Burtch, N. C., Walton, I. M., Hungerford, J. T., Morelock, C. R., Jiao, Y., Heinen, J., Chen, Y.-S., Yakovenko, A. A., Xu, W., Dubbeldam, D., & Walton, K. S. (2020). In situ visualization of loading-dependent water effects in a stable metal–organic framework. Nature Chemistry, 12(2), 186–192. https://doi.org/10.1038/s41557-019-0374-y

Schamboeck, V., Kryven, I., & Iedema, P. D. (2020). Effect of volume growth on the percolation threshold in random directed acyclic graphs with a given degree distribution. Physical Review E, 101(1), Article 012303. https://doi.org/10.1103/PhysRevE.101.012303

Govindarajan, N., Sinha, V., Trincado, M., Gruetzmacher, H., Meijer, E. J., & de Bruin, B. (2020). An In-Depth Mechanistic Study of Ru-Catalysed Aqueous Methanol Dehydrogenation and Prospects for Future Catalyst Design. ChemCatChem, 12(9), 2610-2621. https://doi.org/10.1002/CCTC.202000057

Krishna, R., & van Baten, J. M. (2020). Water/Alcohol Mixture Adsorption in Hydrophobic Materials: Enhanced Water Ingress Caused by Hydrogen Bonding. ACS Omega, 5(43), 28393-28402. https://doi.org/10.1021/acsomega.0c04491

Stieffenhofer, M., Wand, M., & Bereau, T. (2020). Adversarial reverse mapping of equilibrated condensed-phase molecular structures. Machine Learning: Science and Technology, 1(4), Article 045014. https://doi.org/10.1088/2632-2153/abb6d4

Krishna, R., & Van Baten, J. M. (2020). Using Molecular Simulations to Unravel the Benefits of Characterizing Mixture Permeation in Microporous Membranes in Terms of the Spreading Pressure. ACS Omega, 5(50), 32769–32780. https://doi.org/10.1021/acsomega.0c05269

Varolgünes, Y. B., Bereau, T., & Rudzinski, J. F. (2020). Interpretable embeddings from molecular simulations using Gaussian mixture variational autoencoders. Machine Learning: Science and Technology, 1(1), Article 015012. https://doi.org/10.1088/2632-2153/ab80b7

Caro-Ortiz, S., Zuidema, E., Dekker, D., Rigutto, M., Dubbeldam, D., & Vlugt, T. J. H. (2020). Adsorption of Aromatics in MFI-Type Zeolites: Experiments and Framework Flexibility in Monte Carlo Simulations. Journal of Physical Chemistry C, 124(39), 21782-21797. https://doi.org/10.1021/acs.jpcc.0c06096

Krishna, R., & van Baten, J. M. (2020). Elucidation of Selectivity Reversals for Binary Mixture Adsorption in Microporous Adsorbents. ACS Omega, 5(15), 9031-9040. https://doi.org/10.1021/acsomega.0c01051

Rahbari, A., Hens, R., Moultos, O. A., Dubbeldam, D., & Vlugt, T. J. H. (2020). Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling. Journal of Chemical Theory and Computation, 16(3), 1757-1767. https://doi.org/10.1021/acs.jctc.9b01097