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Journal Article (65)

  1. 1.
    Bohle, A.; Dudenko, D.; Koenen, N.; Sebastiani, D.; Allard, S.; Scherf, U.; Spiess, H. W.; Hansen, M. R.: A Generalized Packing Model for Bulk Crystalline Regioregular Poly(3-alkylthiophenes) with Extended Side Chains. Macromolecular Chemistry and Physics 219 (3), 1700266 (2018)
  2. 2.
    Allolio, C.; Salas-Illanes, N.; Desmukh, Y. S.; Hansen, M. R.; Sebastiani, D.: H-Bonding Competition and Clustering in Aqueous LiI. Journal of Physical Chemistry B 117 (34), pp. 9939 - 9946 (2013)
  3. 3.
    Elgabarty, H.; Schmieder, P.; Sebastiani, D.: Unraveling the existence of dynamic water channels in light-harvesting proteins: alpha-C-phycocyanobilin in vitro. Chemical Science 4 (2), pp. 755 - 763 (2013)
  4. 4.
    Elgabarty, H.; Wolff, M.; Glaubitz, A.; Hinderberger, D.; Sebastiani, D.: First principles calculation of inhomogeneous broadening in solid-state cw-EPR spectroscopy. Physical Chemistry Chemical Physics 15 (38), pp. 16082 - 16089 (2013)
  5. 5.
    Wehmeyer, C.; Schrader, M.; Andrienko, D.; Sebastiani, D.: Water-Free Proton Conduction in Hexakis(p-Phosphonatophenyl)benzene Nanochannels. Journal of Physical Chemistry C 117 (23), pp. 12366 - 12372 (2013)
  6. 6.
    Bonnet, M. L.; Iannuzzi, M.; Sebastiani, D.; Hutter, J.: Local Disorder in Lithium Imide from Density Functional Simulation and NMR Spectroscopy. The Journal of Physical Chemistry C 116 (35), pp. 18577 - 18583 (2012)
  7. 7.
    Dudenko, D.; Kiersnowski, A.; Shu, J.; Pisula, W.; Sebastiani, D.; Spiess, H. W.; Hansen, M. R.: 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 51 (44), pp. 11068 - 11072 (2012)
  8. 8.
    Scherrer, A.; Verschinin, V.; Sebastiani, D.: Eigensystem Representation of the Electronic Susceptibility Tensor for Intermolecular Interactions within Density Functional Theory. Journal of Chemical Theory and Computation 8 (1), pp. 106 - 111 (2012)
  9. 9.
    Schiffmann, C.; Sebastiani, D.: Hydrogen bond networks: Structure and dynamics via first-principles spectroscopy. Physica Status Solidi B-Basic Solid State Physics 249 (2), pp. 368 - 375 (2012)
  10. 10.
    Allolio, C.; Sebastiani, D.: Approaches to the solvation of the molecular probe N-methyl-6-quinolone in its excited state. Physical Chemistry Chemical Physics 13 (36), pp. 16395 - 16403 (2011)
  11. 11.
    Fritzsche, M.; Bohle, A.; Dudenko, D.; Baumeister, U.; Sebastiani, D.; Richardt, G.; Spiess, H. W.; Hansen, M. R.; Höger, S.: Empty Helical Nanochannels with Adjustable Order from Low-Symmetry Macrocycles. Angewandte Chemie-International Edition 50 (13), pp. 3030 - 3033 (2011)
  12. 12.
    Ihrig, A. C.; Schiffmann, C.; Sebastiani, D.: Specific quantum mechanical/molecular mechanical capping-potentials for biomolecular functional groups. The Journal of Chemical Physics 135 (21), 214107 (2011)
  13. 13.
    Kurzbach, D.; Sharma, A.; Sebastiani, D.; Klinkhammer, K. W.; Hinderberger, D.: Dinitrogen complexation with main group radicals. Chemical Science 2 (3), pp. 473 - 479 (2011)
  14. 14.
    Luduena, G. A.; Kühne, T. D.; Sebastiani, D.: Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations. Chemistry of Materials 23 (6), pp. 1424 - 1429 (2011)
  15. 15.
    Luduena, G. A.; Kühne, T. D.; Sebastiani, D.: Reply to Comment on "Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations". Chemistry of Materials 23 (14), pp. 3379 - 3380 (2011)
  16. 16.
    Percec, V.; Peterca, M.; Tadjiev, T.; Zeng, X. B.; Ungar, G.; Leowanawat, P.; Aqad, E.; Imam, M. R.; Rosen, B. M.; Akbey, U. et al.; Graf, R.; Sekharan, S.; Sebastiani, D.; Spiess, H. W.; Heiney, P. A.; Hudson, S. D.: Self-Assembly of Dendronized Perylene Bisimides into Complex Helical Columns. Journal of the American Chemical Society 133 (31), pp. 12197 - 12219 (2011)
  17. 17.
    Schiffmann, C.; Sebastiani, D.: Artificial Bee Colony Optimization of Capping Potentials for Hybrid Quantum Mechanical/Molecular Mechanical Calculations. Journal of Chemical Theory and Computation 7 (5), pp. 1307 - 1315 (2011)
  18. 18.
    Srinivasan, V.; Sebastiani, D.: 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 115 (25), pp. 12631 - 12635 (2011)
  19. 19.
    Wegner, M.; Dudenko, D.; Sebastiani, D.; Palmans, A. R. A.; de Greef, T. F. A.; Graf, R.; Spiess, H. W.: The impact of the amide connectivity on the assembly and dynamics of benzene-1,3,5-tricarboxamides in the solid state. Chemical Science 2 (10), pp. 2040 - 2049 (2011)
  20. 20.
    Banyai, D. R.; Murakhtina, T.; Sebastiani, D.: 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 48 (S1), pp. S56 - S60 (2010)
 
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