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Results: 72
Number of items: 72
  • Open Access
    Zhang, W., Innocenti, G., Oulego, P., Gitis, V., Wu, H., Ensing, B., Cavani, F., Rothenberg, G., & Shiju, N. R. (2018). Highly Selective Oxidation of Ethyl Lactate to Ethyl Pyruvate Catalyzed by Mesoporous Vanadia-Titania. ACS Catalysis, 8(3), 2365-2374. https://doi.org/10.1021/acscatal.7b03843
  • Open Access
    Pérez de Alba Ortíz, A., Tiwari, A., Puthenkalathil, R. C., & Ensing, B. (2018). Advances in enhanced sampling along adaptive paths of collective variables. Journal of Chemical Physics, 149(7), Article 072320. https://doi.org/10.1063/1.5027392
  • Open Access
    Liu, L., Lukose, B., & Ensing, B. (2017). Hydrogen Activation by Frustrated Lewis Pairs Revisited by Metadynamics Simulations. The Journal of Physical Chemistry. C, 121(4), 2046-2051. https://doi.org/10.1021/acs.jpcc.6b09991
  • Open Access
    van den Ende, J. A., Ensing, B., & Cuppen, H. M. (2016). Energy barriers and mechanisms in solid-solid polymorphic transitions exhibiting cooperative motion. CrystEngComm, 18(23), 4420-4430. https://doi.org/10.1039/c5ce02550h
  • Open Access
    De Wispelaere, K., Wondergem, C. S., Ensing, B., Hemelsoet, K., Meijer, E. J., Weckhuysen, B. M., van Van Speybroeck, V., & Ruiz-Martı́nez, J. (2016). Insight into the Effect of Water on the Methanol-to-Olefins Conversion in H-SAPO-34 from Molecular Simulations and in Situ Microspectroscopy. ACS Catalysis, 6(3), 1991-2002. https://doi.org/10.1021/acscatal.5b02139
  • Open Access
    De Meyer, T., Ensing, B., Rogge, S. M. J., De Clerck, K., Meijer, E. J., & Van Speybroeck, V. (2016). Acidity Constant (pKa) Calculation of Large Solvated Dye Molecules: Evaluation of Two Advanced Molecular Dynamics Methods. ChemPhysChem, 17(21), 3447-3459. https://doi.org/10.1002/cphc.201600734
  • Open Access
    Tiwari, A., & Ensing, B. (2016). Reactive trajectories of the Ru2+/3+ self-exchange reaction and the connection to Marcus' theory. Faraday Discussions, 195, 291-310. https://doi.org/10.1039/c6fd00132g
  • Open Access
    Homsi Brandeburgo, W., Thijmen van der Post, S., Meijer, E. J., & Ensing, B. (2015). On the slowdown mechanism of water dynamics around small amphiphiles. Physical Chemistry Chemical Physics, 17(38), 24968-24977. https://doi.org/10.1039/c5cp03486h
  • Open Access
    van den Ende, J. A., Smets, M. M. H., de Jong, D. T., Brugman, S. J. T., Ensing, B., Tinnemans, P. T., Meekes, H., & Cuppen, H. M. (2015). Do solid-to-solid polymorphic transitions in DL-norleucine proceed through nucleation? Faraday Discussions, 179, 421-436. https://doi.org/10.1039/c4fd00214h
  • Open Access
    De Wispelaere, K., Ensing, B., Ghysels, A., Meijer, E. J., & van Van Speybroeck, V. (2015). Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics. Chemistry - A European Journal, 21(26), 9385-9396. https://doi.org/10.1002/chem.201500473
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