Martin-Luther-Universität Halle-Wittenberg

Header Theoretische Chemie


Login für Redakteure


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


  • M. Reimann, Ch. Kirsch, D. Sebastiani, M. Kaupp
    Rydberg electron stabilizes the charge localized state of the diamine cation
    Nat Commun 15, 293 (2024)   




  • S. Altmayer, S. Jähnigen, L. Köhler, Ch. Wiebeler, C. Song, D. Sebastiani, J. Matysik
    Hydrogen Bond between a Tyrosine Residue and the C-Ring Propionate Has a Direct Influence on Conformation and Absorption of the Bilin Cofactor in Red/Green Cyanobacteriochromes
    J. Phys. Chem. B 2021, 125, 5, 1331–1342   
  • Ch. Dreßler, D. Sebastiani
    Polarization Energies from Effcient Representation of the
    Linear Density–Density Response Function
    Adv. Theory Simul. 2021, 4, 2000260   
  • M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E. T. J. Nibbering
    Switching between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction between 7-Hydroxyquinoline and Formate
    J. Phys. Chem. A 2021, 125, 9, 1845–1859   
  • E. Roos, M. Brehm
    A force field for bio-polymers in ionic liquids (BILFF) – part 1: [EMIm][OAc]/water mixtures
    Phys. Chem. Chem. Phys., 2021, 23, 1242-1253   
  • S. Jähnigen, D. Sebastiani, R. Vuilleumier
    The important role of non-covalent interactions for the vibrational circular dichroism of lactic acid in aqueous solution
    Phys. Chem. Chem. Phys., 2021, 23, 17232–17241   
  • P. Partovi-Azar, D. Sebastiani
    Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton Dissociation
    Micromachines 2021, 12, 679   
  • A. Triolo, M. Enrica Di Pietro, A. Mele, F. Lo Celso, M. Brehm, V. Di Lisio, A. Martinelli, P. Chater, O. Russina
    Liquid structure and dynamics in the choline acetate:urea 1:2 deep eutectic solvent
    J. Chem. Phys. 2021, 154, 244501   
  • A. Triolo, F. Lo Celso, M. Brehm, V. Di Lisio, O. Russina
    Liquid structure of a choline chloride-water natural deep eutectic solvent: A molecular dynamics characterization
    Journal of Molecular Liquids, 2021, 331, 115750   
  • S. Roy, M. Brehm, S. Sharma, F. Wu, D. S. Maltsev, P. Halstenberg, L. C. Gallington, S. M. Mahurin, S. Dai, A. S. Ivanov, C. J. Margulis, V. S. Bryantsev
    Unraveling Local Structure of Molten Salts via X-ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics
    J. Phys. Chem. B 2021, 125, 22, 5971–5982   
  • M. Brehm, M. Thomas
    Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations
    Molecules 2021, 26(7), 1875   
  • M. Mukherjee, D. Tripathi, M. Brehm, Ch. Riplinger, A. K. Dutta
    Efficient EOM-CC-based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study
    J. Chem. Theory Comput. 2021, 17, 1, 105–116   
  • P. Partovi-Azar, T. D. Kühne
    Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase
    Micromachines 2021, 12(10), 1212   
  • C. Huang, J. Cheng, W. Su, P. Partovi-Azar, L. Kuo, M. Tsai, T. A. Zegeye, M. Lin, S. Panahian Jand, T. Chan, N. Wu, P. Kaghazchi, H. Dai, P. M. Bieker, B. Hwang
    Origin of shuttle-free sulfurized polyacrylonitrile in lithium-sulfur batteries
    Journal of Power Sources, 2021, 492, 229508   
  • C. Dietrich, J. Wissel, O. Lorenz, A. H. Khan, M. Bertmer, S. Khazaei, D. Sebastiani, J. Matysik
    The relation between crystal structure and the occurrence of quantum-rotor-induced polarization
    Magn. Reson., 2021 2, 751–763   



















  • 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)




Zum Seitenanfang