Publications of Daniel Sebastiani
All genres
Journal Article (65)
41.
Journal Article
8 (36), pp. 4182 - 4188 (2006)
Diffusion in binary gas mixtures studied by NMR of hyperpolarized gases and molecular dynamics simulations. Physical Chemistry Chemical Physics 42.
Journal Article
128 (29), pp. 9526 - 9534 (2006)
From armchair to zigzag peripheries in nanographenes. Journal of the American Chemical Society 43.
Journal Article
7 (6), pp. 1215 - 1219 (2006)
Vibrational frequencies of water adsorbed on (111) and (221) nickel surfaces from first principle calculations. ChemPhysChem 44.
Journal Article
7 (12), pp. 2578 - 2584 (2006)
First principles and experimental H-1 NMR signatures of solvated ions: The case of HCI(aq). ChemPhysChem 45.
Journal Article
110 (46), pp. 23204 - 23210 (2006)
Bulk chemical shifts in hydrogen-bonded systems from first-principles calculations and solid-state-NMR. The Journal of Physical Chemistry B 46.
Journal Article
7 (1), pp. 164 - 175 (2006)
Current densities and nucleus-independent chemical shift maps from reciprocal-space density functional perturbation theory calculations. ChemPhysChem 47.
Journal Article
123 (7), 074501 (2005)
Anomalous temperature dependence of nuclear quadrupole interactions in strongly hydrogen-bonded systems from first principles. The Journal of Chemical Physics 48.
Journal Article
101 (6), pp. 849 - 853 (2005)
Crystalline diamond polymorphs analyzed with first-principles C-13 NMR chemical shift calculations. International Journal of Quantum Chemistry 49.
Journal Article
1 (1), pp. 78 - 82 (2005)
Adsorption of water molecules on flat and stepped nickel surfaces from first principles. Journal of Chemical Theory and Computation 50.
Journal Article
122 (1), 014113 (2005)
Variational optimization of effective atom centered potentials for molecular properties. The Journal of Chemical Physics 51.
Journal Article
71 (19), 195119 (2005)
Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory. Physical Review B 52.
Journal Article
70 (11), 115401 (2004)
Effect of a step defect on the adsorption of benzene on the (221) surface of nickel: An ab initio study. Physical Review B 53.
Journal Article
388 (1-3), pp. 164 - 169 (2004)
Solvent molecules trapped in supramolecular organic nanotubes: A combined solid-state NMR and DFT study. Chemical Physics Letters 54.
Journal Article
108 (52), pp. 11728 - 11732 (2004)
Visualizing degrees of aromaticity for different barbaralane systems. The Journal of Physical Chemistry A 55.
Journal Article
108 (9), pp. 2807 - 2815 (2004)
Nuclear magnetic resonance chemical shifts from hybrid DFT QM/MM calculations. The Journal of Physical Chemistry B 56.
Journal Article
93 (15), 153004 (2004)
Optimization of effective atom centered potentials for London dispersion forces in density functional theory. Physical Review Letters 57.
Journal Article
67 (24), 245309 (2003)
Low temperature annealing in tetrahedral amorphous carbon thin films observed by 13C NMR spectroscopy. Physical Review B 58.
Journal Article
125 (19), pp. 5792 - 5800 (2003)
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 59.
Journal Article
125 (43), pp. 13284 - 13297 (2003)
Supramolecular Assembly of Dendritic Polymers Elucidated by 1H and 13C Solid-State MAS NMR Spectroscopy. Journal of the American Chemical Society 60.
Journal Article
17 (25), pp. 1301 - 1319 (2003)
Ab-initio calculations of NMR parameters in condensed phases. Modern Physics Letters B