Publications of Daniel Sebastiani

Journal Article (65)

21.
Journal Article
Heller, J.; Elgabarty, H.; Zhuang, B. L.; Sebastiani, D.; Hinderberger, D.: Solvation of Small Disulfonate Anions in Water/Methanol Mixtures Characterized by High-Field Pulse Electron Nuclear Double Resonance and Molecular Dynamics Simulations. Journal of Physical Chemistry B 114 (22), pp. 7429 - 7438 (2010)
22.
Journal Article
Kins, C. F.; Dudenko, D.; Sebastiani, D.; Brunklaus, G.: Molecular Mechanisms of Additive Fortification in Model Epoxy Resins: A Solid State NMR Study. Macromolecules 43 (17), pp. 7200 - 7211 (2010)
23.
Journal Article
Luduena, G. A.; Sebastiani, D.: Possibility of Coherent Delocalized Nuclear Quantum States of Protons in Li2NH. Journal of Physical Chemistry Letters 1 (21), pp. 3214 - 3218 (2010)
24.
Journal Article
Luduena, G. A.; Wegner, M.; Bjalie, L.; Sebastiani, D.: Local Disorder in Hydrogen Storage Compounds: The Case of Lithium Amide/Imide. ChemPhysChem 11 (11), pp. 2353 - 2360 (2010)
25.
Journal Article
Hansen, M. R.; Graf, R.; Sekharan, S.; Sebastiani, D.: Columnar Packing Motifs of Functionalized Perylene Derivatives: Local Molecular Order Despite Long-Range Disorder. Journal of the American Chemical Society 131 (14), pp. 5251 - 5256 (2009)
26.
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)
27.
Journal Article
Moon, C.; Brunklaus, G.; Sebastiani, D.; Rudzevich, Y.; Böhmer, V.; Spiess, H. W.: Solid-state NMR and computational studies of tetratolyl urea calix[4]arene inclusion compounds. Physical Chemistry Chemical Physics 11 (40), pp. 9241 - 9249 (2009)
28.
Journal Article
Rappoport, D.; Furche, F.; Sebastiani, D.; Fleig, T.: Theoretical chemistry 2008. Nachrichten aus der Chemie 57 (3), pp. 305 - 311 (2009)
29.
Journal Article
Schmidt, J.; VandeVondele, J.; Kuo, I. F. W.; Sebastiani, D.; Siepmann, J. I.; Hutter, J.; Mundy, C. J.: Isobaric-Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions. Journal of Physical Chemistry B 113 (35), pp. 11959 - 11964 (2009)
30.
Journal Article
Sebastiani, D.: Trendbericht Theoretische Chemie: Car-Parrinello Molecular Dynamics. Nachrichten aus der Chemie 57, pp. 307 - 309 (2009)
31.
Journal Article
Sebastiani, D.; Parker, M. A.: Polyhedral Phenylacetylenes: The Interplay of Aromaticity and Antiaromaticity in Convex Graphyne Substructures. Symmetry 1 (2), pp. 226 - 239 (2009)
32.
Journal Article
Röhrig, U. F.; Sebastiani, D.: NMR chemical shifts of the rhodopsin chromophore in the dark state and in bathorhodopsin: A hybrid QM/MM molecular dynamics study. Journal of Physical Chemistry B 112 (4), pp. 1267 - 1274 (2008)
33.
Journal Article
Schmidt, J.; Hutter, J.; Spiess, H. W.; Sebastiani, D.: Beyond Isotropic Tumbling Models: Nuclear Spin Relaxation in Liquids from First Principles. ChemPhysChem 9 (16), pp. 2313 - 2316 (2008)
34.
Journal Article
Sebastiani, D.; Kudin, K. N.: Electronic response properties of carbon nanotubes in magnetic fields. ACS Nano 2 (4), pp. 661 - 668 (2008)
35.
Journal Article
Brunklaus, G.; Koch, A.; Sebastiani, D.; Spiess, H. W.: Selectivity of guest-host interactions in self-assembled hydrogen-bonded nanostructures observed by NMR. Physical Chemistry Chemical Physics 9 (32), pp. 4545 - 4551 (2007)
36.
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)
37.
Journal Article
Lee, Y. J.; Bingöl, B.; Murakhtina, T.; Sebastiani, D.; Meyer, W. H.; Wegner, G.; Spiess, H. W.: High-resolution solid-state NMR studies of poly(vinyl phosphonic acid) proton-conducting polymer: Molecular structure and proton dynamics. The Journal of Physical Chemistry B 111 (33), pp. 9711 - 9721 (2007)
38.
Journal Article
Lee, Y. J.; Murakhtina, T.; Sebastiani, D.; Spiess, H. W.: H-2 solid-state NMR of mobile protons: It is not always the simple way. Journal of the American Chemical Society 129 (41), pp. 12406 - 12407 (2007)
39.
Journal Article
Morrone, J. A.; Srinivasan, V.; Sebastiani, D.; Car, R.: Proton momentum distribution in water: an open path integral molecular dynamics study. The Journal of Chemical Physics 126 (23), 234504 (2007)
40.
Journal Article
Takase, M.; Enkelmann, V.; Sebastiani, D.; Baumgarten, M.; Müllen, K.: Annularly fused hexapyrrolohexaazacoronenes: An extended pi system with multiple interior nitrogen atoms displays stable oxidation states. Angewandte Chemie, International Edition 46 (29), pp. 5524 - 5527 (2007)
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