Publications of Daniel Sebastiani

Journal Article (65)

Journal Article
Sebastiani, D.; Goward, G.; Schnell, I.; Spiess, H. W.: NMR chemical shifts in proton conducting crystals from first principles. Journal of Molecular Structure: Theochem 625 (1-3), pp. 283 - 288 (2003)
Journal Article
Romero, A. H.; Sebastiani, D.; Ramirez, R.; Kiwi, M.: Is NMR the tool to characterize the structure of C-20 isomers? Chemical Physics Letters 366 (1-2), pp. 134 - 140 (2002)
Journal Article
Goward, G. R.; Schuster, M. F. H.; Sebastiani, D.; Schnell, I.; Spiess, H. W.: High-resolution solid-state NMR studies of imidazole-based proton conductors: Structure motifs and chemical exchange from H-1 NMR. The Journal of Physical Chemistry B 106 (36), pp. 9322 - 9334 (2002)
Journal Article
Sebastiani, D.; Parrinello, M.: Ab-initio study of NMR chemical shifts of water under normal and supercritical conditions. ChemPhysChem 3 (8), pp. 675 - 679 (2002)
Journal Article
Sebastiani, D.; Goward, G.; Schnell, I.; Parrinello, M.: NMR chemical shifts in periodic systems from first principles. Computer Physics Communications 147 (1-2), pp. 707 - 710 (2002)

Book Chapter (1)

Book Chapter
Sebastiani, D.; Rothlisberger, U.: Advances in Density Functional Based Modelling Techniques: Recent Extensions of the Car-Parrinello Approach. In: Quantum Medicinal Chemistry, pp. 5 - 39 (Eds. Carloni, P.; Alber, F.). Wiley-VCH, Weinheim (2003)

Thesis - Habilitation (1)

Thesis - Habilitation
Sebastiani, D.: Structure-property-relatioships of supramolecular systems from first principles calculations. Habilitation, Johannes Gutenberg-Universität, Mainz (2006)
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