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Results: 72
Number of items: 72
  • Open Access
    Cota, R., Tiwari, A., Ensing, B., Bakker, H. J., & Woutersen, S. (2020). Hydration interactions beyond the first solvation shell in aqueous phenolate solution. Physical Chemistry Chemical Physics, 22(35), 19940-19947. https://doi.org/10.1039/d0cp01209b
  • Open Access
    Puthenkalathil, R. C., Etinski, M., & Ensing, B. (2020). Unraveling the mechanism of biomimetic hydrogen fuel production - a first principles molecular dynamics study. Physical Chemistry Chemical Physics, 22(19), 10447-10454. https://doi.org/10.1039/c9cp06770a
  • Open Access
    Etinski, M., Stanković, I. M., Puthenkalathil, R. C., & Ensing, B. (2020). A DFT study of structure and electrochemical properties of diiron-hydrogenase models with benzenedithiolato and benzenediselenato ligands. New Journal of Chemistry, 44(3), 932-941. https://doi.org/10.1039/c9nj04887a
  • Open Access
    Heshmat, M., & Ensing, B. (2020). Optimizing the Energetics of FLP-Type H2 Activation by Modulating the Electronic and Structural Properties of the Lewis Acids: A DFT Study. Journal of Physical Chemistry A, 124(32), 6399-6410. https://doi.org/10.1021/acs.jpca.0c03108
  • Open Access
    Sofronov, O. O., Giubertoni, G., Pérez de Alba Ortiz, A., Ensing, B., & Bakker, H. J. (2020). Peptide Side-COOH Groups Have Two Distinct Conformations under Biorelevant Conditions. Journal of Physical Chemistry Letters, 11(9), 3466-3472. https://doi.org/10.1021/acs.jpclett.0c00711
  • 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
    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
    Stanciakova, K., Ensing, B., Göltl, F., Bulo, R. E., & Weckhuysen, B. M. (2019). Cooperative Role of Water Molecules during the Initial Stage of Water-Induced Zeolite Dealumination. ACS Catalysis, 9(6), 5119-5135. https://doi.org/10.1021/acscatal.9b00307
  • Open Access
    Kılıç, M., & Ensing, B. (2019). Microscopic Picture of the Solvent Reorganization During Electron Transfer to Flavin in Water. Journal of Physical Chemistry B, 123(46), 9751-9761. https://doi.org/10.1021/acs.jpcb.9b07250
  • 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].
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