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Results: 72
Number of items: 72
  • Open Access
    Dijkman, J., Dijkstra, M., van Roij, R., Welling, M., van de Meent, J.-W., & Ensing, B. (2025). Learning Neural Free-Energy Functionals with Pair-Correlation Matching. Physical Review Letters, 134(5), Article 056103. https://doi.org/10.1103/PhysRevLett.134.056103
  • Open Access
    van Henten, G. B., Boelrijk, J., Kattenberg, C., Bos, T. S., Ensing, B., Forré, P., & Pirok, B. W. J. (2025). Comparison of optimization algorithms for automated method development of gradient profiles. Journal of Chromatography A, 1742, Article 465626. https://doi.org/10.1016/j.chroma.2024.465626
  • Open Access
    Pérez de Alba Ortíz, A., & Ensing, B. (2025). Simultaneous sampling of multiple transition channels using adaptive paths of collective variables. Journal of Chemical Physics, 163(14), Article 144104. https://doi.org/10.1063/5.0288060
  • Open Access
    Boelrijk, J., Molenaar, S. R. A., Bos, T. S., Dahlseid, T. A., Ensing, B., Stoll, D. R., Forré, P., & Pirok, B. W. J. (2024). Enhancing LC×LC separations through multi-task Bayesian optimization. Journal of Chromatography A, 1726, Article 464941. https://doi.org/10.1016/j.chroma.2024.464941
  • Open Access
    Kılıç, M., & Ensing, B. (2024). Redox Properties of Flavin in BLUF and LOV Photoreceptor Proteins from Hybrid QM/MM Molecular Dynamics Simulation. Journal of Physical Chemistry B, 128(13), 3069-3080. https://doi.org/10.1021/acs.jpcb.3c06245
  • Open Access
    Boelrijk, J. H. M. (2024). Bayesian optimization for liquid chromatography separations. [Thesis, fully internal, Universiteit van Amsterdam].
  • Open Access
    Ghasemlou, S., Ensing, B., & Cuppen, H. M. (2023). Simulation of solid-state phase transition in dl-methionine. CrystEngComm, 25(25), 3618-3627. https://doi.org/10.1039/d3ce00227f
  • Open Access
    Boelrijk, J., van Herwerden, D., Ensing, B., Forré, P., & Samanipour, S. (2023). Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data. Journal of Cheminformatics, 15(1), Article 28. https://doi.org/10.1186/s13321-023-00699-8
  • Open Access
    Boelrijk, J., Ensing, B., Forré, P., & Pirok, B. W. J. (2023). Closed-loop automatic gradient design for liquid chromatography using Bayesian optimization. Analytica Chimica Acta, 1242, Article 340789. https://doi.org/10.1016/j.aca.2023.340789
  • Open Access
    Pérez de Alba Ortíz, A., Vreede, J., & Ensing, B. (2022). Sequence dependence of transient Hoogsteen base pairing in DNA. PLoS Computational Biology, 18(5), Article e1010113. https://doi.org/10.1371/journal.pcbi.1010113
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