Articles in press


  • 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. (Edge Article) 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.



  • Defect-induced conductivity anisotropy in MoS2 monolayers
    M. Ghorbani-Asl, A. N. Enyashin, A. Kuc, G. Seifert, T. Heine
    Phys. Rev. B 88 (2013) 245440.
  • On the Mechanism of Hydrogen Activation by Frustrated Lewis Pairs
    L. Liu Zeonjuk, N. Vankova, A. Mavrandonakis, T. Heine, G.-V. Röschenthaler, J. Eicher
    Chemistry Eur. J. 19 (2013) 17413–17424.
  • Chemically Stable Multi-layered Covalent Organic Nanosheets from Covalent Organic Frameworks via Mechanical Delamination
    S. Chandra, B. Biswal, S. Kandambeth, B. Lukose, S. Kunjir, M. Chaudhary, R. Babarao, T. Heine, R. Banerjee
    J. Am. Chem. Soc. 135 (2013) 17853–17861.
  • Enhancement of Chemical Stability and Crystallinity in Porphyrin Containing Covalent Organic Frameworks using Intra-molecular Hydrogen Bonding
    S. Kandambeth, M. K. Panda, D. B. Shinde, B. Lukose, T. Heine, R. Banerjee
    Angew. Chemie Intl. Ed. Engl. 52 (2013) 13052–13056.
  • Electromechanics in MoS2 and WS2: nanotubes vs. monolayers
    M. Ghorbani-Asl, N. Zibouche, M. Wahiduzzaman, A. F. Oliveira, A. Kuc, T. Heine
    Scientific Reports 3 (2013) 2961.
  • Spontaneous Ripple Formation in MoS2 Monolayers: Electronic Structure and Transport Effects
    P. Miro, M. Ghorbani-Asl, T. Heine
    Adv. Materials 25 (2013) 5473–5475.
  • Disilicon Complexes with Two Hexacoordinate Si-Atoms: Paddlewheel Shaped Isomers with (ClN4)Si−Si(S4Cl) and (ClN2S2)Si−Si(S2N2Cl) Skeleton
    J. Wagler, E. Brendler, T. Heine, L. Zhechkov
    Chemistry Eur. J. 19 (2013) 14296–14303.
  • Chemical Speciation of Metal Complexes from Chemical Shift Calculations – The Interaction of 2-Amino-N Hydroxypropanamide with V(V) in Aqueous Solution
    H. A. Duarte, N. Vankova, I. P. Ferreira, E. B. Paniago, T. Heine
    J. Phys. Chem. B 117 (2013) 11670–11680.
  • DFTB Parameters for the Periodic Table: Part 1, Electronic Structure
    M. Wahiduzzaman, A. F. Oliveira, P. Philipsen, L. Zhechkov, E. van Lenthe, H. A. Witek, T. Heine
    J. Chem. Theory Comput. 9 (2013) 4006–4017.
  • The Stacking in Bulk and Bilayer Hexagonal Boron Nitride
    G. Constantinescu, A. Kuc, T. Heine
    Phys. Rev. Lett. 111 (2013) 036104.
  • Grand-Canonical Quantized Liquid Density-Functional Theory in a Car-Parrinello Implementation
    C. F. J. Walther, S. Patchkovskii, T. Heine
    J. Chem. Phys. 139 (2013) 034110.
  • Interaction of Small Gases with the Unsaturated Metal Centers of the HKUST-1 Metal Organic Framework
    B. Supronowicz, A. Mavrandonakis, T. Heine
    J. Phys. Chem. C 117 (2013) 14570–14578.
  • Density Functional Theory and Beyond for Band Gap Screening: Performance for Transition-Metal Oxides and Dichalcogenides.
    W. Li, C. F. J. Walther, A. Kuc, T. Heine
    J. Chem. Theory Comput. 9 (2013) 2950–2958.
  • Strain-dependent modulation of conductivity in single-layer transition-metal dichalcogenides
    M. Ghorbani-Asl, S. Borini, A. Kuc, T. Heine
    Phys. Rev. B 87 (2013) 235434.
  • On the gas-phase dimerization of negatively charged closo-dodecaborates: a theoretical study
    L. Liu Zeonjuk, N. Vankova, C. Knapp, D. Gabel, T. Heine
    Phys. Chem. Chem. Phys. 15 (2013) 10358-10366.
  • A Combined Pulsed Electron Paramagnetic Resonance Spectroscopic and DFT Analysis of the 13CO2 and 13CO Adsorption in the Metal-Organic Framework Cu1.97Zn0.03(btc)2
    B. Jee, P. St. Petkov, G. N. Vayssilov, T. Heine, M. Hartmann, A. Pöppl
    J. Phys. Chem. C 117 (2013) 8231–8240.
  • Mechanochemical Synthesis of Chemically Stable Isoreticular Covalent Organic Frameworks
    B. Biswal, S. Chandra, S. Kandambeth, B. Lukose, T. Heine, R. Banerjee
    J. Am. Chem. Soc. 135 (2013) 5328–5331.
  • Temperature Mediated Magnetism in Fe-doped ZnO Semiconductors
    J. Xiao, T. Frauenheim, T. Heine, A. Kuc
    J. Phys. Chem. C 117 (2013) 5338–5342.
  • The Mechanism of Alcohol-Water Separation in Metal-Organic Frameworks
    G. F. de Lima, A. Mavrandonakis, H. De Abreu, H. A. Duarte, T. Heine
    J. Phys. Chem. C 117 (2013) 4124–4130.
  • Fe-doped ZnO Nanoparticles: The iron oxidation number and local charge studied by 57Fe Mößbauer spectroscopy and DFT
    J. Xiao, A. Kuc, S. Pokhrel, L. Mädler, R. Pöttgen, F. Winter, T. Frauenheim, T. Heine
    Chemistry Eur. J. 19 (2013) 3287–3291.
  • MFU-4 - a metal-organic framework for highly effective H2/D2 separation
    J. Teufel, H. Oh, M. Hirscher, M. Wahiduzzaman, L. Zhechkov, A. Kuc, T. Heine, D. Denysenko, D. Volkmer
    Adv. Materials 25 (2013) 635-639.
  • (NHCMe)SiCl4: A Versatile Carbene Transfer Reagent ­ Synthesis From Silicochloroform
    T. Böttcher, B. S. Bassil, L. Zhechkov, T. Heine, G.-V. Röschenthaler
    Chem. Sci. 4 (2013) 77-83. (Edge Article)
  • Stability and Electronic Properties of 3D Covalent Organic Frameworks
    B. Lukose, A. Kuc, T. Heine
    J. Mol. Modeling 19 (2013) 2143–2148.













  • 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