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Results: 72
Number of items: 72
  • Open Access
    Tiwari, A. (2019). Toward accurate simulation of electrocatalyzed water splitting: Enhanced quantum chemical dynamics simulations of proton and electron transfer reactions. [Thesis, fully internal, Universiteit van Amsterdam].
  • Open Access
    Pérez de Alba Ortíz, A., Vreede, J., & Ensing, B. (2019). The Adaptive Path Collective Variable: A Versatile Biasing Approach to Compute the Average Transition Path and Free Energy of Molecular Transitions. In M. Bonomi, & C. Camilloni (Eds.), Biomolecular Simulations: Methods and Protocols (pp. 255–290). (Methods in Molecular Biology; Vol. 2022). Humana Press. https://doi.org/10.1007/978-1-4939-9608-7_11
  • Open Access
    The PLUMED consortium (2019). Promoting transparency and reproducibility in enhanced molecular simulations. Nature Methods, 16(8), 670-673. https://doi.org/10.1038/s41592-019-0506-8
  • Open Access
    Rodríguez-Laguna, M. R., Castro-Alvarez, A., Sledzinska, M., Maire, J., Costanzo, F., Ensing, B., Pruneda, M., Ordejón, P., Sotomayor Torres, C. M., Gómez-Romero, P., & Chávez-Ángel, E. (2018). Mechanisms behind the enhancement of thermal properties of graphene nanofluids. Nanoscale, 10(32), 15402-15409. https://doi.org/10.1039/c8nr02762e
  • 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
    Etinski, M., & Ensing, B. (2018). Puzzle of the Intramolecular Hydrogen Bond of Dibenzoylmethane Resolved by Molecular Dynamics Simulations. The Journal of Physical Chemistry. A, 122(28), 5945-5954. https://doi.org/10.1021/acs.jpca.8b01930
  • Open Access
    Liu, L., Lukose, B., & Ensing, B. (2018). A Free Energy Landscape of CO2 Capture by Frustrated Lewis Pairs. ACS Catalysis, 8(4), 3376-3381. https://doi.org/10.1021/acscatal.7b04072
  • 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
    Woutersen, S., Ensing, B., Hilbers, M., Zhao, Z., & Angell, C. A. (2018). A liquid-liquid transition in supercooled aqueous solution related to the HDA-LDA transition. Science, 359(6380), 1127-1131. https://doi.org/10.1126/science.aao7049
  • Open Access
    Govindarajan, N., Tiwari, A., Ensing, B., & Meijer, E. J. (2018). Impact of the Ligand Flexibility and Solvent on the O-O Bond Formation Step in a Highly Active Ruthenium Water Oxidation Catalyst. Inorganic Chemistry, 57(21), 13063-13066. https://doi.org/10.1021/acs.inorgchem.8b00619
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