Publications of Daniel Sebastiani
All genres
Journal Article (65)
1.
Journal Article
219 (3), 1700266 (2018)
A Generalized Packing Model for Bulk Crystalline Regioregular Poly(3-alkylthiophenes) with Extended Side Chains. Macromolecular Chemistry and Physics 2.
Journal Article
117 (34), pp. 9939 - 9946 (2013)
H-Bonding Competition and Clustering in Aqueous LiI. Journal of Physical Chemistry B 3.
Journal Article
4 (2), pp. 755 - 763 (2013)
Unraveling the existence of dynamic water channels in light-harvesting proteins: alpha-C-phycocyanobilin in vitro. Chemical Science 4.
Journal Article
15 (38), pp. 16082 - 16089 (2013)
First principles calculation of inhomogeneous broadening in solid-state cw-EPR spectroscopy. Physical Chemistry Chemical Physics 5.
Journal Article
117 (23), pp. 12366 - 12372 (2013)
Water-Free Proton Conduction in Hexakis(p-Phosphonatophenyl)benzene Nanochannels. Journal of Physical Chemistry C 6.
Journal Article
116 (35), pp. 18577 - 18583 (2012)
Local Disorder in Lithium Imide from Density Functional Simulation and NMR Spectroscopy. The Journal of Physical Chemistry C 7.
Journal Article
51 (44), pp. 11068 - 11072 (2012)
A Strategy for Revealing the Packing in Semicrystalline pi-Conjugated Polymers: Crystal Structure of Bulk Poly-3-hexyl-thiophene (P3HT). Angewandte Chemie International Edition: a journal of the Gesellschaft Deutscher Chemiker 8.
Journal Article
8 (1), pp. 106 - 111 (2012)
Eigensystem Representation of the Electronic Susceptibility Tensor for Intermolecular Interactions within Density Functional Theory. Journal of Chemical Theory and Computation 9.
Journal Article
249 (2), pp. 368 - 375 (2012)
Hydrogen bond networks: Structure and dynamics via first-principles spectroscopy. Physica Status Solidi B-Basic Solid State Physics 10.
Journal Article
13 (36), pp. 16395 - 16403 (2011)
Approaches to the solvation of the molecular probe N-methyl-6-quinolone in its excited state. Physical Chemistry Chemical Physics 11.
Journal Article
50 (13), pp. 3030 - 3033 (2011)
Empty Helical Nanochannels with Adjustable Order from Low-Symmetry Macrocycles. Angewandte Chemie-International Edition 12.
Journal Article
135 (21), 214107 (2011)
Specific quantum mechanical/molecular mechanical capping-potentials for biomolecular functional groups. The Journal of Chemical Physics 13.
Journal Article
2 (3), pp. 473 - 479 (2011)
Dinitrogen complexation with main group radicals. Chemical Science 14.
Journal Article
23 (6), pp. 1424 - 1429 (2011)
Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations. Chemistry of Materials 15.
Journal Article
23 (14), pp. 3379 - 3380 (2011)
Reply to Comment on "Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations". Chemistry of Materials 16.
Journal Article
: Self-Assembly of Dendronized Perylene Bisimides into Complex Helical Columns. Journal of the American Chemical Society 133 (31), pp. 12197 - 12219 (2011)
17.
Journal Article
7 (5), pp. 1307 - 1315 (2011)
Artificial Bee Colony Optimization of Capping Potentials for Hybrid Quantum Mechanical/Molecular Mechanical Calculations. Journal of Chemical Theory and Computation 18.
Journal Article
115 (25), pp. 12631 - 12635 (2011)
The Isotope-Effect in the Phase Transition of KH(2)PO(4): New Insights from Ab Initio Path-Integral Simulations. Journal of Physical Chemistry C 19.
Journal Article
2 (10), pp. 2040 - 2049 (2011)
The impact of the amide connectivity on the assembly and dynamics of benzene-1,3,5-tricarboxamides in the solid state. Chemical Science 20.
Journal Article
48 (S1), pp. S56 - S60 (2010)
NMR chemical shifts as a tool to analyze first principles molecular dynamics simulations in condensed phases: the case of liquid water. Magnetic Resonance in Chemistry