Articles dans des revues avec comité de lecture (41)
  1. 35. 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.
  2. 36. Weare, J., Moller, N., Duan, Z., Cauet, E., & Bylaska, E. (2010). Predicting the chemical and physical properties of geothermal fluids: Model development and molecular level theoretical understanding. Geochimica et cosmochimica acta, 74, 1119.
  3. 37. Weare, J., Bylaska, E., Bogatko, S., Cauet, E., & Fulton, J. (2010). First principle dynamical simulation of hydrogen bond structure, dynamics and simple reactions in the hydration shells of highly charged metal ions. Geochimica et cosmochimica acta, 74, 1119.
  4. 38. Cauet, E., & Liévin, J. (2009). Ab initio study of the electron transfer in an ionized stacked complex of guanines. The Journal of Physical Chemistry. A, 113(36), 9881-9890. doi:10.1021/jp902426p
  5. 39. Cauet, E., & Liévin, J. (2007). Radical cations of the nucleic bases and radiation damage to DNA: ab initio study. Advances in quantum chemistry, 52, 121-147. doi:10.1016/S0065-3276(06)52006-4
  6. 40. Cauet, E., Dehareng, D., & Liévin, J. (2006). Ab initio study of the ionization of the DNA bases: ionization potentials and excited states of the cations. The Journal of Physical Chemistry. A, 110(29), 9200-9211. doi:10.1021/jp0617625
  7. 41. Cauet, E., Rooman, M., Wintjens, R., Liévin, J., & Biot, C. (2005). Histidine-aromatic interactions in proteins and protein-ligand complexes: quantum chemical study of X-ray and model structures. Journal of chemical theory and computation, 1(3), 472-483. doi:10.1021/ct049875k
    8.   Communications publiées lors de congrès ou colloques nationaux et internationaux (3)
  8. 1. Cauet, E., & Mognetti, B. M. (2020). Proceedings of the 25th Solvay conference on Chemistry: SESSION 1 – ARTIFICIAL INTELLIGENCE / MACHINE LEARNING IN CHEMISTRY. In Proceedings of the 25th Solvay conference on Chemistry World Scientific.
  9. 2. Bogatko, S., Cauet, E., Bylaska, E., & Weare, J. (2010). Ab initio molecular dynamics of aqueous 2+ and 3+ cations: a model of the 2nd hydration shell. Proceedings of the 15th international conference on heavy metals in the environment (pp. 201-204) (19-23 September 2010: Gdansk, Poland).
  10. 3. Bogatko, S., Cauet, E., Moens, J., & Geerlings, P. (2010). Equilibrium properties of aqueous metal aqua-/hydroxo species. Proceedings of the 15th international conference on heavy metals in the environment (pp. 555-558) (19-23 September 2010: Gdansk, Poland).
    11.   Participations à des congrès et colloques internationaux (52)
  11. 1. Cauet, E., Laponogov, I., McKenzie, J. J., Veselkov, K., & Takats, Z. (2016). Computer assisted identification of metabolite mass spectra: How can machine learning and quantum mechanics help? Paper session presented at 252nd American Chemical Society Meeting (2016: Philadelphia, PA, USA).
  12. 2. Cauet, E., Laponogov, I., McKenzie, J. J., Veselkov, K., & Takats, Z. (2016). Computer assisted identification of metabolite mass spectra: How can quantum mechanics help? Paper session presented at Metaspace Meeting (2016: Ghent, Belgium).
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