• Adsorption of water, sulfates and chloride on arsenopyrite surface
    Juliana C. M. Silva, Egon C. dos Santos, Aline de Oliveira, Thomas Heine, Heitor A. De Abreu, Hélio A. Duarte
    Appl. Surf. Sci. 434 (2018), 389-399

  • Conduction-band valley spin splitting in single-layer H-Tl2O
    Y. Ma, L. Kou, A. Du, B. Huang, Y. Da, T. Heine
    Physical Review B 97 (2018), 035444

  • Dynamics of the OH stretching mode in crystalline Ba(ClO4)2 . 3 H2O
    D. Hutzler, C. Brunner, P. Petkov, T. Heine, S. F. Fischer, E. Riedle, R. Kienberger, H. Iglev
    The Journal of Chemical Physics 148 (2018), 054307

  • Highly sensitive electromechanical piezoresistive pressure sensors based on large-area layered PtSe2 films
    S. Wagner, C. Yim, N. McEvoy, S. Kataria, V. Yokaribas, A. Kuc, S. Pindl, C.-P. Fritzen, T. Heine, G. Düsberg, M. Lemme
    Nano Letters 18 (2018), 3738-3745

  • Large-grain MBE-grown GaSe on GaAs with a Mexican hat-like valence band dispersion
    Ming-Wei Chen, HoKwo Kim, Dmitry Ovchinnikov, Agnieszka Kuc, Thomas Heine, Olivier Renault, Andras Kis
    npj 2D Materials and Applications 2 (2018), 2

  • Photocarrier generation from interlayer charge-transfer transitions in WS2-graphene heterostructures
    L. Yuan, T.-F. Chung, A. Kuc, Y. Wan, Y. Xu, Y. P. Chen, T. Heine, L. Huang
    Science Advances 4 (2018), e1700324

  • Transport of hydrogen isotopes through interlayer spacing in van der Waals crystals
    S. Hu, K. Gopinadhan, A. Rakowski, M. Neek-Amal, T. Heine, I. V. Grigorieva, S. J. Haigh, F. M. Peeters, A. K. Geim, M. Lozada-Hidalgo
    Nature Nanotechnology 2018
    arXiv preprint

  • Tuning the electronic structure of graphene through alkali metal and halogen atom intercalation
    S. Ahmad, P. Miró, M. Audiffred, T. Heine
    Solid State Communications 272 (2018), 22-27

  • Two-Dimensional Ferroelastic Topological Insulators in Single-Layer Janus Transition Metal Dichalcogenides MSSe (M=Mo, W)
    Y. Ma, L. Kou, B. Huang, Y. Dai, T. Heine
    arXiv preprint

  • Ultra‐stable Imine‐based Covalent Organic Frameworks for Sulfuric acid Recovery: An Effect of Interlayer Hydrogen Bonding
    A. Halder, S. Karak, M. Addicoat, S. Bera, A. Chakraborty, S. Kunjattu, P. Pachfule, T. Heine, R. Banerjee
    Angewandte Chemie 130 (2018), 5899-5904


  • 3D Synergistically Active Carbon Nanofibers for Improved Oxygen Evolution
    Y. Zhu, Y. Jing, A. Vasileff, T. Heine, S.-Z. Qiao
    Adv. Energy Mater. (2017), 1602928

  • Advanced capabilities for materials modelling with Quantum ESPRESSO
    P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio Jr., A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni
    J. Phys.: Condens. Matter 29 (2017), 465901

  • Antimonene Oxides: Emerging Tunable Direct Bandgap Semiconductor and Novel Topological Insulator
    S. Zhang, W. Zhou, Y. Ma, J. Ji, B. Cai, S. A. Yang, Z. Zhu, Z. Chen, H. Zeng
    Nano Lett. 17 (2017), 3434-3440

  • Capture of heavy hydrogen isotopes in a metal-organic framework with active Cu(I) sites
    I. Weinrauch, I. Savchenko, D. Denysenko, S. M. Souliou, H. Kim, M. Le Tacon, L. Daemen, Y. Cheng, A. Mavrandonakis, A. Ramirez-Cuesta, D. Volkmer, G. Schütz, M. Hirscher, T. Heine
    Nature Commun 8 (2017), 14496
    Pressemitteilung der Universität

  • Charging assisted structural phase transitions in monolayer InSe
    L. Kou, A. Du, Y. Ma, T. Liao, C. Chen
    Phys. Chem. Chem. Phys. 19 (2017), 22502-22508

  • Covalent Co–O–V and Sb–N Bonds Enable Polyoxovanadate Charge Control
    M. Rasmussen, C. Näther, J. van Leusen, P. Kögerler, L. Zhechkov, T. Heine, W. Bensch
    Inorg. Chem. 56 (2017), 7120

  • Deep eutectic solvents: similia similibus solvuntur?
    S. Zahn
    Phys. Chem. Chem. Phys. 19 (2017), 4041-4047

  • Defect healing and charge transfer mediated valley polarization in MoS2/MoSe2/MoS2 trilayer van der Waals heterostructures
    A. Surrente, D. Dumcenco, Z. Yang, A. Kuc, Y. Jing, T. Heine, Y.-C. Kung, D. Maude, A. Kis, P. Plochocka
    Nano Lett. 17 (2017), 4130-4136

  • Direct and Cluster-assisted dehydrogenation of Methane by Nb+ and Ta+. A Theoretical Investigation
    E. Sicilia, G. Mazzone, A. Perez-Gonzalez, J. Pirillo, A. Galano, T. Heine, N. Russo
    Phys. Chem. Chem. Phys. 19 (2017), 16178

  • Double Dirac Point Semimetal in Two-Dimensional Material: Ta2Se3
    Y. Ma, Y. Jing, T. Heine
    2D Mater. 4 (2017), 025111

  • Electronic structure and oxygen reduction on tunable [Ti(IV)Pc]2+ and Ti(II)Pc titanyl-phthalocyanines: A quantum chemical prediction
    J. De Lile, T. Heine, S. Zhou
    Computational Materials Science 129 (2017), 24-36

  • Explicit treatment of hydrogen bonds in the Universal Force Field: validation and application for Metal-Organic Frameworks, hydrates and host-guest complexes
    D. Coupry, M. Addicoat, T. Heine
    J. Chem. Phys. 147 (2017), 161705

  • GeP3: A small indirect band gap 2D crystal with high carrier mobility and strong interlayer quantum confinement
    Y. Jing, Y. Ma, Y. Li, T. Heine
    Nano Lett. 17 (2017), 1833-1838
    Pressemitteilung der Universität
    Artikel auf

  • High-Performance 2D p-Type Transistors Based on GaSe Layers: An Ab Initio Study
    A. Kuc, T. Cusati, E. Dib, A. Oliveira, A. Fortunelli, G. Iannaccone, T. Heine, G. Fiori
    Adv. Electron. Mater. 3 (2017), 1600399

  • Ionic Covalent Organic Frameworks: Design of a Charged Interface Aligned on 1D Channel Walls and Its Unusual Electrostatic Functions
    N. Huang, P. Wang, M. Addicoat, T. Heine, D. Jiang
    Angew. Chem., Int. Ed. 56 (2017), 4982-4986

  • Molecular Level Control of the Capacitance of Two-Dimensional Covalent Organic Frameworks: Role of Hydrogen Bonding in Energy Storage Materials
    S. Chandra, D. Chowdhury, M. Addicoat, T. Heine, A. Paul, R. Banerjee
    Chem. Mater. 29 (2017), 2074-2080

  • Nuclear quantum effects on adsorption of H2 and isotopologues on metal ions
    I. Savchenko, B. Gu, T. Heine, J. Jakowski, S. Garashchuk
    Chemical Physics Letters 670 (2017), 64-70 

  • Oxidation Mechanism of Arsenopyrite in the Presence of Water
    J. C. M. Silva, E. C. dos Santos, T. Heine, H. A. De Abreu, H. A. Duarte
    J. Phys. Chem. C 121 (2017), 26887-26894

  • Peering into the Mechanism of Low-Temperature Synthesis of Bronze-type TiO2 in Ionic Liquids
    P. Voepel, C. Seitz, J. M. Waack, S. Zahn, T. Leichtweiß, A. Zaichenko, D. Mollenhauer, H. Amenitsch, M. Voggenreiter, S. Polarz, B. M. Smarsly
    Cryst. Growth Des. 17 (2017), 5586-5601

  • Penta- and hexaorganostannate(IV) complexes based on O-heterocyclic ligands
    I. Gebauer, D. Gräsing, J. Matysik, S. Zahn, K. Zeckert
    Dalton Trans. 46 (2017), 8279-8285

  • Raman spectroscopy studies of the terahertz vibrational modes of a DUT-8 (Ni) metal–organic framework
    A. Krylov, A. Vtyurin, P. Petkov, I. Senkovska, M. Maliuta, V. Bon, T. Heine, S. Kaskel, E. Slyusareva
    Phys. Chem. Chem. Phys. 19 (2017), 32099-32104

  • Single-Layer Tl2O: A Metal-Shrouded 2D Semiconductor with High Electronic Mobility
    Y. Ma, A. Kuc, T. Heine
    J. Am. Chem. Soc. 139 (2017), 11694-11697

  • Structure and Fluxionality of B13+ Probed by Infrared Photodissociation Spectroscopy
    M. Fagiani, X. Song, P. Petkov, S. Debnath, S. Gewinner, W. Schöllkopf, T. Heine, A. Fielicke, K. Asmis
    Angew. Chem. Int. Ed. 56 (2017), 801-804
    Pressemitteilung der Universität

  • The effects of halogen elements on the opening of an icosahedral B12 framework
    L.-F. Gong, W. Li, E. Osorio, X.-M. Wu, T. Heine, L. Liu
    J. Chem. Phys. 147 (2017), 144302

  • Toward separation of hydrogen isotopologues by exploiting zero-point energy difference at strongly attractive adsorption site models
    T. Wulf, T. Heine
    Int. J. Quantum Chem. e25545 (2017)

  • Two-dimensional crystal CuS-electronic and structural properties
    A. Soares Jr., E. C. Dos Santos, A. Morales-García, T. Heine, H. A. De Abreu, H. A. Duarte
    2D Mater. 4 (2017), 015041

  • Two-Dimensional Haeckelite NbS2: A Diamagnetic High-Mobility Semiconductor with Nb4+ Ions
    Y. Ma, A. Kuc, Y. Jing, P. Philipsen, T. Heine
    Angew. Chem. Int. Ed. 56 (2017), 10214-10218

  • Two-dimensional sp2 carbon–conjugated covalent organic frameworks
    E. Jin, M. Asada, Q. Xu, S. Dalapati, M. Addicoat, M. Brady, H. Xu, T. Nakamura, T. Heine, Q. Chen, D. Jiang
    Science 357 (2017), 673-676

  • Two-Dimensional Topological Insulators: Progress and Prospects
    L. Kou, Y. Ma, Z. Sun, T. Heine, C. Chen
    J. Phys. Chem. Lett. 8 (2017), 1905-1919

  • Ultrathin layers of PdPX (X= S, Se): Two Dimensional Semiconductors for Photocatalytic Water Splitting
    Y. Jing, Y. Ma, Y. Wang, Y. Li, T. Heine
    Chem. Eur. J.  23 (2017), 13612-13616

  • Zn2+-Ion Sensing by Fluorescent Schiff Base Calix[4]arene Macrocycles
    S. Ullmann, R. Schnorr, M. Handke, C. Laube, B. Abel, J. Matysik, M. Findeisen, R. Rüger, T. Heine, B. Kersting
    Chem. Eur. J. 23 (2017), 3824-3827


  • Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding
    R. Rüger, T. Niehaus, E. van Lenthe, T. Heine, L. Visscher
    The Journal of Chemical Physics 145 (2016), 184102

  • Design of lateral heterostructure from arsenene and antimonene
    Q. Sun, Y. Dai, Y. Ma, N. Yin, W. Wei, L. Yu, B. Huang
    2D Mater. 3 (2016), 035017

  • 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. Wöll
    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. Mélix, 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-[PtII2(α-PW11O39)2]10- and Formation of the Metal-Metal-Bonded di-PtIII 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
    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 B12 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.

  • 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: 20.06.2018


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

Telefon: 0341 97-36401

Kerstin Schleinitz
Linnéstraße 2
04103 Leipzig

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

Universität Leipzig
Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie
Linnéstraße 2
04103 Leipzig