MPIP Publications

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Journal Article (3)

  1. 1.
    Journal Article
    Komin, S.; Sebastiani, D.: Optimization of Capping Potentials for Spectroscopic Parameters in Hybrid Quantum Mechanical/Mechanical Modeling Calculations. Journal of Chemical Theory and Computation 5 (6), pp. 1490 - 1498 (2009)
  2. 2.
    Journal Article
    Komin, S.; Gossens, C.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, D.: NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations. The Journal of Physical Chemistry B 111 (19), pp. 5225 - 5232 (2007)
  3. 3.
    Journal Article
    Acosta, R. H.; Agulles-Pedros, L.; Komin, S.; Sebastiani, D.; Spiess, H. W.; Blümler, P.: Diffusion in binary gas mixtures studied by NMR of hyperpolarized gases and molecular dynamics simulations. Physical Chemistry Chemical Physics 8 (36), pp. 4182 - 4188 (2006)

Thesis - PhD (1)

  1. 4.
    Thesis - PhD
    Komin, S.: Spectroscopic properties from Hybrid QM/MM Molecular Dynamics Simulation. Dissertation, Johannes Gutenberg Universität, Mainz (2009)
 
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