Komin, S. and D. Sebastiani: Optimization of Capping Potentials for Spectroscopic Parameters in Hybrid Quantum Mechanical/Mechanical Modeling Calculations. In: Journal of Chemical Theory and Computation 5, 6, 1490-1498 (2009).
localid: P-09-239
Komin, S., C. Gossens, I. Tavernelli, U. Rothlisberger and D. Sebastiani: NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations. In: Journal of Physical Chemistry B 111, 19, 5225-5232 (2007).
localid: P-07-184
Acosta, R. H., L. Agulles-Pedros, S. Komin, D. Sebastiani, H. W. Spiess and P. Bl├╝mler: Diffusion in binary gas mixtures studied by NMR of hyperpolarized gases and molecular dynamics simulations. In: Physical Chemistry Chemical Physics 8, 36, 4182-4188 (2006).
localid: P-06-238
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