• Continuous-Wave Single-Crystal Electron Paramagnetic Resonance of Adsorption of Gases to Cupric Ions in the Zn(II)-Doped Porous Coordination Polymer Cu2.965Zn0.035(btc)2
    S. Friedländer, P. Petkov, F. Bolling, A. Kultaeva, W. Böhlmann, O. Ovchar, A. Belous, T. Heine, A. Pöppl
    J. Phys. Chem. C 120 (2016), 27399-27411

  • Understanding the Central Location of a Hexagonal Hole in a B36 Cluster
    L. Liu, E. Osorio, T. Heine
    Chem. Asian J. 11 (2016) 3220

  • Proposed two-dimensional topological insulator in SiTe
    Y. Ma, L. Kou, Y. Dai, T. Heine
    Phys. Rev. B 94 (2016) 201104

  • Linear Chains of Magnetic Ions Stacked with Variable Distance: Ferromagnetic Ordering with a Curie Temperature above 20K
    S. Friedländer, J. Liu, M. Addicoat, P. Petkov, N. Vankova, R. Rüger, A. Kuc, W. Guo, W. Zhou, B. Lukose, Z. Wang, P. G. Weidler, A. Pöppl, M. Ziese, T. Heine, C. Woll
    Angew. Chem. Int. Ed. 55 (2016) 12683-12687

  • Extension of the Universal Force Field for Metal-Organic Frameworks
    D. E. Coupry, M. A. Addicoat, T. Heine
    J. Chem. Theory Comput. 12 (2016) 5215-5225

  • Spin polarization in SCC-DFTB
    P. Melix, A. F. Oliveira, R. Rüger, T. Heine
    Theor. Chem. Acc. 135 (2016) 232

  • Chiral Dodecanuclear Palladium(II) Thio Cluster: Synthesis, Structure, and Formation Mechanism Explored by ESI-MS and DFT Calculations
    Z. Lin, L. Fan, A. Kondinski, N. Vankova, T. Heine, B. Chen, A. Haider, B. Wang, U. Kortz, C. W. Hu
    Inorg. Chem. 55 (2016) 7811-7813

  • The importance of dynamics studies on the design of sandwich structures: a CrB24 case
    L. Liu, E. Osorio, T. Heine
    Phys. Chem. Chem. Phys. 18 (2016) 18336-18341

  • Raman spectroscopy of intercalated and misfit layer nanotubes
    M. Staiger, V. Bacic, R. Gillen, G. Radovsky, K. Gartsman, R. Tenne, T. Heine, J. Maultzsch, C. Thomsen
    Phys. Rev. B 94 (2016) 035430

  • Multiple-component covalent organic frameworks
    N. Huang, L. Zhai, D. E. Coupry, M. A. Addicoat, K. Okushita, K. Nishimura, T. Heine, D. Jiang
    Nat. Commun. 7 (2016) 12325

  • Two-dimensional topological insulators in group-11 chalcogenide compounds: M2Te (M = Cu, Ag)
    Y. Ma, L. Kou, Y. Dai, T. Heine
    Phys. Rev. B 93 (2016) 235451

  • Decoding the Morphological Diversity in Two Dimensional Crystalline Porous Polymers by Core Planarity Modulation
    A. Halder, S. Kandambeth, B. P. Biswal, G. Kaur, N. C. Roy, M. Addicoat, J. K. Salunke, S. Banerjee, K. Vanka, T. Heine, S. Verma, R. Banerjee
    Angew. Chem. Int. Ed. 55 (2016) 7806-7810

  • Density-functional-based tight-binding parameterization of Mo, C, H, O and Si for studying hydrogenation reactions on molybdenum carbide
    X. Liu, M. Wahiduzzaman, A. F. Oliveira, T. Heine, D. R. Salahub
    Theor. Chem. Acc. 136 (2016) 168

  • Effect of compression on the electronic, optical and transport properties of MoS2/graphene-based junctions
    M. Ghorbani-Asl, P. D. Bristowe, K. Koziol, T. Heine, A. Kuc
    2D Materials 3 (2016) 025018

  • Tight-binding approximations to time-dependent density functional theory - A fast approach for the calculation of electronically excited states
    R. Rüger, E. van Lenthe, T. Heine, L. Visscher
    J. Chem. Phys. 144 (2016) 184103

  • Highly Emissive Covalent Organic Frameworks
    S. Dalapati, E. Jin, M. Addicoat, T. Heine, D. Jiang
    J. Am. Chem. Soc. 138 (2016) 5797-5800

  • Ni on the CeO2 (110) and (100) surfaces: adsorption vs. substitution effects on the electronic and geometric structures and oxygen vacancies
    W. Q. Li, S. G. Srinivasan, D. R. Salahub, T. Heine
    Phys. Chem. Chem. Phys. 18 (2016) 11139-11149

  • Variable van der Waals Radii Derived From a Hybrid Gaussian Charge Distribution Model for Continuum-Solvent Electrostatic Calculations
    R. Ye, X. Nie, C. Wong, X. Gong, Y. Wang, T. Heine, B. Zhou
    Z. Phys. Chem. 230 (2016) 681-701

  • Rotational Isomerism, Electronic Structures, and Basicity Properties of "Fully-Reduced" V-14-type Heteropolyoxovanadates
    A. Kondinski, T. Heine, K. Monakhov
    Inorg. Chem. 55 (2016) 3777-3788

  • Platinum-Containing Polyoxometalates: syn- and anti-[Pt-2(II)(-PW11O39)(2)](10-) and Formation of the Metal-Metal-Bonded di-Pt-III Derivatives
    Z. Lin, N. V. Izarova, A. Kondinski, X. Xing, A. Haider, L. Fan, N. Vankova, T. Heine, B. Keita, J. Cao, C. Hu, U. Kortz
    Chem. Eur. J. 22 (2016) 5514-5519

  • Room temperature quantum spin Hall states in two-dimensional crystals composed of pentagonal rings and their quantum wells
    Y. Ma, L. Kou, X. Li, Y. Dai, T. Heine
    NPG Asia Materials 8 (2016) e264

  • Exploring host-guest complexation mechanisms by a molecular dynamics/quantum mechanics/continuum solvent model approach
    R. Ye, X. Nie, Y. Zhou, C. Wong, X. Gong, W. Jiang, W. Tang, Y. Wang, T. Heine, B. Zhou
    Chem. Phys. Lett. 648 (2016) 170-177

  • Mixed Matrix Membranes (MMMs) Comprising Exfoliated 2D Covalent Organic Frameworks (COFs) for Efficient CO2 Separation
    Z. Kang, Y. Peng, Y. Qian, D. Yuan, M. A. Addicoat, T. Heine, Z. Hu, L. Tee, Z. Guo, D. Zhao
    Chem. Mater. 28 (2016) 1277-1285

  • Interplaying Intrinsic and Extrinsic Proton Conductivities in Covalent Organic Frameworks
    S. Chandra, T. Kundu, K. Dey, M. Addicoat, T. Heine, R. Banerjee
    Chem. Mater. 28 (2016) 1489-1494

  • Self-assembly of endohedral metallofullerenes: a decisive role of cooling gas and metal-carbon bonding
    Q. Deng, T. Heine, S. Irle, A. A. Popov
    Nanoscale 8 (2016) 3796-3808

  • A kinetic study on the reduction of CO2 by frustrated Lewis pairs: from understanding to rational design
    L. Liu, N. Vankova, T. Heine
    Phys. Chem. Chem. Phys. 18 (2016) 3567-3574

  • Prediction of topological phase transition in X2-SiGe monolayers
    R. Juarez-Mosqueda, Y. Ma, T. Heine
    Phys. Chem. Chem. Phys. 18 (2016) 3669-3674

  • A Single-Material Logical Junction Based on 2D Crystal PdS2
    M. Ghorbani-Asl, A. Kuc, P. Miro, T. Heine
    Adv. Materials 28 (2016) 853-856

  • Two-dimensional transition metal dichalcogenides with a hexagonal lattice: Room-temperature quantum spin Hall insulators
    Y. Ma, L. Kou, X. Li, Y. Dai, T. Heine
    J. Phys. Rev. B 4 (2016) 035442

  • Highly oriented MOF thin film-based electrocatalytic device for the reduction of CO2 to CO exhibiting high faradaic efficiency
    L. Ye, J. Liu, Y. Gao, C. Gong, M. Addicoat, T. Heine, C. Wöll, L. Sun
    J. Mater. Chem. A 4 (2016) 15320-15326

  • Dynamical behavior of boron clusters
    S. Jalife, L. Liu, S. Pan, J. L. Cabellos, E. Osorio, C. Lu, T. Heine, K. J. Donald, G. Merino
    Nanoscale 8 (2016) 17639-17644

  • Group 10-group 14 metal complexes [E-TM](IV): the role of the group 14 site as an L, X and Z-type ligand
    E. Wächtler, R. Gericke, E. Brendler, B. Gerke, T. Langer, R. Pöttgen, L. Zhechkov, T. Heine, J. Wagler
    Dalton Trans. 45 (2016) 14252-14264

  • Controlling embedment and surface chemistry of nanoclusters in metal-organic frameworks
    D. E. Coupry, J. Butson, P. S. Petkov, M. Saunders, K. O'Donnell, H. Kim, C. Buckley, M. Addicoat, T. Heine, P. A. Szilagyi
    Chem. Commun. 52 (2016) 5175-5178

  • Structure and bonding of IrB12-: converting a rigid boron B-12 platelet to a Wankel motor
    L. Liu, D. Moreno, E. Osorio, A. C. Castro, S. Pan, P. K. Chattarai, T. Heine, G. Merino
    RSC Adv. 6 (2016) 27177-27182.

  • The polyoxo-22-palladate(II), [Na2PdII22O12(AsVO4)15(AsVO3OH)]25−
    N. V. Izarova, Z. Lin, P. Yang, A. Kondinski, N. Vankova, T. Heine, U. Kortz
    Dalton Trans. 45 (2016) 2394-2398.

  • Stacking dependence of carrier transport properties in multilayered black phosphorous
    A. Sengupta, M. Audiffred, T. Heine, T. A. Niehaus
    J. Phys. Cond. Mat. 28 (2016) 075001.

  • On the Stability and Electronic Structure of Transition-Metal Dichalcogenide Monolayer Alloys Mo1−xXxS2−ySey with X = W, Nb
    A. Kuc, T. Heine
    Electronics 5 (2016) 1.

  • Prediction of topological phase transition in X2–SiGe monolayers
    R. Juarez-Mosqueda, Y. Ma, T. Heine
    Phys. Chem. Chem. Phys. 18 (2016) 3669-3674.

  • Precise and reversible band gap tuning in single-layer MoSe2 by uniaxial strain
    J. O. Island, A. Kuc, E. H. Diependaal, R. Bratschitsch, H. S. J. van der Zant, T. Heine, A. Castellanos-Gomez
    Nanoscale 8 (2016) 2589-2593.


  • DFTB Parameters for the Periodic Table, Part 2: Energies and Energy Gradients from Hydrogen to Calcium 
    A. F. Oliveira, P. Philipsen, T. Heine
    J. Chem. Theory Comput. 11 (2015) 5209–5218.

  • Quantum spin Hall effect and topological phase transition in two-dimensional square transition-metal dichalcogenides 
    Y. Ma, L. Kou, X. Li, Y. Dai, S. C. Smith, T. Heine
    Phys. Rev. B 92 (2015) 085427.

  • Group 14 element based noncentrosymmetric quantum spin Hall insulators with large bulk gap 
    Y. Ma, L. Kou, A. Du, T. Heine
    Nano Research (2015) 1-9, doi: 10.1007/s12274-015-0842-7.

  • Revealing unusual chemical bonding in planar hyper-coordinate Ni2Ge and quasi-planar Ni2Si two-dimensional crystals
    L-M. Yang, I. A. Popov, T. Frauenheim, A. I. Boldyrev, T. Heine, V. Bačić, E. Ganz
    Phys. Chem. Chem. Phys. 17 (2015) 26043-26048.

  • Electronic properties of transition-metal dichalcogenides
    A. Kuc, T. Heine, A. Kis
    MRS Bulletin 40 (2015) 577-584.

  • Metallophilic Contacts in 2-C6F4PPh2 Bridged Heterobinuclear Complexes: A Crystallographic and Computational Study
    E. Wächtler, S. H. Privér, J. Wagler, T. Heine, L. Zhechkov, M. A. Bennett, S. K. Bhargava
    Inorg. Chem. 54 (2015) 6947–6957.

  • Ab Initio Study of the Adsorption of Small Molecules on Metal–Organic Frameworks with Oxo-centered Trimetallic Building Units: The Role of the Undercoordinated Metal Ion
    A. Mavrandonakis, K. D. Vogiatzis, A. D. Boese, K. Fink, T. Heine, W. Klopper
    Inorg. Chem. 54 (2015) 8251–8263.

  • Post-anti-van’t Hoff-Le Bel motif in atomically thin germanium–copper alloy film 
    L.-M. Yang, I. A. Popov, A. I. Boldyrev, T. Heine, T. Frauenheim, E. Ganz
    Phys. Chem. Chem. Phys. 17 (2015) 17545-17551.

  • Hydrogen isotope separation in metal-organic frameworks: kinetic or chemical affinity quantum-sieving?
    I. Savchenko, A. Mavrandonakis, T. Heine, H. Oh, J. Teufel, M. Hirscher
    Microporous Mesoporous Mater. 216 (2015) 133-137.

  • Colloidal Synthesis of Single-Layer MSe2 (M = Mo, W) Nanosheets via Anisotropic Solution-Phase Growth Approach
    W. Jung, S. Lee, D. Yoo, S. Jeong, P. Miró, A. Kuc, T. Heine, J. Cheon
    J. Am. Chem. Soc. 137 (2015) 7266–7269.

  • Dynamical behavior of Borospherene: A Nanobubble
    G. Martínez-Guajardo, J. L. Cabellos, A. Díaz-Celaya, S. Pan, R. Islas, P. K. Chattaraj, T. Heine, G. Merino
    Scientific Reports 5 (2015) 11287.

  • Photoinduced Charge-Carrier Generation in Epitaxial MOF Thin Films: High Efficiency as a Result of an Indirect Electronic Band Gap? 
    J. Liu, W. Zhou, J. Liu, I. Howard, G. Kilibarda, S. Schlabach, D. Coupry, M. Addicoat, S. Yoneda, Y. Tsutsui, T. Sakurai, S. Seki, Z. Wang, P. Lindemann, E. Redel, T. Heine, C. Wöll
    Angew. Chem. Intl. Ed. 54 (2015) 7441–7445. (VIP) , Angew. Chem. 127 (2015) 7549–7553. (VIP).

  • Two-dimensional inversion asymmetric topological insulators in functionalized III-Bi bilayers
    Y. Ma, X. Li, L. Kou, B. Yan, C. Niu, Y. Dai, T. Heine
    Phys. Rev. B 91 (2015) 235306.

  • Detailed Atomistic Investigation of Fe-Doped Rutile Phases
    W. Li, A. Kuc, C. F. J. Walther, T. Heine
    J. Phys. Chem. A 119 (2015) 5742–5748.

  • Chemical Sensing in Two Dimensional Porous Covalent Organic Nanosheets
    G. Das, B. P. Biswal, S. Kandambeth, V. Venkatesh, M. Addicoat, T. Heine, S. Verma, R. Banerjee
    Chem. Sci. 6 (2015) 3931-3939.

  • 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.

  • The Rise of Two-Dimensional Materials (Editorial)
    B. Dubertret, T. Heine, M. Terrones
    Acc. Chem. Res. 48 (2015) 1-2.

  • 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





letzte Änderung: 29.08.2017


Leiter des Arbeitskreises
Prof. Dr. Thomas Heine
Raum 041
Philipp-Rosenthal-Straße 31
D-04103 Leipzig

Telefon: 0341 97-36401

Frau Kerstin Schleinitz

Telefon: 0341 97-36500
Telefax: 0341 97-36399

Universität Leipzig
Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie
Linnéstr. 2
D-04103 Leipzig