Participations à des congrès et colloques internationaux (52)
  1. 27. 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. Poster présenté à la conférence 15th international conference on heavy metals in the environment (2010: Gdansk, Poland).
  2. 28. Bogatko, S., Cauet, E., Moens, J., & Geerlings, P. (2010). Equilibrium properties of aqueous metal aqua-/hydroxo species. Poster présenté à la conférence 15th international conference on heavy metals in the environment (2010: Gdansk, Poland).
  3. 29. Fusaro, L., Mugeniwabagara, E., Cauet, E., Bogatko, S., Kirsch-De Mesmaeker, A., Vaeck, N., & Luhmer, M. (2010). 1H Photo-CIDNP and DFT Study of Monoreduced Ru(II) Complexes. Poster présenté à la conférence World Wide Magnetic Resonance (2010: Florence, Italy).
  4. 30. Cauet, E., Bogatko, S., Mugeniwabagara, E., Fusaro, L., Kirsch-De Mesmaeker, A., Luhmer, M., & Vaeck, N. (2010). DFT characterization of photo-reduced polyazaaromatic Ru(II) coordination complexes. Poster présenté à la conférence Quantum Chemistry in Belgium QCB9 (2010: Louvain-La-Neuve, Belgium).
  5. 31. Cauet, E., Rooman, M., Wintjens, R., Valiev, M., Weare, J., & Liévin, J. (2010). Ionization and charge transfer in DNA from ab initio and hybrid quantum mechanics/molecular mechanics (QM/MM) calculations. Paper session presented at RCTF-2010 12ème Rencontre des Chimistes Théoricines Francophones (2010: Namur, Belgium).
  6. 32. Cauet, E., Rooman, M., Wintjens, R., & Liévin, J. (2010). Ab initio study of the elementary steps of electron transfer in DNA. Paper session presented at 240th American Chemical Society National Meeting (2010: Boston, MA, USA).
  7. 33. Cauet, E., Rooman, M., Wintjens, R., & Liévin, J. (2010). DNA conformations allowing charge migration: a quantum chemical study. Poster présenté à la conférence Nucleic Acids conference (2010: Puerto Morelos, Mexico).
  8. 34. Cauet, E., Rooman, M., Wintjens, R., & Liévin, J. (2010). Ab initio study of pi-stacked DNA base conformations allowing charge migration. Poster présenté à la conférence International conference IBBI 2010- Isolated biomolecules and biomolecular interactions (2010: Berlin, Germany).
  9. 35. Bylaska, E., Bogatko, S., Cauet, E., Nichols, P., Weare, J., & de Jong, W. (2009). Structure and dynamics of the hydration shells of Al3+, Fe3+, Zn2+ and UO22+ from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations. Paper session presented at 238th American Chemical Society National Meeting (2009: Washington DC, USA).
  10. 36. Cauet, E. (2009). Ionization and charge transfer in DNA from Ab initio and hybrid quantum mechanics/molecular mechanics (QM/MM) calculations. Paper session presented at Theory days on Biomolecule irradiation (2009: Toulouse, France).
  11. 37. Cauet, E. (2009). Ab initio study of the elementary steps of charge transfer in DNA. Paper session presented at 6th International Conference on Radiation Damage in Biomolecular Systems (2009: Frankfurt, Germany).
  12. 38. Cauet, E., Valiev, M., & Weare, J. (2009). QM/MM calculations of ionization energy threshold of nucleobases in fully solvated DNA. Poster présenté à la conférence 6th International Conference on Radiation Damage in Biomolecular Systems (2009: Frankfurt, Germany).
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