Articles dans des revues avec comité de lecture (13)
  1. 1. Apra, E., Bylaska, E., De Jong, W., Govind, N., Kowalski, K., Straatsma, T., Valiev, M., Van Dam, H., Alexeev, Y., Anchell, J., Anisimov, V., Aquino, F., Atta-Fynn, R., Autschbach, J., Bauman, N., Becca, J., Bernholdt, D., Bhaskaran-Nair, K., Bogatko, S., Borowski, P., Boschen, J., Brabec, J., Bruner, A., Cauet, E., Harrison, R., Chen, C.-Y., Chuev, G., Cramer, C. J., Daily, J., Deegan, M., Dunning, T., Dupuis, M., Dyall, K., Fann, G. I., Fischer, S., Fonari, A., Früchti, H., Gagliardi, L., et al. (2020). NWChem: Past, Present, and Future. The Journal of Chemical Physics, 152, 184102.
  2. 2. Bogatko, S., Cauet, E., Geerlings, P., & De Proft, F. (2014). On the coupling of solvent characteristics to the electronic structure of solute molecules. PCCP. Physical chemistry chemical physics, 16(8), 3807-3814. doi:10.1039/c3cp54944e
  3. 3. Bogatko, S., Cauet, E., & Geerlings, P. (2013). Rydberg electron capture by neutral Al hydrolysis products. PCCP. Physical chemistry chemical physics, 15(37), 15309-15311. doi:10.1039/c3cp51935j
  4. 4. Cauet, E., Bogatko, S., Liévin, J., De Proft, F., & Geerlings, P. (2013). Electron-attachment-induced DNA damage: Instantaneous strand breaks. The Journal of Physical Chemistry. B, 117(33), 9669-9676. doi:10.1021/jp406320g
  5. 5. Bogatko, S., Cauet, E., & Geerlings, P. (2013). Improved DFT-based interpretation of ESI-MS of aqueous metal cations. Journal of the American Society for Mass Spectrometry, 24(6), 926-931. doi:10.1007/s13361-013-0617-x
  6. 6. Bogatko, S., Cauet, E., Bylaska, E., Schenter, G., Fulton, J., & Weare, J. (2013). Hydration structure and dynamics of aqueous Ca2+ using ab initio molecular dynamics: comparison with Zn2+, Fe3 + and Al3 +. Chemistry, 19(9), 3047-3060. doi:10.1002/chem.201202821
  7. 7. Fulton, J., Bylaska, E., Bogatko, S., Balasubramanian, M., Cauet, E., Schenter, G., & Weare, J. (2012). Near quantitative agreement of model free DFT-MD predictions with XAFS observations of the hydration structure of highly charged transition metal ions. Journal of Physical Chemistry Letters, 3, 2588-2593.
  8. 8. Cauet, E., Bogatko, S., Bylaska, E., & Weare, J. (2012). Ion association in AlCl3 aqueous solutions from Constrained First Principles Molecular Dynamics. Inorganic chemistry, 51, 10856-10869.
  9. 9. Bogatko, S., Cauet, E., & Geerlings, P. (2011). Influence of F - coordination on Al 3+ hydrolysis reactions from density functional theory calculations. The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, 115(14), 6910-6921. doi:10.1021/jp112076r
  10. 10. Bogatko, S., Cauet, E., & Geerlings, P. (2011). The influence of F- coordination on Al3+ hydrolysis reactions from Density Functional Theory. The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, 115, 6910-6921.
  11. 11. Cauet, E., Bogatko, S., Mugeniwabagara, E., Fusaro, L., Kirsch-De Mesmaeker, A., Luhmer, M., & Vaeck, N. (2010). Density functional theory interpretation of the 1H photo-chemically induced dynamic nuclear polarization enhancements characterizing photoreduced polyazaaromatic Ru(II) coordination complexes. Inorganic chemistry, 49(17), 7826-7831. doi:10.1021/ic100636j
  12. 12. Cauet, E., Bogatko, S., Weare, J., Fulton, J., Schenter, G., & Bylaska, E. (2010). Structure and Dynamics of the hydration shells of the Zn²+ ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations. The Journal of Chemical Physics, 132, 194502-13.
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