Bolhuis, P. G., Brotzakis, Z. F., & Vendruscolo, M. (2021). A maximum caliber approach for continuum path ensembles. The European Physical Journal B. Condensed Matter Physics, 94(9), Article 188. https://doi.org/10.1140/epjb/s10051-021-00154-3

Wolzak, L. A., Hermans, J. J., de Vries, F., van den Berg, K. J., Reek, J. N. H., Tromp, M., & Korstanje, T. J. (2021). Mechanistic elucidation of monoalkyltin(iv)-catalyzed esterification. Catalysis Science & Technology, 11(10), 3326-3332. https://doi.org/10.1039/d1cy00184a

Hooft, F., Pérez de Alba Ortíz, A., & Ensing, B. (2021). Discovering Collective Variables of Molecular Transitions via Genetic Algorithms and Neural Networks. Journal of Chemical Theory and Computation, 17(4), 2294-2306. https://doi.org/10.1021/acs.jctc.0c00981

Frassek, M., Arjun, A., & Bolhuis, P. G. (2021). An extended autoencoder model for reaction coordinate discovery in rare event molecular dynamics datasets. Journal of Chemical Physics, 155(6), Article 064103. https://doi.org/10.1063/5.0058639

Bolhuis, P. G., & Swenson, D. W. H. (2021). Transition Path Sampling as Markov Chain Monte Carlo of Trajectories: Recent Algorithms, Software, Applications, and Future Outlook. Advanced Theory and Simulations, 4(4), Article 2000237. https://doi.org/10.1002/adts.202000237

Bause, M., & Bereau, T. (2021). Reweighting non-equilibrium steady-state dynamics along collective variables. Journal of Chemical Physics, 154(13), Article 134105. https://doi.org/10.1063/5.0042972

dePolo, G., Walton, M., Keune, K., & Shull, K. R. (2021). After the paint has dried: a review of testing techniques for studying the mechanical properties of artists' paint. Heritage Science, 9, Article 68. https://doi.org/10.1186/s40494-021-00529-w

Girard, M., & Bereau, T. (2021). Computer simulations of lipid regulation by molecular semigrand canonical ensembles. Biophysical Journal, 120(12), 2370-2373. https://doi.org/10.1016/j.bpj.2021.04.025

Brotzakis, Z. F., Vendruscolo, M., & Bolhuis, P. G. (2021). A method of incorporating rate constants as kinetic constraints in molecular dynamics simulations. Proceedings of the National Academy of Sciences of the United States of America, 118(2), Article e2012423118. https://doi.org/10.1073/pnas.2012423118

Iedema, P. D., Remerie, K., Seegers, D., & McAuley, K. B. (2021). Tacticity Changes during Controlled Degradation of Polypropylene. Macromolecules, 54(19), 8921-8935. https://doi.org/10.1021/acs.macromol.1c01383