Martin-Luther-Universität Halle-Wittenberg

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Citation Metrics (D. Sebastiani) via ISI Researcher ID B-4670-2008


  • S. Pylaeva, A. Böker, H. Elgabarty, W. Paul, D. Sebastiani
    The conformational ensemble of polyglutamine-14 chains: specific influence of solubility tail and chromophores
    ChemPhysChem 2018, accepted
  • S. Pylaeva, M. Brehm, D. Sebastiani
    Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect
    Sci. Rep. 2018, accepted
  • P. Ahlert, A. Scherrer, Ch. Dressler, D. Sebastiani
    Iterative approach for the moment representation of the density-density response function
    Eur. Phys. J. B,2018, 91, 94   
  • A. Bohle, D. Dudenko, N. Koenen, D. Sebastiani, S. Allard, U. Scherf, H. W. Spiess, M. R. Hansen
    A Generalized Packing Model for Bulk Crystalline Regioregular Poly(3‐alkylthiophenes) with Extended Side Chains
    Macromol. Chem. Phys. 2018, 219, 1700266   
  • A. Hoefling, D. Thien Nguyen, P. Partovi-Azar, D. Sebastiani, P. Theato, Seung-Wan Song, Young Joo Lee
    Mechanism for the Stable Performance of Sulfur-Copolymer Cathode in Lithium–Sulfur Battery Studied by Solid-State NMR Spectroscopy
    Chem. Mater., 2018, 30 (9), 2915–2923   
  • M. Brehm, D. Sebastiani
    Simulating structure and dynamics in small droplets of 1-ethyl-3-methylimidazolium acetate
    J. Chem. Phys., 2018, 148, 193802   
  • K. Le Barbu-Debus, A. Scherrer, A. Bouchet, D. Sebastiani, R. Vuilleumier, A. Zehnacker
    Effect of puckering motion and hydrogen bond formation on the vibrational circular dichroism spectrum of a flexible molecule: the case of (S)-1-indanol
    Phys. Chem. Chem. Phys., 2018, 20, 14635-14646   
  • Daniel Sebastiani
    Ab-Initio Molecular Dynamics Simulations and Calculations of Spectroscopic Parameters in Hydrogen-Bonding Liquids in Confinement (Projekt 8)
    Zeitschrift für Physikalische Chemie, 2018, 232, 7-8, 973   
  • T. Watermann, D. Sebastiani
    Liquid Water Confined in Cellulose with Variable Interfacial Hydrophilicity
    Zeitschrift für Physikalische Chemie, 2018, 232, 7-8, 989   
  • S. Gehrke, M. von Domaros, R. Clark, O. Hollóczki, M. Brehm, T. Welton, A. Luzare, B. Kirchner
    Structure and lifetimes in ionic liquids and their mixtures
    Faraday Discuss., 2018,206, 219-245   
















  • A. Rapp, I. Schnell, D. Sebastiani, S.P. Brown, V. Percec and H.W. Spiess:
    Supramolecular Assembly of Dendritic Polymers Elucidated by 1H and 13C Solid-State MAS NMR Spectroscopy
    J. Am. Chem. Soc., 125, 13284-13297 (2003)   
  • D. Sebastiani:
    Ab-initio calculations of NMR parameters in condensed phases (brief review)
    Mod. Phys. Lett. B 17, 1301-1319 (2003)   
  • T.M. Alam, T.A. Friedmann, P.A. Schultz and D. Sebastiani:
    Low-temperature annealing in tetrahedral amorphous carbon thin films observed by 13C NMR spectroscopy
    Phys. Rev. B, 67, 245309 (2003)   
  • G. Goward, D. Sebastiani, I. Schnell, H.W. Spiess, H.D. Kim and H. Ishida:
    Benzoxazine Oligomers: Evidence for a Helical Structure  From Solid-State NMR Spectroscopy and DFT-Based Dynamics and Chemical  Shift Calculations
    J. Am. Chem. Soc., 125, 5792-5800 (2003)   
  • D. Sebastiani, G. Goward, I. Schnell, H.W. Spiess:
    NMR chemical shifts in proton conducting crystals from first principles
    J. Mol. Struc. (THEOCHEM), 625, 283-288 (2003)   
  • D. Sebastiani and U. Rothlisberger:
    Advances in Density Functional Based Modelling Techniques: Recent Extensions of the Car-Parrinello Approach.
    (invited article) in P. Carloni, F. Alber: Medicinal Quantum  Chemistry (Series: Methods and Principles in Medicinal Chemistry, Series  Editors: R. Mannhold, H. Kubiny, G. Folkers) Wiley-VCH, Weinheim, pages 5-39 (2003)




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