Artículos con órdenes de acceso público - Daniel SebastianiMás información
No disponibles en ningún lugar: 56
Mixed Grotthuss and vehicle transport mechanism in proton conducting polymers from ab initio molecular dynamics simulations
GA Luduena, TD Kühne, D Sebastiani
Chemistry of Materials 23 (6), 1424-1429, 2011
Órdenes: German Research Foundation
From armchair to zigzag peripheries in nanographenes
M Kastler, J Schmidt, W Pisula, D Sebastiani, K Müllen
Journal of the American Chemical Society 128 (29), 9526-9534, 2006
Órdenes: German Research Foundation
Bulk chemical shifts in hydrogen-bonded systems from first-principles calculations and solid-state-NMR
J Schmidt, A Hoffmann, HW Spiess, D Sebastiani
The Journal of Physical Chemistry B 110 (46), 23204-23210, 2006
Órdenes: German Research Foundation
Current densities and nucleus‐independent chemical shift maps from reciprocal‐space density functional perturbation theory calculations
D Sebastiani
ChemPhysChem 7 (1), 164-175, 2006
Órdenes: German Research Foundation
Mechanism for the Stable Performance of Sulfur-Copolymer Cathode in Lithium–Sulfur Battery Studied by Solid-State NMR Spectroscopy
A Hoefling, DT Nguyen, P Partovi-Azar, D Sebastiani, P Theato, SW Song, ...
Chemistry of Materials 30 (9), 2915-2923, 2018
Órdenes: German Research Foundation
Columnar packing motifs of functionalized perylene derivatives: Local molecular order despite long-range disorder
MR Hansen, R Graf, S Sekharan, D Sebastiani
Journal of the American Chemical Society 131 (14), 5251-5256, 2009
Órdenes: German Research Foundation
Electronic response properties of carbon nanotubes in magnetic fields
D Sebastiani, KN Kudin
Acs Nano 2 (4), 661-668, 2008
Órdenes: German Research Foundation
First Principles and Experimental 1H NMR Signatures of Solvated Ions: The Case of HCl(aq)
T Murakhtina, J Heuft, EJ Meijer, D Sebastiani
ChemPhysChem 7 (12), 2578-2584, 2006
Órdenes: German Research Foundation
Local microphase separation of a binary liquid under nanoscale confinement
XY Guo, T Watermann, D Sebastiani
The Journal of Physical Chemistry B 118 (34), 10207-10213, 2014
Órdenes: German Research Foundation
NMR chemical shifts of the rhodopsin chromophore in the dark state and in bathorhodopsin: A hybrid QM/MM molecular dynamics study
UF Röhrig, D Sebastiani
The Journal of Physical Chemistry B 112 (4), 1267-1274, 2008
Órdenes: German Research Foundation
The impact of the amide connectivity on the assembly and dynamics of benzene-1, 3, 5-tricarboxamides in the solid state
M Wegner, D Dudenko, D Sebastiani, ARA Palmans, TFA de Greef, ...
Chemical Science 2 (10), 2040-2049, 2011
Órdenes: German Research Foundation
NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations
S Komin, C Gossens, I Tavernelli, U Rothlisberger, D Sebastiani
The Journal of Physical Chemistry B 111 (19), 5225-5232, 2007
Órdenes: German Research Foundation
Artificial bee colony optimization of capping potentials for hybrid quantum mechanical/molecular mechanical calculations
C Schiffmann, D Sebastiani
Journal of Chemical Theory and Computation 7 (5), 1307-1315, 2011
Órdenes: German Research Foundation
Selectivity of guest–host interactions in self-assembled hydrogen-bonded nanostructures observed by NMR
G Brunklaus, A Koch, D Sebastiani, HW Spiess
Physical Chemistry Chemical Physics 9 (32), 4545-4551, 2007
Órdenes: German Research Foundation
NMR chemical shifts as a tool to analyze first principles molecular dynamics simulations in condensed phases: the case of liquid water
DR Banyai, T Murakhtina, D Sebastiani
Magnetic Resonance in Chemistry 48 (S1), S56-S60, 2010
Órdenes: German Research Foundation
Ab Initio H2O in Realistic Hydrophilic Confinement
C Allolio, F Klameth, M Vogel, D Sebastiani
ChemPhysChem 15 (18), 3955-3962, 2014
Órdenes: German Research Foundation
H-bonding competition and clustering in aqueous LiI
C Allolio, N Salas-Illanes, YS Desmukh, MR Hansen, D Sebastiani
The Journal of Physical Chemistry B 117 (34), 9939-9946, 2013
Órdenes: German Research Foundation
Local disorder in hydrogen storage compounds: the case of lithium amide/imide
GA Ludueña, M Wegner, L Bjålie, D Sebastiani
ChemPhysChem 11 (11), 2353-2360, 2010
Órdenes: German Research Foundation
Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy
LK Scarbath-Evers, S Jähnigen, H Elgabarty, C Song, R Narikawa, ...
Physical Chemistry Chemical Physics 19 (21), 13882-13894, 2017
Órdenes: German Research Foundation
Water wires in aqueous solutions from first-principles calculations
G Bekçioğlu, C Allolio, D Sebastiani
The Journal of Physical Chemistry B 119 (10), 4053-4060, 2015
Órdenes: German Research Foundation, Leibniz Association
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