Sven Rogge

Associate professor (EA17)
+32 (0)9 264 65 63
​​​​​Tech Lane Ghent Science Park, Campus Ardoyen
Technologiepark 46, 9052 Zwijnaarde, Belgium
Office n°029

Research interests

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

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


Research biography

Sven Rogge is an associate research professor at the Faculty of Engineering and Architecture at Ghent University since September 2023. He graduated in 2014 as a Master of Science in Engineering Physics, after which he was awarded a Ph.D. fellowship fundamental research of 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 Ph.D., under 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 these research fellowships, Sven developed new simulation techniques to

  1. describe polymorphism (notably, the pressure-versus-volume equations of states technique and the first observation of phase coexistence in metal-organic frameworks);
  2. access 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);
  3. demonstrate 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), and as 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.


Additional information supporting the published manuscripts can be found here.

A1 Publications

Published

2023

Additivity of atomic strain fields as a tool to strain-engineering phase-stabilized CsPbI3 perovskites , J. Teunissen, T. Braeckevelt, I. Skvortsova, J. Guo, B. Pradhan, E. Debroye, M. Roeffaers, J. Hofkens, S. Van Aert, S. Bals, S.M.J. Rogge, V. Van Speybroeck , The Journal of Physical Chemistry C , 127, 48, 23400-23411 , 2023 , IF: 3.7 , 157/344 [Q2]
OGRe: Optimal grid refinement protocol for accurate free energy surfaces and its application to proton hopping in zeolites and 2D COF stacking , S. Borgmans, S.M.J. Rogge, L. Vanduyfhuys, V. Van Speybroeck , Journal of Chemical Theory and Computation , 19, 24, 9032-9048 , 2023 , IF: 5.5 , 6/35 [Q1]
MOFs for long-term gas storage: Exploiting kinetic trapping in ZIF-8 for on-demand and stimuli-controlled gas release , K. Heinz, S.M.J. Rogge, A. Kalytta-Mewes, D. Volkmer, H. Bunzen , Inorganic Chemistry Frontiers , 10, 16, 4763-4772 , 2023 , IF: 7.0 , 3/46 [Q1]
Quantum tunneling rotor as a sensitive atomistic probe of guests in a metal-organic framework , K. Titov, M.R. Ryder, A. Lamaire, Z. Zeng, A.K. Chaudhari, J. Taylor, E.M. Mahdi, S.M.J. Rogge, S. Mukhopadhyay, S. Rudić, V. Van Speybroeck, F. Fernandez-Alonso, J.-C. Tan , Physical Review Materials , 7, 073402 , 2023 , IF: 3.4 , 173/342 [Q3]
Absorbing stress via molecular crumple zones: Strain engineering flexibility into the rigid UiO-66 material , S.M.J. Rogge, S. Borgmans, V. Van Speybroeck , Matter , 6, 5, 1435-1462 , 2023 , IF: 18.9 , 17/342 [Q1]
ReDD-COFFEE: A ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings , J. De Vos, S. Borgmans, P. Van der Voort, S.M.J. Rogge, V. Van Speybroeck , J. Mater. Chem. A , 11, 14, 7468-7487 , 2023 , IF: 11.9 , 11/115 [Q1]
Microscopic Linker Distribution in Mixed-Linker Zeolitic Imidazolate Frameworks via Computational Raman Spectroscopy: Implications for Gas Separation , A.E.J. Hoffman, J. Marreiros, S.M.J. Rogge, R. Ameloot, V. Van Speybroeck , ACS Applied Nano Materials , 6, 7, 5645–5652 , 2023 , IF: 5.9 , 97/342 [Q2]
MicMec: Developing the Micromechanical Model to Investigate the Mechanics of Correlated Node Defects in UiO-66 , J. Vandewalle, J. De Vos, S.M.J. Rogge , J. Phys. Chem. C , 127, 12, 6060-6070 , 2023 , IF: 3.7 , 156/342 [Q2]
Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks , S. Borgmans, S.M.J. Rogge, J. De Vos, P. Van der Voort, V. Van Speybroeck , Communications Chemistry , 6, 1, 5 , 2023 , IF: 5.9 , 51/178 [Q2]

2022

An embedded interfacial network stabilizes inorganic CsPbI3 perovskite thin films , J.A. Steele, T. Braeckevelt, V. Prakasam, G. Degutis, H. Yuan, H. Jin, E. Solano, P. Puech, S. Basak, M.I. Pintor-Monroy, H. Van Gorp, G. Fleury, R.X. Yang, Z. Lin, H. Huang, E. Debroye, D. Chernyshov, B. Chen, M. Wei, Y. Hou, R. Gehlhaar, J. Genoe, S. De Feyter, S.M.J. Rogge, A. Walsh, E.H. Sargent, P. Yang, J. Hofkens, V. Van Speybroeck, M.B.J. Roeffaers , Nature Communications , 13, 7513 , 2022 , IF: 16.6 , 6/73 [Q1]
Accurately Determining the Phase Transition Temperature of CsPbI3 via Random-Phase Approximation Calculations and Phase-Transferable Machine Learning Potentials , T. Braeckevelt, R. Goeminne, S. Vandenhaute, S. Borgmans, T. Verstraelen, J.A. Steele, M. Roeffaers, J. Hofkens, S.M.J. Rogge, V. Van Speybroeck , Chemistry of Materials , 34, 19, 8561–8576 , 2022 , IF: 8.6 , 63/342 [Q1]
How Reproducible are Surface Areas Calculated from the BET Equation? , J.W.M. Osterrieth, J. Rampersad, D. Madden, N. Rampal, L. Skoric, B. Connolly, M.D. Allendorf, V. Stavila, J.L Snider, R. Ameloot, J. Marreiros, C. Ania, D. Azevedo, E. Vilarrasa-Garcia, B.F. Santos, X.-H. Bu, Z. Chang, H. Bunzen, N.R. Champness, S.L. Griffin, B. Cheng, R.-B. Lin, B. Coasne, S. Cohen, J.C. Moreton, Y.J. Colón, L. Chen, R. Clowes, F.-X. Coudert, Y. Cui, B. Hou, D.M. D'Alessandro, P.W. Doheny, M. Dincă, C. Sun, C. Doonan, M.T. Huxley, J.D. Evans, P. Falcaro, R. Ricco, O. Farha, K.B. Idrees, T. Islamoglu, P. Feng, H. Yang, R.S. Forgan, D. Bara, S. Furukawa, E. Sanchez, J. Gascon, S. Telalović, S.K. Ghosh, S. Mukherjee, M.R. Hill, M.M. Sadiq, P. Horcajada, P. Salcedo-Abraira, K. Kaneko, R. Kukobat, J. Kenvin, S. Keskin, S. Kitagawa, K.-i. Otake, R.P. Lively, S.J.A. DeWitt, P.L. Llewellyn, B.V. Lotsch, S.T. Emmerling, A.M. Pütz, C. Martí-Gastaldo, N.M. Padial, J. García-Martínez, N. Linares, D. Maspoch, J.A. Suárez del Pino, P.Z. Moghadam, R. Oktavian, R.E. Morris, P.S. Wheatley, J. Navarro, C. Petit, D. Danaci, M.J. Rosseinsky, A.P. Katsoulidis, M. Schroeder, X. Han, S. Yang, C. Serre, G. Mouchaham, D.S. Sholl, R. Thyagarajan, D. Siderius, R.Q. Snurr, R.B. Goncalves, S. Telfer, S.J. Lee, V.P. Ting, J.L. Rowlandson, T. Uemura, T. Iiyuka, M.A. van der Veen, D. Rega, V. Van Speybroeck, S.M.J. Rogge, A. Lamaire, K.S. Walton, L.W. Bingel, S. Wuttke, J. Andreo, O. Yaghi, B. Zhang, C.T. Yavuz, T.S. Nguyen, F. Zamora, C. Montoro, H. Zhou, A. Kirchon, D. Fairen-Jimenez , Advanced Materials , 34, 27, 2201502 , 2022 , IF: 29.4 , 8/342 [Q1]
Tunable Electrical Conductivity of Flexible Metal–Organic Frameworks , S. Chong, S.M.J. Rogge, J. Kim , Chemistry of Materials , 34, 1, 254-265 , 2022 , IF: 8.6 , 63/342 [Q1]

2021

Perspectives on the influence of crystal size and morphology on the properties of porous framework materials , C. Hobday, S. Krause, S.M.J. Rogge, J.D. Evans, H. Bunzen , Frontiers in Chemistry , 9, 772059 , 2021 , IF: 5.545 , 59/179 [Q2]
Interfacial study of clathrates confined in reversed silica pores , P. M. Mileo, S.M.J. Rogge, M. Houlleberghs, E. Breynaert, J.A. Martens, V. Van Speybroeck , Journal of Materials Chemistry A , 9(38), 21835-21844 , 2021 , IF: 14.511 , 9/119 [Q1]
Hydrogen Clathrates: Next Generation Hydrogen Storage Materials , A. Gupta, G.V. Baron, P. Perreault, S. Lenaerts, R.-G. Ciocarlan, P. Cool, P. M. Mileo, S.M.J. Rogge, V. Van Speybroeck, G. Watson, P. Van der Voort, M. Houlleberghs, E. Breynaert, J.A. Martens, J.F.M. Denayer , Energy Storage Materials , 41, 69-107 , 2021 , IF: 20.831 , 15/345 [Q1]
Large-Scale Molecular Dynamics Simulations Reveal New Insights Into the Phase Transition Mechanisms in MIL-53(Al) , S. Vandenhaute, S.M.J. Rogge, V. Van Speybroeck , Frontiers in Chemistry , 9, 718920 , 2021 , IF: 5.545 , 59/179 [Q2]
Towards modeling spatiotemporal processes in metal–organic frameworks , V. Van Speybroeck, S. Vandenhaute, A.E.J. Hoffman, S.M.J. Rogge , Trends in Chemistry , 3 (8): 605-619 , 2021 , IF: 22.448 , 9/179 [Q1]
High-rate nanofluidic energy absorption in porous zeolitic frameworks , Y. Sun, S.M.J. Rogge, A. Lamaire, S. Vandenbrande, J. Wieme, C.R. Siviour, V. Van Speybroeck, J.-C. Tan , Nature Materials , 20 (7), 1015–1023 , 2021 , IF: 47.656 , 1/163 [Q1]
Chlorination of a Zeolitic-Imidazolate Framework Tunes Packing and van der Waals Interaction of Carbon Dioxide for Optimized Adsorptive Separation , L.H. Wee, S. Vandenbrande, S.M.J. Rogge, J. Wieme, K. Asselman, E. Jardim, J. Silvestre-Albero, J. Navarro, V. Van Speybroeck, J.A. Martens, C. Kirschhock , JACS (Journal of the American Chemical Society) , 143 (13), 4962-4968 , 2021 , IF: 16.383 , 16/179 [Q1]
Texture Formation in Polycrystalline Thin Films of All-Inorganic Lead Halide Perovskite , J.A. Steele, E. Solano, H. Jin, V. Prakasam, T. Braeckevelt, H. Yuan, Z. Lin, R. de Kloe, Q. Wang, S.M.J. Rogge, V. Van Speybroeck, D. Chernyshov, J. Hofkens, M. Roeffaers , Advanced Materials , 33 (13), 2007224 , 2021 , IF: 32.086 , 4/163 [Q1]
Quantifying the likelihood of structural models through a dynamically enhanced powder X‐ray diffraction protocol , S. Borgmans, S.M.J. Rogge, J. De Vos, C.V. Stevens, P. Van der Voort, V. Van Speybroeck , Angewandte Chemie int. Ed. , 60 (16), 8913-8922 , 2021 , IF: 16.823 , 15/179 [Q1]
The micromechanical model to computationally investigate cooperative and correlated phenomena in metal-organic frameworks , S.M.J. Rogge , Faraday Discussions , 225, 271-285 , 2021 , IF: 4.394 , 71/163 [Q2]

2020

Strongly Reducing (Diarylamino)benzene Based Covalent Organic Framework for Metal-Free Visible Light Photocatalytic H2O2 Generation , C. Krishnaraj, H. S. Jena, L. Bourda, A. Laemont, P. Pachfule, J. Roeser, C. V. Chandran, S. Borgmans, S.M.J. Rogge, K. Leus, C.V. Stevens, J.A. Martens, V. Van Speybroeck, E. Breynaert, A. Thomas, P. Van der Voort , JACS (Journal of the American Chemical Society) , 142 (47), 20107-20116 , 2020 , IF: 15.419 , 15/178 [Q1]
Charting the Metal-Dependent High-Pressure Stability of Bimetallic UiO-66 Materials , S.M.J. Rogge, P.G. Yot, J. Jacobsen, F. Muniz-Miranda, S. Vandenbrande, J. Gosch, V. Ortiz, I. Collings, S. Devautour-Vinot, G. Maurin, N. Stock, V. Van Speybroeck , ACS Materials Letters , 2 (4), 438-445 , 2020 , IF: 8.312 , 50/335 [Q1]

2019

Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals , S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , Nature Communications , 10, 4842 , 2019 , IF: 12.121 , 6/71 [Q1]
Pillared-layered metal-organic frameworks for mechanical energy storage applications , J. Wieme, S.M.J. Rogge, P.G. Yot, L. Vanduyfhuys, S.-K. Lee, J.-S. Chang, M. Waroquier, G. Maurin, V. Van Speybroeck , Journal of Materials Chemistry A , 7 (39), 22663-22674 , 2019 , IF: 11.301 , 8/112 [Q1]
Insight into the role of water on the methylation of hexamethylbenzene in H-SAPO-34 from first principle molecular dynamics simulations , S. Bailleul, S.M.J. Rogge, L. Vanduyfhuys, V. Van Speybroeck , ChemCatChem , 11 (16), 3993-4010 , 2019 , IF: 4.853 , 50/149 [Q2]
Thermal unequilibrium of strained black CsPbI3 thin films , J.A. Steele, H. Jin, I. Dovgaliuk, R.F. Berger, T. Braeckevelt, H. Yuan, C. Martin, E. Solano, K. Lejaeghere, S.M.J. Rogge, C. Notebaert, W. Vandezande, K.P.F. Janssen, B. Goderis, E. Debroye, Y.-K. Wang, Y. Dong, D. Ma, M. Saidaminov, H. Tan, Z. Lu, V. Dyadkin, D. Chernyshov, V. Van Speybroeck, E.H. Sargent, J. Hofkens, M. Roeffaers , Science , 365 (6454), 679-684 , 2019 , IF: 41.845 , 2/71 [Q1]
Structure–Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning , P.Z. Moghadam, S.M.J. Rogge, A. Li, C.-M. Chow, J. Wieme, N. Moharrami, M. Aragones-Anglada, G. Conduit, D.A. Gomez-Gualdron, V. Van Speybroeck, D. Fairen-Jimenez , Matter , 1 (1), 219-234 , 2019 , IF: 15.589 , 22/335 [Q1]
The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al) , A.E.J. Hoffman, J. Wieme, S.M.J. Rogge, L. Vanduyfhuys, V. Van Speybroeck , Zeitschrift für Kristallographie - Crystalline Materials , 234 (7-8), 529-545 , 2019 , IF: 1.408 , 17/26 [Q3]
Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo / Molecular Dynamics Schemes , S.M.J. Rogge, R. Goeminne, R. Demuynck, J.J. Gutiérrez-Sevillano, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, T. Verstraelen, V. Van Speybroeck , Advanced Theory and Simulations , 2 (4), 1800177 , 2019 , IF: 2.951 , 24/71 [Q2]
On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5 , A. Lamaire, J. Wieme, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , Journal of Chemical Physics , 150 (9), 094503 , 2019 , IF: 2.991 , 12/37 [Q2]

2018

Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks , R. Demuynck, J. Wieme, S.M.J. Rogge, K. Dedecker, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Journal of Chemical Theory and Computation , 14 (11), pp 5511–5526 , 2018 , IF: 5.313 , 6/36 [Q1]
The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks , S.M.J. Rogge, S. Caroes, R. Demuynck, M. Waroquier, V. Van Speybroeck, A. Ghysels , Journal of Chemical Theory and Computation , 14 (3), 1186-1197 , 2018 , IF: 5.313 , 6/36 [Q1]
Influence of a confined methanol solvent on the reactivity of active sites in UiO-66 , C. Caratelli, J. Hajek, S.M.J. Rogge, S. Vandenbrande, E.J. Meijer, M. Waroquier, V. Van Speybroeck , ChemPhysChem , 19 (4), 420-429 , 2018 , IF: 3.077 , 10/36 [Q2]
Thermodynamic insight into stimuli-responsive behavior of soft porous crystals , L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck , Nature Communications , 9, 1, 204 , 2018 , IF: 11.878 , 5/69 [Q1]
Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach , A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck , Journal of Physical Chemistry C , 122, 5, 2734-2746 , 2018 , IF: 4.309 , 60/293 [Q1]
Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal-Organic Frameworks , S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , Accounts of Chemical Research , 51 (1), 138-148 , 2018 , IF: 21.661 , 7/171 [Q1]

2017

Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations , R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, J. Wieme, M. Waroquier, V. Van Speybroeck , Journal of Chemical Theory and Computation (JCTC) , 13 (12), 5861-5873 , 2017 , IF: 5.399 , 5/36 [Q1]
Metal-organic and covalent organic frameworks as single-site catalysts , S.M.J. Rogge, A. Bavykina, J. Hajek, H. Garcia, A.I. Olivos-Suarez, A. Sepúlveda-Escribano, A. Vimont, G. Clet, P. Bazin, F. Kapteijn, M. Daturi, E.V. Ramos-Fernandez, F.X. Llabres i Xamena, V. Van Speybroeck, J. Gascon , Chemical Society Reviews , 46 (11), 3134-3184 , 2017 , IF: 40.182 , 2/171 [Q1]

2016

Acidity constant (pKa) calculation of large solvated dye molecules: evaluation of two advanced molecular dynamics methods , T. De Meyer, B. Ensing, S.M.J. Rogge, K. De Clerck, E.J. Meijer, V. Van Speybroeck , ChemPhysChem , 17 (21), 3447–3459 , 2016 , IF: 3.075 , 8/35 [Q1]
Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck , Chemistry of Materials , 28 (16), 5721-5732 , 2016 , IF: 9.466 , 15/275 [Q1]
Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations , J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , Journal of Physical Chemistry C , 120 (27), 14934-14947 , 2016 , IF: 4.536 , 43/275 [Q1]

2015

A comparison of barostats for the mechanical characterization of metal-organic frameworks , S.M.J. Rogge, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck , Journal of Chemical Theory and Computation (JCTC) , 11 (12), 5583-5597 , 2015 , IF: 5.301 , 5/35 [Q1]
Semi-Analytical mean-field model for predicting breathing in Metal-Organic Frameworks , L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, R. Demuynck, V. Van Speybroeck , Molecular Simulation , 41, 16-17, 1311-1328 , 2015 , IF: 1.678 , 99/144 [Q3]

Other Publications

B publications

2023

Operando Methods in Catalysis and Material Science , A.E.J. Hoffman, P. Cnudde, L. De Bruecker, S.M.J. Rogge, V. Van Speybroeck , Wiley-VCH , ISBN in press , 2023
Mechanical Behaviour of Metal-Organic Framework Materials , S.M.J. Rogge , The Royal Society of Chemistry , ISBN 9781839164088 , 2023

2017

A Theoretical Toolbox for a Better Catalytic Understanding , M. Waroquier, K. De Wispelaere, J. Hajek, S.M.J. Rogge, J. Van der Mynsbrugge, V. Van Speybroeck , Wiley-VCH , ISBN 978-3-527-339 , 2017

Dissertations

(D1) , Derivation and application of a reliable procedure to computationally model the mechanical stability of rigid and flexible metal-organic frameworks , S.M.J. Rogge , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. ir. Toon Verstraelen , 25/05/2018
(D2) , Derivation and implementation of equations of motion for isothermal and isobaric Molecular Dynamics simulations , S.M.J. Rogge , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. ir. Toon Verstraelen , 2014

Keynote / Plenary / Invited talks

2022 - 2024

Invited talk
Computationally understanding and designing functional materials for energy applications: From nanoscale to realistic mesoscale models , S.M.J. Rogge, V. Van Speybroeck , CChESMate 1st Meeting: Climate Change and Energy Solutions through Materials Science , Lille, France , Thu, 28/04/2022 to Fri, 29/04/2022
Invited talk
Harder, better, faster, stronger: Challenges and milestones in the computer-guided design of functional nanostructured materials , S.M.J. Rogge , SMMEG Seminar Series , Oxford, United Kingdom (virtual meeting) , Mon, 07/02/2022

2020

Invited talk
Ruling the free world - and other things computational chemistry can help you with , S.M.J. Rogge , JungChemikerForum Dortmund, Gesellschaft Deutscher Chemiker , online , Mon, 07/12/2020

2019

Invited talk
Unraveling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals , S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , FlexMOF Symposium 2019 , Dresden, Germany , Tue, 03/12/2019 to Thu, 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 , S.M.J. Rogge, R. Demuynck, A. De Vos, K. Hendrickx, K. Lejaeghere, G. Maurin, S. Vandenbrande, S. Vandenhaute, P. Van der Voort, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, J. Wieme, V. Van Speybroeck , CECAM workshop: Multi-scale modelling of flexible and disordered porous materials , Paris, France , Mon, 11/06/2018 to Wed, 13/06/2018

2016

Invited talk
Orthogonal band gap engineering of UiO-66 frameworks through active control of defects , K. Lejaeghere, A. De Vos, K. Hendrickx, S.M.J. Rogge, P. Van der Voort, V. Van Speybroeck , EMN Meeting 2016 on Active Matter , Las Vegas, NV, USA , Mon, 10/10/2016 to Fri, 14/10/2016

2015

Keynote
Understanding The Flexibility In Metal-Organic Frameworks From molecular To Thermodynamic Insights , L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, A. Ghysels, T. Verstraelen, M. Waroquier, V. Van Speybroeck , CHITEL2015 , Torino, Italy , Sun, 26/07/2015 to Fri, 31/07/2015

Talks

2022 - 2024

Computational material design to enable materials-based solutions for a sustainable future , S.M.J. Rogge , Research talk, Queen Mary University of London , London, United Kingdom , Thu, 27/04/2023
Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks , S. Borgmans, S.M.J. Rogge, J. De Vos, P. Van der Voort, V. Van Speybroeck , MOF2022 , Dresden, Germany , 220 , Sun, 04/09/2022 to Wed, 07/09/2022
Instilling flexibility in rigid MOFs through strain engineering: A case study on crumple zones to relieve stress in UiO-66 , S.M.J. Rogge, S. Borgmans, V. Van Speybroeck , MOF2022 , Dresden, Germany , Sun, 04/09/2022 to Wed, 07/09/2022
Instilling flexibility in rigid MOFs through strain engineering: A case study on crumple zones to relieve stress in UiO-66 , S.M.J. Rogge, S. Borgmans, V. Van Speybroeck , MOF2022 , Dresden, Germany , Sun, 04/09/2022 to Wed, 07/09/2022
Accurately determining the transition temperature of metal halide perovskites via RPA calculations and phase-transferable machine learning potentials , T. Braeckevelt, R. Goeminne, S. Vandenhaute, S. Borgmans, T. Verstraelen, J.A. Steele, M. Roeffaers, J. Hofkens, S.M.J. Rogge, V. Van Speybroeck , DFT2022 , Brussels, Belgium , Mon, 29/08/2022 to Fri, 02/09/2022

2021

Unraveling surface interactions between clathrates and hydrophobic surfaces , P. M. Mileo, S.M.J. Rogge, V. Van Speybroeck , EUROMAT2021 , Online , Fri, 17/09/2021
Harder, better, faster, stronger: Designing hydrophobic cage-type materials as efficient high-rate shock absorbers , S.M.J. Rogge, Y. Sun, A. Lamaire, S. Vandenbrande, J. Wieme, C.R. Siviour, J.-C. Tan, V. Van Speybroeck , EuroMOF2021 , Online , Wed, 15/09/2021
Quantifying the likelihood of structural models through a dynamically enhanced powder X-ray diffraction protocol , S. Borgmans, S.M.J. Rogge, J. De Vos, C.V. Stevens, P. Van der Voort, V. Van Speybroeck , EURMOF2021-YIS , Online , Fri, 10/09/2021

2020

The micromechanical model to computationally investigate cooperative and correlated phenomena in metal-organic frameworks , S.M.J. Rogge , Faraday Discussion on Cooperative Phenomena in Framework Materials , online , Thu, 15/10/2020

2019

Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , S.M.J. Rogge, R. Demuynck, G. Maurin, S. Vandenbrande, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, J. Wieme, V. Van Speybroeck , Hybrid Materials Group , Cambridge, United Kingdom , Wed, 21/08/2019
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , S.M.J. Rogge, R. Demuynck, G. Maurin, S. Vandenbrande, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, J. Wieme, V. Van Speybroeck , The Grey Group , Cambridge, United Kingdom , Tue, 20/08/2019
Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals , S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , MMC , Oxford, United Kingdom , Tue, 06/08/2019
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , S.M.J. Rogge, R. Demuynck, G. Maurin, S. Vandenbrande, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, J. Wieme, V. Van Speybroeck , The Goodwin Group , Oxford, United Kingdom , Mon, 22/07/2019
Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals , S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , UK Porous Materials Conference , Cardiff, United Kingdom , Mon, 01/07/2019 to Tue, 02/07/2019
ZIF-8 as a high-impact shock absorber? Unraveling the anomalous high-rate water intrusion in ZIF-8 by simulation and experiment , S.M.J. Rogge, Y. Sun, A. Lamaire, S. Vandenbrande, J. Wieme, J.-C. Tan, V. Van Speybroeck , MMC , Oxford, United Kingdom , Tue, 18/06/2019
Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential , S.M.J. Rogge, J. Wieme, R. Demuynck, S. Vandenhaute, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, V. Van Speybroeck , MMC , Oxford, United Kingdom , Tue, 04/06/2019

2018

Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential , S.M.J. Rogge, J. Wieme, R. Demuynck, S. Vandenhaute, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, V. Van Speybroeck , MOF2018 , Auckland, New Zealand , Sun, 09/12/2018 to Thu, 13/12/2018
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks , J. Wieme, K. Lejaeghere, L. Vanduyfhuys, R. Demuynck, S.M.J. Rogge, S. Vandenbrande, M. Waroquier, V. Van Speybroeck , MOF2018 , Auckland, New Zealand , Sun, 09/12/2018 to Thu, 13/12/2018
Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks , J. Wieme, C. Caratelli, R. Demuynck, A. De Vos, J. Hajek, A.E.J. Hoffman, A. Lamaire, K. Lejaeghere, S.M.J. Rogge, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Congrès français des MOFs , Paris, France , Wed, 16/05/2018 to Thu, 17/05/2018
A full computational characterization of the impact of defects on the mechanical stability and gas separation ability of MOFs , S.M.J. Rogge, J. Wieme, R. Demuynck, L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, M. Waroquier, G. Maurin, V. Van Speybroeck , docMOF Symposium , Raitenhaslach, Germany , Mon, 30/04/2018 to Wed, 02/05/2018
Modelling phase transitions in temperature-responsive flexible metal-organic frameworks: the delicate balance between dispersion and entropy , K. Lejaeghere, J. Wieme, R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, M. Waroquier, G. Kresse, V. Van Speybroeck , From Electrons to Phase Transitions , Vienna, Austria , Wed, 04/04/2018 to Fri, 06/04/2018

2017

Thermodynamic Insight into Stimuli-Responsive Behavior of Soft Porous Crystals , L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck , EuroMOF 2017 , Delft, The Netherlands , Tue, 31/10/2017
A thermodynamic approach to accurately determine the flexibility and loss of crystallinity in metal-organic frameworks , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck , EUROMAT 2017 , Thessaloníki, Greece , Thu, 21/09/2017
A thermodynamic characterization of mechanical, thermal and adsorption properties of flexible metal-organic frameworks , L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, M. Waroquier, V. Van Speybroeck , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations , J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
Thermodynamic approach to accurately determine pressure profiles for metal-organic frameworks to assess their flexibility and loss of crystallinity , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck , Thermodynamics 2017 , Edinburgh, UK , Wed, 06/09/2017
Exploring the mechanical and thermal properties of MOFs via force field molecular dynamics , J. Wieme, S.M.J. Rogge, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Research stay @ COSMO-EPFL , Lausanne, Switzerland , Tue, 07/02/2017

2016

Insights in the Behaviour of MOFs through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis , L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, J. Wieme, A. Ghysels, T. Verstraelen, G. Maurin, R. Schmid, M. Waroquier, V. Van Speybroeck , DAMP , Montpellier, France , Thu, 17/11/2016
Advanced molecular dynamics simulations to construct free energy profiles of complex transformations in nanoporous materials , R. Demuynck, L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, V. Van Speybroeck , From molecular trajectories to reaction coordinates, Lorentz Center , Leiden, the Netherlands , Mon, 29/08/2016 to Fri, 02/09/2016
Unraveling the mechanical behaviour of MOFs: A thermodynamic exploration , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck , DAMP , Montpellier, France , Mon, 18/07/2016
Orthogonal band gap engineering in Zr based MOFs , A. De Vos, K. Hendrickx, S.M.J. Rogge, K. Lejaeghere, V. Van Speybroeck , IAP-WP2 meeting , Zwijnaarde, Belgium , Fri, 17/06/2016
Metal-organic frameworks under pressure: A thermodynamic exploration , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck , MolSim 2016: Understanding Molecular Simulations , Amsterdam, The Netherlands , Fri, 08/01/2016

2015

Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights , L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, A. Ghysels, T. Verstraelen, M. Waroquier, V. Van Speybroeck , EUROMAT2015 , Warsaw, Poland , Sun, 20/09/2015 to Thu, 24/09/2015
Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights , L. Vanduyfhuys, T. Verstraelen, A. Ghysels, S. Vandenbrande, S.M.J. Rogge, R. Demuynck, R. Schmid, M. Waroquier, V. Van Speybroeck , IAP PL3 meeting , Mons, Belgium , Thu, 05/02/2015

Posters

2022 - 2023

Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks , S. Borgmans, S.M.J. Rogge, J. De Vos, V. Van Speybroeck , WATOC 2020 , Vancouver, Canada , Sun, 03/07/2022 to Fri, 08/07/2022
Instilling flexibility in rigid MOFs through strain field engineering: A case study on crumple zones to relieve stress in UiO-66 , S.M.J. Rogge, S. Borgmans, V. Van Speybroeck , Molecular Simulation 2022: Present, Past and Future , Erice, Italy , Sat, 25/06/2022 to Wed, 29/06/2022

2021

Quantifying the likelihood of structural models through a dynamically enhanced powder X-ray diffraction protocol , S. Borgmans, S.M.J. Rogge, J. De Vos, C.V. Stevens, P. Van der Voort, V. Van Speybroeck , EUROMOF2021 , Online , Mon, 13/09/2021 to Wed, 15/09/2021
Rationalizing the structural organisation of nanoconfined water by tuning the pore architecture of metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, V. Van Speybroeck , EUROMOF2021 , Krakow (online) , Mon, 13/09/2021 to Wed, 15/09/2021
Tuning terahertz vibrations to control flexibility in soft porous crystals , A.E.J. Hoffman, J. Wieme, I. Senkovska, A. Krylov, S.M.J. Rogge, S. Kaskel, V. Van Speybroeck , EuroMOF2021 , Krakow, Poland (online) , Mon, 13/09/2021 to Wed, 15/09/2021

2020

Quantifying the likelihood of structural models through a dynamically enhanced powder X-ray diffraction protocol , S. Borgmans, S.M.J. Rogge, V. Van Speybroeck , Faraday Discussions , Online , Tue, 13/10/2020 to Fri, 16/10/2020
Stabilizing the perovskite phase of cesium lead iodide thin films via interfacial strains , T. Braeckevelt, J.A. Steele, K. Lejaeghere, S.M.J. Rogge, M. Roeffaers, J. Hofkens, V. Van Speybroeck , MolSim-2020: Understanding Molecular Simulation , Amsterdam, The Netherlands , Mon, 06/01/2020 to Fri, 17/01/2020
Construction of a Ready-To-Use Database to Enable Accurate High-Throughput Screenings of Covalent Organic Frameworks , J. De Vos, S. Borgmans, S.M.J. Rogge, R. Demuynck, P. Van der Voort, V. Van Speybroeck , MolSim 2020 , Amsterdam, The Netherlands , Mon, 06/01/2020 to Fri, 17/01/2020

2019

Modifying the terahertz vibrations in MIL-53-type materials: The impact of building block substitution on the flexibility , A.E.J. Hoffman, J. Wieme, S.M.J. Rogge, L. Vanduyfhuys, V. Van Speybroeck , FlexMOF Symposium 2019 , Dresden, Germany , Tue, 03/12/2019 to Thu, 05/12/2019
Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft-Porous Crystals , S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , EUROMOF 2019 , Paris, France , Mon, 28/10/2019
Structural organisation of water in zirconium-based metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, V. Van Speybroeck , EUROMOF 2019 , Paris, France , Mon, 28/10/2019
Modifying the terahertz vibrations in MIL-53-type materials: The impact of building block substitution on the flexibility , A.E.J. Hoffman, J. Wieme, S.M.J. Rogge, L. Vanduyfhuys, V. Van Speybroeck , EuroMOF2019 , Paris, France , Sun, 27/10/2019 to Wed, 30/10/2019
Manipulation of interlayer interactions in 2D covalent organic frameworks towards increased crystallinity , S. Borgmans, S.M.J. Rogge, L. Vanduyfhuys, R. Demuynck, V. Van Speybroeck , EUROMOF2019 , Paris, France , Sun, 27/10/2019 to Wed, 30/10/2019
Stabilizing the perovskite phase of cesium lead iodide thin films via interfacial strains , T. Braeckevelt, J.A. Steele, K. Lejaeghere, S.M.J. Rogge, M. Roeffaers, J. Hofkens, V. Van Speybroeck , 5th International Conference on Perovskite Solar Cells and Optoelectronics (PSCO19) , Lausanne, Switzerland , Mon, 30/09/2019 to Wed, 02/10/2019
Stabilizing the perovskite phase of cesium lead iodide thin films via interfacial strains , T. Braeckevelt, J.A. Steele, K. Lejaeghere, S.M.J. Rogge, M. Roeffaers, J. Hofkens, V. Van Speybroeck , ICAMM conference , Rennes, France , Mon, 01/07/2019 to Wed, 03/07/2019
Systematically identifying the collective variables describing phase transformations in flexible materials , K. Dedecker, R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , ML4MS , Helsinki, Finland , Mon, 06/05/2019 to Fri, 10/05/2019
Structural organisation of water in zirconium-based metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, V. Van Speybroeck , MOFSIM2019 , Ghent, Belgium , Thu, 11/04/2019
Elucidating the dynamics of the intricate stacking behaviour in 2D covalent organic frameworks at finite temperatures using MD simulations , S. Borgmans, S.M.J. Rogge, L. Vanduyfhuys, J. Wieme, R. Demuynck, C. Stevens, P. Van der Voort, V. Van Speybroeck , MOFSIM 2019 , Ghent, Belgium , Thu, 11/04/2019
Systematically identifying the collective variables describing phase transformations in flexible materials , K. Dedecker, R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , MOFSIM , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Understanding the breathing behavior of the flexible metal-organic framework MIL-53(Al) using computational vibrational spectroscopy , A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck , MOFSIM2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Construction of a Ready-to-Use Database to Enable Accurate High-Throughput Screenings of Covalent Organic Frameworks , J. De Vos, S. Borgmans, S.M.J. Rogge, R. Demuynck, P. Van der Voort, V. Van Speybroeck , MOFSIM2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Nuclear quantum effects in metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck , MOFSIM2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Unraveling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals , S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , MOFSIM2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Elucidating the dynamics of the intricate stacking behaviour in 2D covalent organic frameworks at finite temperatures using MD simulations , S. Borgmans, S.M.J. Rogge, L. Vanduyfhuys, J. Wieme, R. Demuynck, C. Stevens, P. Van der Voort, V. Van Speybroeck , MOLSIM2019 , Amsterdam, The Netherlands , Thu, 10/01/2019
Systematically identifying the collective variables describing phase transformations in flexible materials , K. Dedecker, R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , MOLSIM2019 , Amsterdam, Netherlands , Mon, 07/01/2019 to Fri, 18/01/2019

2018

Understanding the breathing behavior of the flexible metal-organic framework MIL-53(Al) using computational vibrational spectroscopy , A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck , Computational spectroscopy: bridging theory and experiment , Como, Italy , Sun, 09/09/2018 to Fri, 14/09/2018
Nuclear quantum effects in metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck , Ab initio Modeling in Solid State Chemistry , Torino, Italy , Wed, 05/09/2018
Understanding the breathing behavior of the flexible metal-organic framework MIL-53(Al) using computational vibrational spectroscopy , A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck , Ab initio modeling in solid state chemistry , Torino, Italy , Sun, 02/09/2018 to Fri, 07/09/2018
Nuclear quantum effects in metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck , Path Integral Quantum Mechanics: From the Basics to the Latest Developments , Lausanne, Switzerland , Wed, 27/06/2018
Nuclear quantum effects in metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck , Solvay New Horizons Lectures in Chemistry , Zwijnaarde, Belgium , Fri, 01/06/2018
Influence of a confined methanol solvent on the reactivity of active sites in UiO-66 , C. Caratelli, J. Hajek, S.M.J. Rogge, S. Vandenbrande, E.J. Meijer, M. Waroquier, V. Van Speybroeck , NCCC XIX , Noordwijkerhout,The Netherlands , Mon, 05/03/2018 to Wed, 07/03/2018
Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach , A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, S.M.J. Rogge, J. Wieme, P. Van der Voort, H. Vrielinck, V. Van Speybroeck , MolSim 2018 , Amsterdam, The Netherlands , Thu, 11/01/2018
On the importance of NQEs in modelling the structural properties and thermal expansion of MOF-5 , A. Lamaire, J. Wieme, S.M.J. Rogge, V. Van Speybroeck , MolSim 2018 , Amsterdam, The Netherlands , Thu, 11/01/2018

2017

Assessing the flexibility and loss of crystallinity in metal-organic frameworks from a thermodynamic point of view , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck , EUROMOF 2017 , Delft, The Netherlands , Mon, 30/10/2017
On the importance of nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5 , A. Lamaire, J. Wieme, S.M.J. Rogge, V. Van Speybroeck , EUROMOF 2017 , Delft, The Netherlands , Mon, 30/10/2017
Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach , A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck , EUROMOF 2017 , Delft, The Netherlands , Mon, 30/10/2017
Benchmarking free energy methods for breathing in Metal-Organic Frameworks , R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck , MARVEL School on Variationally Enhanced Sampling 2017 , Lugano, Switzerland , Tue, 14/02/2017 to Fri, 17/02/2017
The importance of unit cell fluctuations for free energy profiles of flexible crystals , S. Caroes, S.M.J. Rogge, R. Demuynck, L. Vanduyfhuys, V. Van Speybroeck, A. Ghysels , MolSim 2017 , Amsterdam The Netherlands , Mon, 09/01/2017 to Fri, 20/01/2017

2016

Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations , J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds , Long Beach, CA, USA , Mon, 12/09/2016
A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck , MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds , Long Beach, CA, USA , Mon, 12/09/2016
Benchmarking free energy methods for breathing in Metal-Organic Frameworks , R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck , MOF2016 , Long Beach, CA, USA , Sun, 11/09/2016 to Thu, 15/09/2016
A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck , Theory and Applications of Computational Chemistry 2016 , Seattle, WA, USA , Wed, 31/08/2016
Investigating the heat capacity of metal-organic frameworks via path integral molecular dynamics simulations , J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, S. Vandenbrande, V. Van Speybroeck , CECAM/Psi-k school on Path Integral Quantum Mechanics: Theory, Simulation and Application , Lausanne, Switzerland , Mon, 13/06/2016 to Fri, 17/06/2016
Advanced molecular simulations to accurately characterize metal-organic frameworks , J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, V. Van Speybroeck , MolSim , Amsterdam, Netherlands , Mon, 04/01/2016 to Fri, 15/01/2016

2015

Advanced molecular simulations to accurately characterize metal-organic frameworks , J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Benchmarking free energy methods for breathing in Metal-Organic Frameworks , R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Benchmarking free energy methods for breathing in Metal-Organic Frameworks , R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck , Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials , Berlin, Germany , Mon, 13/07/2015 to Thu, 23/07/2015
A comparison of barostats for the mechanical characterisation of MOFs , S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, G. Maurin, V. Van Speybroeck , Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials , Berlin, Germany , Mon, 13/07/2015 to Thu, 23/07/2015
Advanced molecular simulations to accurately characterize metal-organic frameworks , J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, V. Van Speybroeck , Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials , Berlin, Germany , Mon, 13/07/2015 to Thu, 23/07/2015
Modeling breathing of Mil-53: from force fields to thermodynamic insights , L. Vanduyfhuys, T. Verstraelen, A. Ghysels, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, R. Schmid, G. Maurin, M. Waroquier, V. Van Speybroeck , Flexibility and disorder in Metal-Organic Frameworks , Paris, France , Wed, 03/06/2015 to Fri, 05/06/2015
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks , S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, G. Maurin, V. Van Speybroeck , MolSim 2015: Understanding Molecular Simulations , Amsterdam, The Netherlands , Mon, 05/01/2015 to Fri, 16/01/2015

2014

On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks , S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, G. Maurin, V. Van Speybroeck , International Symposium on Extended Molecular Dynamics and Enhanced Sampling: Nose Dynamics 30 Years (NOSE30) , Tokyo, Japan , Mon, 10/11/2014 to Tue, 11/11/2014
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks , S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, G. Maurin, V. Van Speybroeck , Workshop on Force Fields: From Atoms to Materials , Jülich, Germany , Mon, 03/11/2014 to Wed, 05/11/2014

Funding