publication] Tunable Electrical Conductivity of Flexible Metal–Organic Frameworks

Authors

Chong S.; Rogge S. M. J.; Kim J.

Chemistry of Materials 2022.

http://dx.doi.org/10.1021/acs.chemmater.1c03236

2021

[A1 Publication] Perspectives on the influence of crystal size and morphology on the properties of porous framework materials

Authors

Hobday C.; Krause S.; Rogge S. M. J.; Evans J. D.; Bunzen H.

Frontiers in Chemistry 2021. 9: 772059. IF: 5.545 59/179 [Q2]

http://dx.doi.org/10.3389/fchem.2021.772059

[A1 Publication] Interfacial study of clathrates confined in reversed silica pores

Authors

Mileo P. M.; Rogge S. M. J.; Houlleberghs M.; Breynaert E.; Martens J. A.; Van Speybroeck V.

Journal of Materials Chemistry A 2021. 9(38): 21835-21844. IF: 14.511 9/119 [Q1]

http://dx.doi.org/10.1039/D1TA03105H

[A1 Publication] Hydrogen Clathrates: Next Generation Hydrogen Storage Materials

Authors

Gupta A.; Baron G. V.; Perreault P.; Lenaerts S.; Ciocarlan R.-G.; Cool P.; Mileo P. M.; Rogge S. M. J.; Van Speybroeck V.; Watson G.; Van Der Voort P.; Houlleberghs M.; Breynaert E.; Martens J. A.

Energy Storage Materials 2021. 41: 69 - 107. IF: 20.831 15/345 [Q1]

http://dx.doi.org/10.1016/j.ensm.2021.05.044

[A1 Publication] Large-Scale Molecular Dynamics Simulations Reveal New Insights Into the Phase Transition Mechanisms in MIL-53(Al)

Authors

Vandenhaute S.; Rogge S. M. J.; Van Speybroeck V.

Frontiers in Chemistry 2021. 9: 718920. IF: 5.545 59/179 [Q2]

http://dx.doi.org/10.3389/fchem.2021.718920

[A1 Publication] Towards modeling spatiotemporal processes in metal–organic frameworks

Authors

Van Speybroeck V.; Vandenhaute S.; Hoffman A. E. J.; Rogge S. M. J.

Trends in Chemistry 2021. 3(8): 605 - 619. IF: 22.448 9/179 [Q1]

http://dx.doi.org/10.1016/j.trechm.2021.04.003

[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] Quantifying the likelihood of structural models through a dynamically enhanced powder X‐ray diffraction protocol

Authors

Borgmans S.; Rogge S. M. J.; De Vos J.; Stevens C. V.; Van Der Voort P.; Van Speybroeck V.

Angewandte Chemie - International Edition 2021. 60(16): 8913-8922. IF: 16.823 15/179 [Q1]

http://dx.doi.org/10.1002/anie.202017153

[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] Texture Formation in Polycrystalline Thin Films of All-Inorganic Lead Halide Perovskite

Authors

Steele J. A.; Solano E.; Jin H.; Prakasam V.; Braeckevelt T.; Yuan H.; Lin Z.; de Kloe R.; Wang Q.; Rogge S. M. J.; Van Speybroeck V.; Chernyshov D.; Hofkens J.; Roeffaers M.

Advanced Materials 2021. 33(13): 2007224. IF: 32.086 4/165 [Q1]

http://dx.doi.org/10.1002/adma.202007224

[A1 Publication] The micromechanical model to computationally investigate cooperative and correlated phenomena in metal-organic frameworks

Authors

Rogge S. M. J.

Faraday Discussions 2021.

http://dx.doi.org/10.1039/C9FD00148D

2020

[A1 Publication] Strongly Reducing (Diarylamino)benzene Based Covalent Organic Framework for Metal-Free Visible Light Photocatalytic H2O2 Generation

Authors

Krishnaraj C.; Jena H. S.; Bourda L.; Laemont A.; Pachfule P.; Roeser J.; Chandran C. V.; Borgmans S.; Rogge S. M. J.; Leus K.; Stevens C. V.; Martens J. A.; Van Speybroeck V.; Breynaert E.; Thomas A.; Van Der Voort P.

Journal of the American Chemical Society 2020. 142(47): 20107 - 20116. IF: 15.419 15/178 [Q1]

http://dx.doi.org/10.1021/jacs.0c09684

[A1 Publication] Charting the Metal-Dependent High-Pressure Stability of Bimetallic UiO-66 Materials

Authors

Rogge S. M. J.; Yot P. G.; Jacobsen J.; Muniz-Miranda F.; Vandenbrande S.; Gosch J.; Ortiz V.; Collings I.; Devautour-Vinot S.; Maurin G.; Stock N.; Van Speybroeck V.

ACS Materials Letters 2020. 2(4): 438 - 445. IF: 8.312 50/334 [Q1]

http://dx.doi.org/10.1021/acsmaterialslett.0c00042

2019

[A1 Publication] Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals

Authors

Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

Nature Communications 2019. 10: 4842.

http://dx.doi.org/10.1038/s41467-019-12754-w

[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 unequilibrium of strained black CsPbI3 thin films

Authors

Steele J. A.; Jin H.; Dovgaliuk I.; Berger R. F.; Braeckevelt T.; Yuan H.; Martin C.; Solano E.; Lejaeghere K.; Rogge S. M. J.; Notebaert C.; Vandezande W.; Janssen K. P. F.; Goderis B.; Debroye E.; Wang Y.-K.; Dong Y.; Ma D.; Saidaminov M.; Tan H.; Lu Z.; Dyadkin V.; Chernyshov D.; Van Speybroeck V.; Sargent E. H.; Hofkens J.; Roeffaers M.

Science 2019. 365(6454): 679 - 684.

http://dx.doi.org/10.1126/science.aax3878

[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] 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] 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] 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] The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks

Authors

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

Journal of Chemical Theory and Computation 2018. 14(3): 1186 - 1197.

http://dx.doi.org/10.1021/acs.jctc.7b01134

[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] Influence of a confined methanol solvent on the reactivity of active sites in UiO-66

Authors

Caratelli C.; Hajek J.; Rogge S. M. J.; Vandenbrande S.; Meijer E. J.; Waroquier M.; Van Speybroeck V.

ChemPhysChem 2018. 19(4): 420 - 429.

http://dx.doi.org/10.1002/cphc.201701109

[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

[A1 Publication] Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal-Organic Frameworks

Authors

Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

Accounts of Chemical Research 2018. 51(1): 138 - 148.

http://dx.doi.org/10.1021/acs.accounts.7b00404

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] Metal-organic and covalent organic frameworks as single-site catalysts

Authors

Rogge S. M. J.; Bavykina A.; Hajek J.; Garcia H.; Olivos-Suarez A. I.; Sepúlveda-Escribano A.; Vimont A.; Clet G.; Bazin P.; Kapteijn F.; Daturi M.; Ramos-Fernandez E. V.; Llabres i Xamena F. X.; Van Speybroeck V.; Gascon J.

Chemical Society Reviews 2017. 46(11): 3134 - 3184.

http://dx.doi.org/10.1039/C7CS00033B

2016

[A1 Publication] Acidity constant (pKa) calculation of large solvated dye molecules: evaluation of two advanced molecular dynamics methods

Authors

De Meyer T.; Ensing B.; Rogge S. M. J.; De Clerck K.; Meijer E. J.; Van Speybroeck V.

ChemPhysChem 2016. 17(21): 3447 - 3459.

http://dx.doi.org/10.1002/cphc.201600734

[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

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

Other publications

Books [B1/B2/B3]

Book chapter

[Book chapter] Computational Modelling of MOF Mechanics: From Elastic Behaviour to Phase Transformations

Rogge S. M. J.

In Mechanical Behaviour of Metal – Organic Framework Materials, The Royal Society of Chemistry, 2023. 113 - 204. ISBN/ISSN: 978-1-83916-408-8

[Book chapter] A Theoretical Toolbox for a Better Catalytic Understanding

Waroquier M.; De Wispelaere K.; Hajek J.; Rogge S. M. J.; Van der Mynsbrugge J.; Van Speybroeck V.

In Nanotechnology in Catalysis: Applications in the Chemical Industry, Energy Development, and Environment Protection, 3 Volumes, Wiley-VCH, 2017. 1055 - 1099. ISBN/ISSN: 978-3-527-33914-3

Dissertations [MSc and PhD]

PhD thesis

2018

[PhD Thesis] Derivation and application of a reliable procedure to computationally model the mechanical stability of rigid and flexible metal-organic frameworks

Authors

Rogge S. M. J.

Supervisor(s):

prof. dr. ir. Veronique Van Speybroeck

prof. dr. ir. Toon Verstraelen

Doctor of Engineering: Physics, 25/05/2018.

Master thesis

2014

[MSc Thesis] Derivation and implementation of equations of motion for isothermal and isobaric Molecular Dynamics simulations

Authors

Rogge S. M. J.

Supervisor(s):

prof. dr. ir. Veronique Van Speybroeck

prof. dr. ir. Toon Verstraelen

Master of Science in Engineering Physics, 2014.

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

Keynotes

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

2026

[Invited talk] Designing functional 4D polymorphism in nanostructured materials through strain engineering

Authors

Rogge S. M. J.; Clovin N.; Neirynck J.; Seyedebrahimi A.; Nicholas T.

MRS Spring Meeting 2026, Honolulu, US, 26/04/2026 - 01/05/2026

2025

[Invited talk] Exploring the opportunities in strain engineering: From introducing flexibility in rigid MOFs to classifying elusive amorphous states

Authors

Rogge S. M. J.

Inorganic Chemistry Seminar, Munich, DE, 01/08/2025

[Invited talk] Exploring the opportunities in strain engineering: From introducing flexibility in rigid MOFs to classifying elusive amorphous states

Authors

Rogge S. M. J.

Solid State Seminar, Graz, AT, 13/06/2025

2024

[Invited talk] MOFs under "pressure"

Authors

Rogge S. M. J.

Training School “MOF Computational Tools and Machine Learning”, Istanbul, TR, 14/10/2024 - 15/10/2024

[Invited talk] Investigating cooperative and correlated multiscale phenomena in reticular materials through the micromechanical model: MicMec

Authors

Rogge S. M. J.; Vandewalle J.; De Vos J.

CECAM Flagship Workshop: Bridging the Atomic-Mesoscale Gap for Complex Interfaces, Montpellier, FR, 25/09/2024 - 27/09/2024

2022

[Invited talk] Computationally understanding and designing functional materials for energy applications: From nanoscale to realistic mesoscale models

Authors

Rogge S. M. J.; Van Speybroeck V.

CChESMate 1st Meeting: Climate Change and Energy Solutions through Materials Science, Villeneuve d'Ascq, FR, 28/04/2022 - 29/04/2022

[Invited talk] Harder, better, faster, stronger: Challenges and milestones in the computer-guided design of functional nanostructured materials

Authors

Rogge S. M. J.

SMMEG Seminar Series, Oxford (virtual meeting), GB, 07/02/2022

2021

[Invited talk] Harder, better, faster, stronger: Designing hydrophobic cage network materials for efficient high-rate shock absorption

Authors

Rogge S. M. J.

FOR2433 meeting, Dresden, DE, 08/07/2021

2020

[Invited talk] Ruling the free world - and other things computational chemistry can help you with

Authors

Rogge S. M. J.

JungChemikerForum Dortmund, Gesellschaft Deutscher Chemiker, Dortmund (online), DE, 07/12/2020

2019

[Invited talk] Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals

Authors

Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

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

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] Orthogonal band gap engineering of UiO-66 frameworks through active control of defects

Authors

Lejaeghere K.; De Vos A.; Hendrickx K.; Rogge S. M. J.; Van Der Voort P.; Van Speybroeck V.

EMN Meeting 2016 on Active Matter, Las Vegas, US, 10/10/2016 - 14/10/2016

Talks

2026

[Talk] Designing functional 4D polymorphism in nanostructured materials through strain engineering

Authors

Rogge S. M. J.; Clovin N.; Neirynck J.; Seyedebrahimi A.; Subramanyam A.; Nicholas T.

MOF2026: 10th International Conference on Metal-Organic Frameworks and Open Framework Compounds, New Orleans, US, 16/05/2026 - 20/05/2026

[Talk] Challenges and best practices in modelling anisotropic stresses in soft polymorphic materials

Authors

Neirynck J.; Geerinckx S.; Rogge S. M. J.

MOF2026: 10th International Conference on Metal-Organic Frameworks and Open Framework Compounds, New Orleans, US, 16/05/2026 - 20/05/2026

2025

[Talk] Modelling elusive order-disorder phase transitions in metal–organic frameworks

Authors

Nicholas T.; Rogge S. M. J.

Young Scientist Symposium EUROMOF , Heraklion, GR, 20/09/2025 - 21/09/2025

[Talk] Exploring the opportunities in strain engineering: From introducing flexibility in rigid MOFs to classifying elusive amorphous states

Authors

Rogge S. M. J.

AI4AM2025: Artificial intelligence for advanced materials, Donostia-San Sebastián, ES, 08/04/2025 - 10/04/2025

2024

[Talk] Exploring the opportunities in strain engineering: From introducing flexibility in rigid MOFs to classifying elusive amorphous states

Authors

Rogge S. M. J.

MOF2024: 9th International Conference on Metal-Organic Frameworks and Open Framework Compounds, Singapore, SG, 15/07/2024 - 19/07/2024

[Talk] Exploring the opportunities in strain engineering: From introducing flexibility in rigid MOFs to classifying elusive amorphous states

Authors

Rogge S. M. J.

FrenchMOF2024: 2024 French MOFs, COFs and Porous Polymers Conference, Lyon, FR, 10/06/2024 - 11/06/2024

2023

[Talk] Strain engineering to understand and amplify anomalous behaviour in framework materials for energy applications

Authors

Rogge S. M. J.

CChESMate-2p, Ghent, BE, 08/11/2023

[Talk] Computational material design to enable materials-based solutions for a sustainable future

Authors

Rogge S. M. J.

Research talk, Queen Mary University of London, London, GB, 27/04/2023

2022

[Talk] Instilling flexibility in rigid MOFs through strain engineering: A case study on crumple zones to relieve stress in UiO-66

Authors

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

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

[Talk] Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks

Authors

Borgmans S.; Rogge S. M. J.

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

[Talk] Accurately determining the transition temperature of metal halide perovskites via RPA calculations and phase-transferable machine learning potentials

Authors

Braeckevelt T.; Goeminne R.; Vandenhaute S.; Borgmans S.; Verstraelen T.; Steele J. A.; Roeffaers M.; Hofkens J.; Rogge S. M. J.; Van Speybroeck V.

19th International Conference on Density Functional Theory and its Applications (DFT2022), Brussels, BE, 28/08/2022 - 02/09/2022

2021

[Talk] Quantifying the likelihood of structural models through a dynamically enhanced powder X-ray diffraction protocol

Authors

Borgmans S.; Rogge S. M. J.; De Vos J.; Stevens C. V.; Van Der Voort P.; Van Speybroeck V.

EURMOF2021-YIS, Kraków, PL, 10/09/2021

[Talk] Unraveling surface interactions between clathrates and hydrophobic surfaces

Authors

Mileo P. M.; Rogge S. M. J.; Van Speybroeck V.

EUROMAT2021, Graz, AT, 12/09/2021 - 16/09/2021

[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

2020

[Talk] The micromechanical model to computationally investigate cooperative and correlated phenomena in metal-organic frameworks

Authors

Rogge S. M. J.

Cooperative phenomena in framework materials: Faraday Discussion, Cambridge, GB, 13/10/2020 - 16/10/2020

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] Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals

Authors

Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

MMC, Oxford, GB, 06/08/2019

[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] Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals

Authors

Rogge S. M. J.; Waroquier M.; Van Speybroeck V.

UK Porous Materials Conference 2019, Cardiff, GB, 01/07/2019 - 02/07/2019

[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] 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

[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] 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] 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] Orthogonal band gap engineering in Zr based MOFs

Authors

De Vos A.; Hendrickx K.; Rogge S. M. J.; Lejaeghere K.; Van Speybroeck V.

IAP-WP2 meeting, Zwijnaarde, BE, 17/06/2016

[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] 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

Posters

2026

[Poster] Material-transferable design rules for defective metal-organic frameworks and metal halide perovskites through strain engineering

Authors

Clovin N.; Rogge S. M. J.

MOF2026: 10th International Conference on Metal-Organic Frameworks and Open Framework Compounds, New Orleans, US, 16/05/2026 - 20/05/2026

[Poster] Towards a fundamental understanding of forced liquid intrusion for shock absorption using machine learned interatomic potentials

Authors

Neirynck J.; Rogge S. M. J.

MOF2026: 10th International Conference on Metal-Organic Frameworks and Open Framework Compounds, New Orleans, US, 16/05/2026 - 20/05/2026

[Poster] Challenges and best practices in modelling anisotropic stresses in soft polymorphic materials

Authors

Neirynck J.; Geerinckx S.; Rogge S. M. J.

MOF2026: 10th International Conference on Metal-Organic Frameworks and Open Framework Compounds, New Orleans, US, 16/05/2026 - 20/05/2026

2025

[Poster] Material-independent design rules by fingerprinting external and defect-induced strain fields in metal-organic frameworks and metal halide perovskites

Authors

Clovin N.; Rogge S. M. J.

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

[Poster] Modelling elusive order-disorder phase transitions in metal–organic frameworks

Authors

Nicholas T.; Rogge S. M. J.

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

[Poster] Towards a fundamental understanding of forced liquid intrusion for shock absorption applications using machine learning potentials

Authors

Neirynck J.; Rogge S. M. J.

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

[Poster] Modelling complex, stimuli-induced order–disorder transitions in metal– organic frameworks

Authors

Nicholas T.; Rogge S. M. J.

AI4AM2025: Artificial intelligence for advanced materials, Donostia-San Sebastián, ES, 08/04/2025 - 10/04/2025

[Poster] Understanding and modeling aequous liquid-ZIF intrusion to design reusable and high-impact shock absorbers

Authors

Neirynck J.; Rogge S. M. J.

MolSim 2025, Amsterdam, NL, 06/01/2025 - 17/01/2025

2024

[Poster] Designing the phase stability in metal-organic frameworks and metal halide perovskites: Two sides of the same strain coin?

Authors

Clovin N.; Rogge S. M. J.

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

[Poster] Understanding and amplifying anomalous behaviour in framework materials through strain engineering

Authors

Rogge S. M. J.

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

2022

[Poster] Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks

Authors

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

WATOC 2020, Vancouver, CA, 03/07/2022 - 08/07/2022

[Poster] Instilling flexibility in rigid MOFs through strain field engineering: A case study on crumple zones to relieve stress in UiO-66

Authors

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

Molecular Simulation 2022: Present, Past and Future, Erice, IT, 25/06/2022 - 29/06/2022

[Poster] Computationally modelling hydrogen storage and transport in methane clathrates

Authors

Lamaire A.; Rogge S. M. J.; Mileo P. M.; Houlleberghs M.; Breynaert E.; Martens J. A.; Van Speybroeck V.

Hydrogen Research Event, Antwerp, BE, 12/05/2022 - 12/05/2022

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

[Poster] Quantifying the likelihood of structural models through a dynamically enhanced powder X-ray diffraction protocol

Authors

Borgmans S.; Rogge S. M. J.; De Vos J.; Stevens C. V.; Van Der Voort P.; Van Speybroeck V.

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

2020

[Poster] Quantifying the likelihood of structural models through a dynamically enhanced powder X-ray diffraction protocol

Authors

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

Cooperative phenomena in framework materials: Faraday Discussion, Cambridge, GB, 13/10/2020 - 16/10/2020

[Poster] Stabilizing the perovskite phase of cesium lead iodide thin films via interfacial strains

Authors

Braeckevelt T.; Steele J. A.; Lejaeghere K.; Rogge S. M. J.; Roeffaers M.; Hofkens J.; Van Speybroeck V.

MolSim 2020, Amsterdam, NL, 06/01/2020 - 17/01/2020

[Poster] Construction of a Ready-to-Use Database to Enable Accurate High-Throughput Screenings of Covalent Organic Frameworks

Authors

De Vos J.; Borgmans S.; Rogge S. M. J.; Demuynck R.; Van Der Voort P.; Van Speybroeck V.

MolSim 2020, Amsterdam, NL, 06/01/2020 - 17/01/2020

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] Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft-Porous Crystals

Authors

Rogge S. M. J.; Waroquier M.; 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.

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

[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] Stabilizing the perovskite phase of cesium lead iodide thin films via interfacial strains

Authors

Braeckevelt T.; Steele J. A.; Lejaeghere K.; Rogge S. M. J.; Roeffaers M. B. J.; Hofkens J.; Van Speybroeck V.

5th International Conference on Perovskite Solar Cells and Optoelectronics (PSCO19), Lausanne, CH, 30/09/2019 - 02/10/2019

[Poster] Stabilizing the perovskite phase of cesium lead iodide thin films via interfacial strains

Authors

Braeckevelt T.; Steele J. A.; Lejaeghere K.; Rogge S. M. J.; Roeffaers M. B. J.; Hofkens J.; Van Speybroeck V.

ICAMM2019, Rennes, FR, 01/07/2019 - 03/07/2019

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

Authors

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