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Optimization of Capping Potentials for Spectroscopic Parameters in Hybrid Quantum Mechanical/Mechanical Modeling Calculations
Authors: Komin, S.; Sebastiani, Daniel
Date of Publication (YYYY-MM-DD): 2009
Title of Journal: Journal of Chemical Theory and Computation
Volume: 5
Issue / Number: 6
Start Page: 1490
End Page: 1498
Document Type: Article
ID: 432231.0


NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations
Authors: Komin, S.; Gossens, C.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, Daniel
Date of Publication (YYYY-MM-DD): 2007
Title of Journal: Journal of Physical Chemistry B
Volume: 111
Issue / Number: 19
Start Page: 5225
End Page: 5232
Document Type: Article
ID: 316559.0


Diffusion in binary gas mixtures studied by NMR of hyperpolarized gases and molecular dynamics simulations
Authors: Acosta, R. H.; Agulles-Pedros, L.; Komin, S.; Sebastiani, Daniel; Spiess, Hans Wolfgang; Blümler, Peter
Date of Publication (YYYY-MM-DD): 2006
Title of Journal: Physical Chemistry Chemical Physics
Volume: 8
Issue / Number: 36
Start Page: 4182
End Page: 4188
Document Type: Article
ID: 289612.0