Publications of Daniel Sebastiani
All genres
Journal Article (65)
21.
Journal Article
114 (22), pp. 7429 - 7438 (2010)
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 22.
Journal Article
43 (17), pp. 7200 - 7211 (2010)
Molecular Mechanisms of Additive Fortification in Model Epoxy Resins: A Solid State NMR Study. Macromolecules 23.
Journal Article
1 (21), pp. 3214 - 3218 (2010)
Possibility of Coherent Delocalized Nuclear Quantum States of Protons in Li2NH. Journal of Physical Chemistry Letters 24.
Journal Article
11 (11), pp. 2353 - 2360 (2010)
Local Disorder in Hydrogen Storage Compounds: The Case of Lithium Amide/Imide. ChemPhysChem 25.
Journal Article
131 (14), pp. 5251 - 5256 (2009)
Columnar Packing Motifs of Functionalized Perylene Derivatives: Local Molecular Order Despite Long-Range Disorder. Journal of the American Chemical Society 26.
Journal Article
5 (6), pp. 1490 - 1498 (2009)
Optimization of Capping Potentials for Spectroscopic Parameters in Hybrid Quantum Mechanical/Mechanical Modeling Calculations. Journal of Chemical Theory and Computation 27.
Journal Article
11 (40), pp. 9241 - 9249 (2009)
Solid-state NMR and computational studies of tetratolyl urea calix[4]arene inclusion compounds. Physical Chemistry Chemical Physics 28.
Journal Article
57 (3), pp. 305 - 311 (2009)
Theoretical chemistry 2008. Nachrichten aus der Chemie 29.
Journal Article
113 (35), pp. 11959 - 11964 (2009)
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 30.
Journal Article
57, pp. 307 - 309 (2009)
Trendbericht Theoretische Chemie: Car-Parrinello Molecular Dynamics. Nachrichten aus der Chemie 31.
Journal Article
1 (2), pp. 226 - 239 (2009)
Polyhedral Phenylacetylenes: The Interplay of Aromaticity and Antiaromaticity in Convex Graphyne Substructures. Symmetry 32.
Journal Article
112 (4), pp. 1267 - 1274 (2008)
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 33.
Journal Article
9 (16), pp. 2313 - 2316 (2008)
Beyond Isotropic Tumbling Models: Nuclear Spin Relaxation in Liquids from First Principles. ChemPhysChem 34.
Journal Article
2 (4), pp. 661 - 668 (2008)
Electronic response properties of carbon nanotubes in magnetic fields. ACS Nano 35.
Journal Article
9 (32), pp. 4545 - 4551 (2007)
Selectivity of guest-host interactions in self-assembled hydrogen-bonded nanostructures observed by NMR. Physical Chemistry Chemical Physics 36.
Journal Article
111 (19), pp. 5225 - 5232 (2007)
NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations. The Journal of Physical Chemistry B 37.
Journal Article
111 (33), pp. 9711 - 9721 (2007)
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 38.
Journal Article
129 (41), pp. 12406 - 12407 (2007)
H-2 solid-state NMR of mobile protons: It is not always the simple way. Journal of the American Chemical Society 39.
Journal Article
126 (23), 234504 (2007)
Proton momentum distribution in water: an open path integral molecular dynamics study. The Journal of Chemical Physics 40.
Journal Article
46 (29), pp. 5524 - 5527 (2007)
Annularly fused hexapyrrolohexaazacoronenes: An extended pi system with multiple interior nitrogen atoms displays stable oxidation states. Angewandte Chemie, International Edition