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Results: 72
Number of items: 72
  • 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
    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
    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
    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
    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
    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
    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
    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
    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
    Wang, Y., He, Y., Yu, Z., Gao, J., ten Brinck, S., Slebodnick, C., Fahs, G. B., Zanelotti, C. J., Hegde, M., Moore, R. B., Ensing, B., Dingemans, T. J., Qiao, R., & Madsen, L. A. (2019). Double helical conformation and extreme rigidity in a rodlike polyelectrolyte. Nature Communications, 10, Article 801. https://doi.org/10.1038/s41467-019-08756-3
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