Articles in press


  • The electronic structure calculations of two-dimensional transitionmetal dichalcogenides in the presence of external electric and magnetic fields
    A. Kuc and T. Heine
    Chem. Soc. Rev. 44 (2015) 2603-2614.
  • Visualizing electronic interactions between iron and carbon by X-ray chemical imaging and spectroscopy
    X. Chen, J. Xiao, J. Wang, D. Deng, Y. Hu, J. Zhou, L. Yu, T. Heine, X. Pana, X. Bao
    Chem. Sci. 6 (2015) 3262-3267.
  • Opening of an icosahedral boron framework: A combined infrared spectroscopic and computational study
    M. R. Fagian, L. Liu Zeonjuk, T. K. Esser, D. Gabel, T. Heine, K. R. Asmis, J. Warneke
    Chem. Phys. Lett. 625 (2015) 48-52. (Editor's Choice)
  • Formation of heterobinuclear Pt-Au complexes by chelate ring-opening of cis-[Pt(κ2-C6R4PPh2)2] (R = H, F)
    N. Mirzadeh, M. A. Bennett, E. Wächtler, L. Zhechkov, T. Heine, S. K. Bhargava
    J. Organometallic Chem. 783 (2015) 130–134.
  • Are intramolecular frustrated Lewis pairs also intramolecular catalysts? A theoretical study on H2 activation.
    L. Liu Zeonjuk, P. St. Petkov, T. Heine, G.-V. Röschenthaler, J. Eicher, N. Vankova
    Phys. Chem. Chem. Phys. 17 (2015) 10687-10698.
  • Control of biaxial strain in single-layer Molybdenite using local thermal expansion of the substrate
    G. Plechinger, A. Castellanos-Gomez, M. Buscema, H. van der Zant, G. Steele, A. Kuc, T. Heine, C. Schüller, T. Korn
    2D materials 2 (2015) 015006.
  • "The Chemical Bond", an edited text in two volumes ("Fundamental Aspects of Chemical Bonding" and "Chemical Bonding Across the Periodic Table"), edited by G. Frenking and S. Shaik
    G. Merino and T. Heine
    Angew. Chem. Intl. Ed. 54 (2015) 3551–3553.
    Angew. Chem. 127 (2015) 3621–3623.
  • Two-dimensional Cu2Si Monolayer with Planar Hexacoordinate Copper and Silicon Bonding
    L.-M. Yang, V. Bačić, I. A. Popov, A. I. Boldyrev, T. Heine, T. Frauenheim, E. Ganz
    J. Am. Chem. Soc. 137 (2015) 2757–2762.
  • Interaction of Biologically Important Organic Molecules with the Unsaturated Copper Centers of the HKUST-1 Metal-Organic Framework
    B. Supronowicz, A. Mavrandonakis, T. Heine
    J. Phys. Chem. C 119 (2015) 3024–3032.
  • Robust Two-Dimensional Topological Insulators in Methyl-Functionalized Bismuth, Antimony and Lead Bilayer Films
    Y. Ma , Y. Dai , L. Kou , T. Frauenheim, T. Heine
    Nano Letters 15 (2015) 1083–1089.
  • Tunable Coordinative Defects in UHM-3 Surface-Mounted MOFs for Gas Adsorption and Separation
    Z. Wang, H. Sezen, J. Liu, C. Yang, S. E. Roggenbuck, K. Peikert, M. Fröba, A. Mavrantonakis, B. Supronowicz, T. Heine, H. Gliemann, C. Wöll
    Microporous Mesoporous Mater. 207 (2015) 53-60.
  • Theoretical analysis of hydrogen spillover mechanism on carbon nanotubes
    R. Juarez Mosqueda, A. Mavrandonakis, A. B. Kuc, L. G. M. Pettersson, T. Heine
    Front. Chem. 3 (2015) 2.
  • Solid state organic amine detection in a photochromic porous metal organic framework
    A. Mallick, B. Garai, M. A. Addicoat, P. St. Petkov, T. Heine, R. Banerjee
    Chem. Sci. 6 (2015) 1420-1425.
  • Transition metal chalcogenides: ultrathin inorganic materials with tunable electronic properties
    T. Heine
    Acc. Chem. Res. 48 (2015) 65-72.
  • Tandem intercalation strategy for single-layer nanosheets as an effective alternative to conventional exfoliation processes
    S. Jeong, D. Yoo, M. Ahn, P. Miro, T. Heine, J. Cheon
    Nat. Commun. 6 (2015) 5763.
  • Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected TD-DFTB
    R. Rüger, E. van Lenthe, Y. Lu, J. Frenzel, T. Heine, L. Visscher
    J. Chem. Theory Comput. 11 (2015) 157-167.















  • Inorganic Nanotubes and Fullerenes: Structure and properties of hypothetical phosphorus fullerenes
    G. Seifert, T. Heine, P. W. Fowler
    Eur. Phys. J. D 16 (2001) 341
  • Performance of DFT for 29Si NMR chemical shifts of silanes
    T. Heine, A. Goursot, G. Seifert, J. Weber
    J. Phys. Chem. A 105 (2001) 620
  • Isomers of C70 dimer
    T. Heine, F. Zerbetto, G. Seifert, and P. W. Fowler
    J. Phys. Chem. A 105 (2001) 1140
  • Stabilisation of pentagon adjacencies in lower fullerenes by functionalisation
    P. W. Fowler, T. Heine
    J. Chem. Soc., Perkin Trans. 2 (2001) 487
  • Development of a Tight-Binding treatment for zeolites
    M. Elstner, A. Goursot, Z. Hajnal, T. Heine, J. Weber
    Studies in Surface Sciences and Catalysis vol. 135
    Zeolites and Mesomorphous Materials at the Dawn of the 21st Century, proceedings of the 13th International Zeolite Conference, Montpellier, France, 8-13 July, 2001, A. Galarneau, F. Di Renzo, F. Fajula, J. Vedrine Eds., Elsevier, 2001