Sharma, S., Rigutto, M. S., Zuidema, E., Agarwal, U., Baur, R., Dubbeldam, D., & Vlugt, T. J. H. (2024). Understanding shape selectivity effects of hydroisomerization using a reaction equilibrium model. Journal of Chemical Physics, 160(21), Article 214708. https://doi.org/10.1063/5.0209210

Paesani, M., & Ilie, I. M. (2024). Metaparticles: Computationally engineered nanomaterials with tunable and responsive properties. Journal of Chemical Physics, 161(24), Article 244905. https://doi.org/10.1063/5.0232274

Straznicky, J. I., Iedema, P. D., Remerie, K., & McAuley, K. B. (2024). A Deterministic Model to Predict Tacticity Changes During Controlled Degradation of Polypropylene. Chemical Engineering Science, 293, Article 120064. https://doi.org/10.1016/j.ces.2024.120064

Zhou, J., Assenza, S., Tatli, M., Tian, J., Ilie, I. M., Starostin, E. L., Caflisch, A., Knowles, T. P. J., Dietler, G., Ruggeri, F. S., Stahlberg, H., Sekatskii, S. K., & Mezzenga, R. (2024). Hierarchical Protofilament Intertwining Rules the Formation of Mixed-Curvature Amyloid Polymorphs. Advanced Science, 11(32), Article 2402740. https://doi.org/10.1002/advs.202402740

Keller, B. G., & Bolhuis, P. G. (2024). Dynamical Reweighting for Biased Rare Event Simulations. Annual Review of Physical Chemistry, 75, 137-162. https://doi.org/10.1146/annurev-physchem-083122-124538

Wasik, D. O., Vicent-Luna, J. M., Luna-Triguero, A., Dubbeldam, D., Vlugt, T. J. H., & Calero, S. (2024). The impact of metal centers in the M-MOF-74 series on carbon dioxide and hydrogen separation. Separation and Purification Technology, 339, Article 126539. https://doi.org/10.1016/j.seppur.2024.126539

Zhang, Y., Liu, X., van Duin, A. C. T., Lu, X., & Meijer, E. J. (2024). Development and validation of a general-purpose ReaxFF reactive force field for earth material modeling. Journal of Chemical Physics, 160(9), Article 094103. https://doi.org/10.1063/5.0194486

Li, Z., Shi, K., Dubbeldam, D., Dewing, M., Knight, C., Vazquez-Mayagoitia, A., & Snurr, R. Q. (2024). Efficient Implementation of Monte Carlo Algorithms on Graphical Processing Units for Simulation of Adsorption in Porous Materials. Journal of Chemical Theory and Computation, 20(23), 10649-10666. https://doi.org/10.1021/acs.jctc.4c01058

Jonas, H. J., Schall, P., & Bolhuis, P. G. (2024). Activity affects the stability, deformation and breakage dynamics of colloidal architectures. Soft Matter, 20(9), 2162-2177. https://doi.org/10.1039/d3sm01255g

Ghasemlou, S., & Cuppen, H. M. (2024). Mechanism of Phase Transition in dl-Methionine: Determining Cooperative and Molecule-by-Molecule Transformations. ACS Omega, 9(3), 3229–3239. https://doi.org/10.1021/acsomega.3c04846