Publikationen von Daniel Sebastiani

Zeitschriftenartikel (65)

41.
Zeitschriftenartikel
Acosta, R. H.; Agulles-Pedros, L.; Komin, S.; Sebastiani, D.; Spiess, H. W.; Blümler, P.: Diffusion in binary gas mixtures studied by NMR of hyperpolarized gases and molecular dynamics simulations. Physical Chemistry Chemical Physics 8 (36), S. 4182 - 4188 (2006)
42.
Zeitschriftenartikel
Kastler, M.; Schmidt, J.; Pisula, W.; Sebastiani, D.; Müllen, K.: From armchair to zigzag peripheries in nanographenes. Journal of the American Chemical Society 128 (29), S. 9526 - 9534 (2006)
43.
Zeitschriftenartikel
Murakhtina, T.; Delle Site, L.; Sebastiani, D.: Vibrational frequencies of water adsorbed on (111) and (221) nickel surfaces from first principle calculations. ChemPhysChem 7 (6), S. 1215 - 1219 (2006)
44.
Zeitschriftenartikel
Murakhtina, T.; Heuft, J.; Meijer, E. J.; Sebastiani, D.: First principles and experimental H-1 NMR signatures of solvated ions: The case of HCI(aq). ChemPhysChem 7 (12), S. 2578 - 2584 (2006)
45.
Zeitschriftenartikel
Schmidt, J.; Hoffmann, A.; Spiess, H. W.; Sebastiani, D.: Bulk chemical shifts in hydrogen-bonded systems from first-principles calculations and solid-state-NMR. The Journal of Physical Chemistry B 110 (46), S. 23204 - 23210 (2006)
46.
Zeitschriftenartikel
Sebastiani, D.: Current densities and nucleus-independent chemical shift maps from reciprocal-space density functional perturbation theory calculations. ChemPhysChem 7 (1), S. 164 - 175 (2006)
47.
Zeitschriftenartikel
Schmidt, J.; Sebastiani, D.: Anomalous temperature dependence of nuclear quadrupole interactions in strongly hydrogen-bonded systems from first principles. The Journal of Chemical Physics 123 (7), 074501 (2005)
48.
Zeitschriftenartikel
Sebastiani, D.: Crystalline diamond polymorphs analyzed with first-principles C-13 NMR chemical shift calculations. International Journal of Quantum Chemistry 101 (6), S. 849 - 853 (2005)
49.
Zeitschriftenartikel
Sebastiani, D.; Delle Site, L.: Adsorption of water molecules on flat and stepped nickel surfaces from first principles. Journal of Chemical Theory and Computation 1 (1), S. 78 - 82 (2005)
50.
Zeitschriftenartikel
von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, D.: Variational optimization of effective atom centered potentials for molecular properties. The Journal of Chemical Physics 122 (1), 014113 (2005)
51.
Zeitschriftenartikel
von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, D.: Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory. Physical Review B 71 (19), 195119 (2005)
52.
Zeitschriftenartikel
Delle Site, L.; Sebastiani, D.: Effect of a step defect on the adsorption of benzene on the (221) surface of nickel: An ab initio study. Physical Review B 70 (11), 115401 (2004)
53.
Zeitschriftenartikel
Hoffmann, A.; Sebastiani, D.; Sugiono, E.; Yun, S.; Kim, K. S.; Spiess, H. W.; Schnell, I.: Solvent molecules trapped in supramolecular organic nanotubes: A combined solid-state NMR and DFT study. Chemical Physics Letters 388 (1-3), S. 164 - 169 (2004)
54.
Zeitschriftenartikel
Kirchner, B.; Sebastiani, D.: Visualizing degrees of aromaticity for different barbaralane systems. The Journal of Physical Chemistry A 108 (52), S. 11728 - 11732 (2004)
55.
Zeitschriftenartikel
Sebastiani, D.; Rothlisberger, U.: Nuclear magnetic resonance chemical shifts from hybrid DFT QM/MM calculations. The Journal of Physical Chemistry B 108 (9), S. 2807 - 2815 (2004)
56.
Zeitschriftenartikel
von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, D.: Optimization of effective atom centered potentials for London dispersion forces in density functional theory. Physical Review Letters 93 (15), 153004 (2004)
57.
Zeitschriftenartikel
Alam, T. M.; Friedmann, T. A.; Schultz, P. A.; Sebastiani, D.: Low temperature annealing in tetrahedral amorphous carbon thin films observed by 13C NMR spectroscopy. Physical Review B 67 (24), 245309 (2003)
58.
Zeitschriftenartikel
Goward, G. R.; Sebastiani, D.; Schnell, I.; Spiess, H. W.; Kim, H. D.; Ishida, H.: Benzoxazine Oligomers: Evidence for a Helical Structure from Solid-State NMR Spectroscopy and DFT-Based Dynamics and Chemical Shift Calculations. Journal of the American Chemical Society 125 (19), S. 5792 - 5800 (2003)
59.
Zeitschriftenartikel
Rapp, A.; Schnell, I.; Sebastiani, D.; Brown, S. P.; Percec, V.; Spiess, H. W.: Supramolecular Assembly of Dendritic Polymers Elucidated by 1H and 13C Solid-State MAS NMR Spectroscopy. Journal of the American Chemical Society 125 (43), S. 13284 - 13297 (2003)
60.
Zeitschriftenartikel
Sebastiani, D.: Ab-initio calculations of NMR parameters in condensed phases. Modern Physics Letters B 17 (25), S. 1301 - 1319 (2003)
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