Publications

Articles in press

• 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. (2013) available online.

2013

• A Combined Pulsed Electron Paramagnetic Resonance Spectroscopic and DFT Analysis of the ¹³CO₂ and ¹³CO Adsorption in the Metal-Organic Framework Cu_2.97Zn_0.03(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.

2012

• Construction of Crystalline 2D Covalent Organic Frameworks with Remarkable Chemical (acid/base) Stability via Combined Reversible and Irreversible Route
  S. Kandambeth, A. Mallick, B. Lukose, M. V. Mane, T. Heine, R. Banerjee
  J. Am. Chem. Soc. 134 (2012) 19524–19527.
• A novel series of isoreticular metal organic frameworks: realizing metastable structures by liquid phase epitaxy
  J. Liu, B. Lukose, O. Shekhah, H. K. Arslan, P. Weidler, H. Gliemann, S. Bräse, S. Grosjean, A. Godt, X. Feng, K. Müllen, I.-B. Magdau, T. Heine, C. Wöll
  Scientific Reports 2 (2012) 921.
• CBe₅E^- (E = Al, Ga, In, Tl): planar pentacoordinate carbon in heptaatomic clusters
  A. C. Castro, G. Martinez-Guajardo, T. Johnson, J. M. Ugalde, Y. Wu, J. M. Mercero, T. Heine, K. J. Donald, G. Merino
  Phys. Chem. Chem. Phys. 14 (2012) 14764-14768.
• And yet it rotates: The starter for a molecular Wankel motor
  G. Merino and T. Heine
  Angew. Chem. Intl. Ed. 51 (2012) 10226-10227. Angew. Chem. 124 (2012) 10372-10373.
• Mechanical, Electronic and Adsorption Properties of Porous Aromatic Frameworks
  B. Lukose, M. Wahiduzzaman, A. Kuc, T. Heine
  J. Phys. Chem. C 116 (2012) 22878–22884.
• Niobium-Chloride octahedral clusters as building units for larger frameworks
  A. Kuc, T. Heine, T. Mineva
  Struct. Chem. 23 (2012) 1357-1367.
• From icosahedron to a plane: flattening dodecaiodo-dodecaborate by successive stripping of iodine
  P. Farras, N. Vankova, L. Liu Zeonjuk, J. Warneke, T. Dülcks, T. Heine, C. Viñas, F. Teixidor, D. Gabel
  Chemistry Eur. J. 18 (2012) 13208–13212.
• Tuning Magnetism and Electronic Phase Transitions by Strain and Electric Field in Zigzag MoS₂ Nanoribbons
  L. Kou, C. Tang, Y. Zhang, T. Heine, C. Chen, T. Frauenheim
  J. Chem. Phys. Lett. 3 (2012) 2934−2941.
• Hydrogen Physisorption on Carbon Foams upon Inclusion of Many-Body and Quantum Delocalization Effects
  A. Martinez-Mesa, L. Zhechkov, S. Yurchenko, T. Heine, G. Seifert, J. Rubayo Soneira
  J. Phys. Chem. C 116 (2012) 19543–19553.
• Novel characterization of the adsorption sites in large pore Metal-Organic Frameworks: Combination of X-ray powder diffraction and thermal desorption spectroscopy
  A. Soleimani-Dorcheha, R. E. Dinnebier, A. Kuc, O. Magdysyuk, F. Adams, D. Denysenko, T. Heine, D. Volkmer, W. Donner, M. Hirscher
  Phys. Chem. Chem. Phys. 14 (2012) 12892-12897.
• Efficient quantum simulations of metals within the Г-point approximation: Application to carbon and
  inorganic 1D and 2D materials
  M. Ghorbani-Asl, R. Juarez Mosqueda, A. Kuc, T. Heine
  J. Chem. Theory Comput. 8 (2012) 2888-2895.
• Defects in MOFs: A thorough characterization
  P. St. Petkov, G. N. Vayssilov, J. Liu, O. Shekhah, Y. Wang, C. Wöll, T. Heine
  Chem. Phys. Chem. 13 (2012) 2025-2029.
• ²⁹Si NMR Shielding Tensors in Triphenylsilanes – ²⁹Si Solid State NMR Experiments and DFT-IGLO Calculations
  E. Brendler, T. Heine, W. Seichter, J. Wagler, R. Witter
  Z. Allg. Anorg. Chem. 638 (2012) 935-944.
• What Is the Maximum Coordination Number in a Planar Structure?
  T. Heine and G. Merino
  Angew. Chem. Intl. Ed. 51 (2012) 4275-4276. Angew. Chem. 124 (2012) 4349-4350.
• Clay Mineral Nanotubes: Stability, Structure and Properties
  H. A. Duarte, M. P. Lourenco, T. Heine, L. Guimaraes In: Stoichiometry and Materials Science - When numbers matter, Dr. Alessio Innocenti (Ed.), InTech 2012, ISBN: 978-953-51-0512-1
  Clay Mineral Nanotubes: Stability, Structure and Properties
• Noncovalent Bifunctional Organocatalysts: Powerful Tools for Contiguous Quaternary-Tertiary Stereogenic Carbon Formation, Scope and Origin of Enantioselectivity
  T. C. Nugent, A. Sadiq, A. Bibi, T. Heine, L. Liu Zeonjuk, N. Vankova, B. S. Bassil
  Chemistry Eur. J. 18 (2012) 4088-4098.
• From Layers to Nanotubes of Transition Metal Disulfides TMS₂
  N. Zibouche, A. B. Kuc, T. Heine
  Eur. Phys. J. B 85 (2012) 49.
• The induced magnetic field
  R. Islas, T. Heine, G. Merino
  Acc. Chem. Res. 45 (2012) 215-228.
• Structural properties of Metal-Organic Frameworks within the Density-Functional based Tight-Binding method
  B. Lukose, B. Supronowicz, P. St. Petkov, J. Frenzel, A. B. Kuc, G. Seifert, G. N. Vayssilov, T. Heine
  phys. stat. sol. (b) 249 (2012) 335-342.

2011

• Influence of quantum effects on the physisorption of molecular hydrogen in model carbon foams
  A. Martinez-Mesa, S. Yurchenko, S. Patchkovskii, T. Heine, G. Seifert
  J. Chem. Phys. 135 (2011) 214701.
• Polyoxomolybdo-bis-phosphonates: Examples Incorporating Ethylidene-Pyridines
  A. Banerjee, F. Raad, N. Vankova, B. Bassil, T. Heine, U. Kortz
  Inorg. Chem. 50 (2011) 11667-11675.
• Evidence for Fe²⁺ in Wurtzite coordination: iron doping stabilizes ZnO nanoparticles
  J. Xiao, A. Kuc, S. Pokhrel, M. Schowalter, S. Porlapalli, A. Rosenauer, T. Frauenheim, L. Mädler, L.G.M. Pettersson, T. Heine
  Small 7 (2011) 2879–2886.
• Influence of quantum confinement on the electronic structure of the transition metal sulfide TMS₂
  A. Kuc, N. Zibouche, T. Heine
  Phys. Rev. B 83 (2011) 245213.
• Unravelling phenomenon of internal rotation in B₁₃⁺ through chemical bonding analysis
  G. Martínez-Guajardo, A. P. Sergeeva, A. I. Boldyrev, T. Heine, J. M. Ugalde, G. Merino
  Chem. Commun. 47 (2011) 6242-6244.
• Stannylene or Metallastanna(IV)-ocane - A Matter of Formalism.
  E. Brendler, E. Wächtler, T. Heine, L. Zhechkov, T. Langer, R. Pöttgen, A. F. Hill, J. Wagler
  Angew. Chem. Intl. Ed. 50 (2011) 4696-4700. Angew. Chem. 123 (2011) 4793-4797.
• Poly(perfluoroalkylation) of Metallic Nitride Fullerenes Reveals Addition-Pattern Guidelines: Synthesis and Characterization of Sc₃N@C₈₀(CF₃)₁₀ and Sc₃N@C₈₀(CF₃)₁₂ and Their Radical Anions
  N. B. Shustova, D. V. Peryshkov, I. V. Kuvychko, Y.-S. Chen, M. A. Mackey, C. E. Coumbe, T. Heine, J. P. Phillips, S. Stevenson, L. Dunsch, A. A. Popov, S. H. Strauss, O. V. Boltalina
  J. Am. Chem. Soc. 133 (2011) 2672-2690.
• Book review: "Absolutely Small - How Quantum Theory Explains Our Everyday World" by Michael D. Fayer.
  T. Heine
  Angew. Chem. Intl. Ed. 50 (2011) 349-355. Angew. Chem. 123 (2011) 365-366.
• The Structure of Layered Covalent-Organic Frameworks
  B. Lukose, A. Kuc, T. Heine
  Chemistry Eur. J. 17 (2011) 2388-2392.

2010

• Poly(methimazolyl)silanes: Syntheses and Molecular Structures
  J. Wagler, T. Heine, A. F. Hill
  Organometallics 29 (2010) 5607-5613.
• CAl₄Be and CAl₃Be₂^-: Global minima with a planar pentacoordinate carbon atom
  J. O. C. Jimenez-Halla, Y.-B. Wu, Z.-X. Wang, R. Islas, T. Heine, G. Merino
  Chem. Commun. 46 (2010) 8776-8778.
• On the reticular construction concept of covalent organic frameworks
  B. Lukose, A. Kuc, J. Frenzel, T. Heine
  Beilstein J. Nanotechnology 1 (2010) 60-70.
• Ylenes in the M^II-->Si^IV (M = Sn, Ge, Si) Coordination Mode
  J. Wagler, E. Brendler, T. Langer, R. Pöttgen, T. Heine, L. Zhechkov
  Chemistry Eur. J. 16 (2010) 13429–13434.
• Noble Metalate Bowl: The Polyoxo-6-Vanado(V)-7-Palladate(II) [Pd₇V₆O₂₄(OH)₂]^<6-
  N. V. Izarova, N. Vankova, A. Banerjee, G. B. Jameson, T. Heine, U. Kortz
  Angew. Chem. Intl. Ed. Engl. 49 (2010) 7807–7811 , Angew. Chem. 122 (2010) 7975-7980.
• B₁₉^-: An Aromatic Wankel Motor
  J. O. C. Jiménez-Halla, R. Islas, T. Heine, G. Merino
  Angew. Chem. Intl. Ed. Engl. 49 (2010) 5668 - 5671, Angew. Chem. 122 (2010) 5803-5806.
• Structural and electronic properties of graphene nanoflakes
  A. Kuc, T. Heine
  Phys. Rev. B 81 (2010) 085430
• Polyoxometalates Made of Gold: The Polyoxoaurate [Au^III₄As^V₄O₂₀]^8-
  N. V. Izarova, N. Vankova, T. Heine, R. N. Biboum, B. Keita, L. Nadjo, U. Kortz
  Angew. Chem. Intl. Ed. Engl. 10 (2010) 1886-1889 Angew. Chem. 10 (2010) 1930-1933.
• A Distorted Trigonal Antiprismatic Cationic Silicon Complex with Ureato Ligands: Syntheses, Crystal Structures and Solid State ²⁹Si NMR Properties
  D. Schöne, D. Gerlach, C. Wiltzsch, E. Brendler, T. Heine, E. Kroke, J. Wagler
  Eur. J. Inorg. Chem. (2010) 461-467

2009

• NMR Chemical Shifts of Metal Centers in Polyoxometalates: Relativistic DFT Predictions
  N. Vankova, T. Heine, U. Kortz
  Eur. J. Inorg. Chem. (2009) 4102-4108
• Quantized liquid density-functional theory for hydrogen adsorption in nanoporous materials
  T. Heine, S. Patchkovskii
  Phys. Rev. E 80 (2009) 031603
• Density-Functional Based Tight-Binding: an Approximate DFT Method
  A. F. Oliveira, G. Seifert, T. Heine, H. A. Duarte
  J. Braz. Chem. Soc.  20 (2009) 1193-1205
• Shielding Nanowires and Nanotubes with Imogolite: A Route to Nanocables
  A. Kuc, T. Heine
  Adv. Materials 21 (2009) 4353-4356
• A Pentacoordinate Chlorotrimethylsilane Derivative: A very Polar Snapshot of a Nucleophilic Substitution and its Influence on ²⁹Si Solid State NMR Properties
  E. Brendler, T. Heine, A. F. Hill, J. Wagler
  Z. Anorg. Allg. Chem. 635 (2009) 1300-1305
• Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: Application to polycyclic aromatic hydrocarbon clusters
  M. Rapacioli, F. Spiegelman, D. Talbi, T. Mineva, A. Goursot, T. Heine, G. Seifert
  J. Chem. Phys. 130 (2009) 244304

2008

• Nanolubrication: How Do MoS₂-Based Nanostructures Lubricate?
  M. Stefanov, A. N. Enyashin, T. Heine, G. Seifert
  J. Phys. Chem. C 112 (2008) 17764-17767
• H₂ Adsorption in Metal-Organic Frameworks: Dispersion or electrostatic interactions?
  A. Kuc, T. Heine, G. Seifert, H. A. Duarte
  Chemistry Eur. J. 14 (2008) 6597-6600.
• Adiabatic Corrections to Density Functional Theory Energies and Wave Functions
  J. R. Mohallem, T. de O. Coura, L. G. Diniz, G. de Castro, D. Assafrao, T. Heine
  J. Phys. Chem. A 112 (2008) 8896-8901.
• On the nature of the interaction between H₂ and metal-organic frameworks
  A. Kuc, T. Heine, G. Seifert, H. A. Duarte
  Theor. Chem. Acc. 120 (2008) 543-550.
• Pentadienyl complexes of alkali metals: Structure and bonding
  E. Cerpa, F. J. Tenorio, M. Contreras, M. Villanueva, H. I. Beltran, T. Heine, K. J. Donald, G. Merino
  Organometallics 27 (2008) 827-833.
• Palladastannatrane - a Pd-II -> Sn-IV Dative Bond
  J. Wagler, A. F. Hill, T. Heine
  Eur. J. Inorg. Chem. 27 (2008) 4225-4229.

2007

• Imogolite nanotubes: Stability, electronic, and mechanical properties
  L. Guimaraes, A. N. Enyashin, J. Frenzel, T. Heine, H. A. Duarte, G. Seifert
  ACS Nano 1 (2007) 362-368
• Borazine: to be or not to be aromatic
  R. Islas, E. Chamorro, J. Robles, T. Heine, J. C. Santos, G. Merino
  Structural Chemistry 18 (2007) 833-839
• Boron rings enclosing planar hypercoordinate group 14 elements
  R. Islas, T. Heine, K. Ito, P. v. R. Schleyer, G. Merino
  J. Am. Chem. Soc. 129 (2007) 14767-14774
• Study of angiotensin-(1-7) vasoactive peptide and its beta-cyclodextrin inclusion complexes: Complete sequence-specific NMR assignments and structural studies
  I. Lula, A. L. Denadai, J. M. Resende, F. B. de Sousa, G. F. de Lima, D. Pilo-Veloso, T. Heine, H. A. Duarte, R. A. S. Santos, R. D. Sinisterra
  Peptides 28 (2007) 2199-2210
• Evaluation of the adsorption free energy of light guest molecules in nanoporous host structures
  S. Patchkovskii, T. Heine
  Phys. Chem. Chem. Phys. 9 (2007) 2697-2705
• Structure and Dynamics of beta-Cyclodextrin in Aqueous Solution at the Density-Functional Tight Binding Level
  T. Heine, H. F. Dos Santos, S. Patchkovskii, H. A. Duarte
  J. Phys. Chem. A 11 (2007) 5648-5654
• Structure and Electron Delocalization in Al₄^2- and Al₄^4-
  R. Islas, T. Heine, G. Merino
  J. Chem. Theory Comput. 3 (2007) 775 - 781
• Car-Parrinello treatment for an approximate DFT method
  M. Rapacioli, R. Barthel, T. Heine, G. Seifert
  J. Chem. Phys. 126 (2007) 124103
• Hydrogen sieving and storage in fullerene intercalated graphite
  A. Kuc, L. Zhechkov, S. Patchkovskii, G. Seifert, T. Heine
  Nano Letters 7 (2007), 1-5
• Computersimulationen: Struktur, Dynamik und Eigenschaften von Nanostrukturen
  T. Heine, G. Seifert
  Wiss. Z. TU Dresden 56 (2007) 25-30
• Dianion of Pyrrole-2-N-(o-hydroxyphenyl)carbaldimine as an Interesting Tridentate (ONN) Ligand System in Hypercoordinate Silicon Complexes
  D. Gerlach, E. Brendler, T. Heine, J. Wagler
  Organometallics 26 (2006), 234-240
• Electronic structure and reactivity of aromatic metal clusters
  P. González, J. Poater, G. Merino, T. Heine, M. Solà, J. Robles
  Theoretical and Computational Chemistry Series; Eds. A. Toro-Labbé, Elsevier, The Netherlands, 2006
• Sigma and Pi contributions to the induced magnetic field: indicators for the mobility of electrons in molecules
  T. Heine, R. Islas, G. Merino
  J. Comp. Chem. 28 (2007) 362-372
• Recent Advances in Planar Tetracoordinate Carbon Chemistry
  G. Merino, M. A. Mendez-Rojas, A. Vela, T. Heine
  J. Comp. Chem. 28 (2007) 302-309

2006

• Proton magnetic shielding tensor in benzene - from the individual molecule to the crystal
  T. Heine, C. Corminboeuf, G. Grossmann, U. Haeberlen
  Angewandte Chemie International Edition in English 45 (2006), 7292-7295
• C₂₈ fullerites - Structure, electronic properties and intercalates
  A. N. Enyashin, S. Gemming, T. Heine, G. Seifert, L. Zhechkov
  Phys. Chem. Chem. Phys. 8 (2006), 3320-3325
• Structure, stability and electronic properties of the composite Mo_1-xNb_xS₂ nanotubes
  V. V. Ivanovskaya, T. Heine, S. Gemming, G. Seifert
  Phys. Stat. Sol. (b) 243 (2006) 1757-1764
• On the Mechanical Behavior of Tungsten Disulfide Nanotubes under Axial Tension and Compression
  I. Kaplan-Ashiri, S. R. Cohen, K. Gartsman, R. Rosentsveig, V. Ivanovskaya, T. Heine, G. Seifert, H. D. Wagner, R. Tenne
  Proc. Natl. Acad. Sci. USA 103 (2006) 523-528
• Theoretical study of the propagation barrier of ethylene polymerization with TiR₂ (R = OCH₃ or CN): The importance of the beta-agostic interactions
  H. A. de Abreu, W. B. de Almeida, H. A. Duarte, G. Fischer, T. Heine, G. Merino, G. Seifert
  J. Mol. Struc. (THEOCHEM) 762 (2006) 9-15
• Structural model of arsenic (III) adsorbed on gibbsite based on DFT calculations
  A. F. Oliveira, A. C. Q. Ladeira, V. S. T. Ciminelli, T. Heine, H. A. Duarte
  J. Mol. Struc. (THEOCHEM) 762 (2006) 17-23
• Physisorption of N₂ on graphene platelets: An ab initio study.
  L. Zhechkov, T. Heine, G. Seifert
  Int. J. Quantum Chem. 106 (2006) 1375-1382
• Orbital hardness tensors from Hydrogen through Xenon from Kohn-Sham perturbed orbitals
  T. Mineva, T. Heine
  Int. J. Quantum Chem. 106 (2006) 1396-1405

2005

• Molecular Dynamics simulations of H₂O with sites of Cu^I-FAU and Cu^II-FAU
  D. Berthomieu, S. Krishnamurty, T. Heine, A. Goursot
  'Studies of Surface Science and Catalysis', vol. 158, J. Cejka, N. Zilkova, P. Nachtigall Eds., Elsevier B. V. (2005) pp. 655-662
• The magnetic shielding function of molecules and pi electron delocalization
  T. Heine, C. Corminboeuf, G. Seifert
  Chem. Rev. 105 (2005) 3889-3910
• Description of Electron Delocalization via the Analysis of Molecular Fields
  G. Merino, A. Vela, T. Heine
  Chem. Rev. 105 (2005) 3812-3841
• Density-functional based molecular dynamics simulations of molten salts
  S. Hazebroucq, T. Heine, S. Gemming, G. Seifert, G. S. Picard, C. Adamo
  J. Chem. Phys. 123 (2005) 134510
• DFTxTB - a unified quantum-mechanical hybrid method
  H. A. Duarte, T. Heine, G. Seifert
  Theor. Chem. Acc. 114 (2005) 68-75
• An Efficient A Posteriori Treatment for Dispersion Interaction in Density Functional-Based Tight Binding
  L. Zhechkov, T. Heine, S. Patchkovskii, G. Seifert, H. A. Duarte
  J. Chem. Theor. Comp. 1 (2005) 841-847
• ¹³C NMR pattern of Sc₃N@C₆₈ - structural assignment of the first fullerene with adjacent pentagons.
  U. R. Reveles, T. Heine, A. M. Köster
  J. Phys. Chem. A 109 (2005) 7068-7072
• Graphene nanostructures as tunable storage media for molecular hydrogen
  S. Patchkovskii, J. Tse, S. Yurchenko, L. Zhechkov, T. Heine, G. Seifert
  Proc. Natl. Acad. Sci. USA 102 (2005) 10439-10444
• Hyperdiamond and hyperlonsdaleit : Possible crystalline phases of fullerene C₂₈.
  G. Seifert, A. N. Enyashin, T. Heine
  Phys. Rev. B 72 (2005) 012102
• Molecular Dynamics Study of the Mechanical and Electronic Properties of Carbon Nanotubes
  V. Ivanovskaya, N. Ranjan, T. Heine, G. Merino, G. Seifert
  Small 1 (2005) 399-402
• Structural and Electronic Properties of Bulk Gibbsite and Gibbsite Surfaces
  J. Frenzel, A. F. Oliveira, H. A. Duarte, T. Heine, G. Seifert
  Z. Anorg. Allg. Chemie 631 (2005) 1267-1271
• Planar Tetracoordinate Carbons in Cyclic Hydrocarbons
  N. Perez, T. Heine, R. Barthel, G. Seifert, A. Vela, M. A. Mendez-Rojas, G. Merino
  Org. Letters 7 (2005) 1509-1512
• The proton nuclear magnetic shielding tensors in biphenyl: Experiment and theory
  F. Schönborn , H. Schmitt , H. Zimmermann , U. Haeberlen , C. Corminboeuf , G. Großmann, T. Heine
  J. Magn. Res. 175 (2005) 52-64
• Direct Tensile Tests of Individual WS₂ Nanotubes
  I. Kaplan-Ashiri, S. R. Cohen, K. Gartsman, R. Rosentsveig, V. Ivanovskaya, T. Heine, G. Seifert, H. D. Wagner, R. Tenne
  Materials Science Forum Vols. 475-579 (2005) 4097-4102

2004

• Fullerenes
  T. Heine
  in: 'Calculation of NMR and EPR parameters: Theory and Applications', M. Kaupp, M. Bühl, V. G. Malkin Eds., Wiley-VCH (2004), pp. 409-421
• Aromaticity indices from magnetic shieldings
  Z. Chen, T. Heine, P. v. R. Schleyer, D. Sundholm
  in: 'Calculation of NMR and EPR parameters: Theory and Applications', M. Kaupp, M. Bühl, V. G. Malkin Eds., Wiley-VCH (2004) pp. 395-408
• Semiempirical Methods for the calculation of NMR chemical shifts
  T. Heine, G. Seifert
  in: `Calculation of NMR and EPR parameters: Theory and Applications', M. Kaupp, M. Bühl, V. G. Malkin Eds., Wiley-VCH (2004) pp. 141-152
• The Smallest Fullerence C₂₀: From Monomer to Oligomers and Solid States
  Z. Chen, T. Heine, H. Jiao, W. Thiel, P. v. R. Schleyer
  Chemistry - A European Journal, 10 (2004) 963-970
• Tunable Discotic Building Blocks for Liquid Crystalline Displays
  S. Gemming, M. Schreiber, W. Thiel, T. Heine, G. Seifert, H. A. de Abreu, H. A. Duarte
  J. Luminescence 108 (2004) 143-147
• Induced magnetic fields in aromatic [n]-annulenes - interpretation of NICS tensor components
  C. Corminboeuf, T. Heine, P. v. R. Schleyer, G. Seifert
  Phys. Chem. Chem. Phys. 6 (2004) 273-276
• Antiaromaticity in Bare Deltahedral Silicon Clusters Satisfying Wade's and Hirsch's Rules: An Apparent Correlation of Antiaromaticity with High Symmetry
  B. King, C. Corminboeuf, T. Heine, P. v. R. Schleyer
  J. Am. Chem. Soc. 126 (2004) 430-431
• Aromaticity of four-membered-ring 6 pi-electron systems: N₂S₂ and Li₂C₄H₄
  Y. Jung, T. Heine, P. v. R. Schleyer, M. Head-Gordon
  J. Am. Chem. Soc. 126 (2004) 3132-3138
• Hydrogen storage by physisorption on nanostructured graphite platelets
  T. Heine, L. Zhechkov, G. Seifert
  Phys. Chem. Chem. Phys. 6 (2004) 980-984
• ¹³C NMR fingerprint characterises time-averaged structure of Sc₃N@C ₈₀ endohedral fullerene
  T. Heine, K. Vietze, G. Seifert
  Magn. Res. Chem. 42 (2004) 199-201
• The Induced Magnetic Field in Cyclic Molecules
  G. Merino, T. Heine, G. Seifert
  Chemistry - A European Journal 10 (2004) 4367-4371
• Efficient computation of orbitally resolved hardness and softness within density functional theory
  T. Mineva, T. Heine
  J. Phys. Chem. A 108 (2004) 11086-11091
• D_5h C₅₀ fullerene: A building block for oligomers and solids?
  L. Zhechkov, T. Heine, G. Seifert
  J. Phys. Chem. A 108 (2004) 11733-11739
• Design of Molecules Containing a Planar Tetracoordinate [C(C₄)] Skeleton
  G. Merino, M. A. Mendez-Rojas, H. L. Beltran, C. Corminboeuf, T. Heine, A. Vela
  J. Am. Chem. Soc. 126 (2004) 16160-16169

2003

• Do all-metal antiaromatic clusters exist?
  Z. F. Chen, C. Corminboeuf, T. Heine, J. Bohmann, P. v. R. Schleyer
  J. Am. Chem. Soc. 125 (2003) 13930-13931
• Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals
  C. Corminboeuf, T. Heine, J. Weber
  Phys. Chem. Chem. Phys 5 (2003) 246
• Sigma Antiaromaticity in Cyclobutane, Cubane, and Other Molecules with Saturated Four-Memebered Rings.
  D. Moran, M. Manoharan, T. Heine, P. v. R. Schleyer
  Org. Lett. 5 (2003) 23
• Nuclear magnetic resonance chemical shifts and paramagnetic field modifications in La₂CuO₄
  S. Renold, T. Heine, J. Weber, P. F. Meier
  Phys. Rev. B 67 (2003) 024501
• The Change of Aromaticity along a Diels-Alder Reaction Path
  C. Corminboeuf, T. Heine, J. Weber
  Org. Lett. 5 (2003) 1127
• Influence of Dynamics on the Structure and NMR Chemical Shift of a Zeolite Precursor
  S. Krishnamurty, T. Heine, A. Goursot
  J. Phys. Chem. B 107 (2003) 5728
• Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts
  T. Heine, P. v. R. Schleyer, C. Corminboeuf, G. Seifert, R. Reviakine, J. Weber
  J. Phys. Chem. A 107 (2003) 6470
• Molekulare Bewegung
  G. Fischer, S. Gemming, T. Heine, G. Seifert, K. Vietze
  Wiss. Z. Techn. Univers. Dresden 52 (2003) 11

2002

• ²⁹Si NMR chemical shifts of silane derivatives
  C. Corminboeuf, T. Heine, J. Weber
  Chem. Phys. Lett. 357 (2002) 1
• Dynamics of carbon clusters: Chemical equilibration of rings and bicyclic rings
  T. Heine, F. Zerbetto
  Chem. Phys. Lett. 358 (2002) 359
• ¹³C NMR patterns of C₃₆H_2x fullerene hydrides
  C. Corminboeuf, P. W. Fowler, T. Heine
  Chem. Phys. Lett. 361 (2002) 405

2001

• 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

2000

• Nanoindentation of silicon surfaces: Molecular-dynamics simulations of atomic force microscopy
  R. Astala, M. Kaukonen, R. M. Nieminen, T. Heine
  Phys. Rev. B 61 (2000) 2973.
• The Encapsulation of Trimetallic Nitride Clusters in Fullerene Cages
  H. C. Dorn, S. Stevenson, J. Craft, F. Cromer, J. Duchamp, G. Rice, T. Glass, K. Harich, P. W. Fowler, T. Heine, E. Hajdu, R. Bible, M. M. Olmstead, K. Maitra, A. J. Fisher, A. L. Balch
  Electronic properties of Novel Materials - Science and Technology of Molecular Nanostructures, Eds. H. Kuzmany, J. Fink M. Mehring, S. Roth, Singapore press, (2000), p. 135
• Homonuclear bonds in BN clusters?
  P. W. Fowler, K. M. Rogers, T. Heine, G. Seifert
  Electronic properties of Novel Materials - Science and Technology of Molecular Nanostructures, Eds. H. Kuzmany, J. Fink M. Mehring, S. Roth, Singapore press, (2000), p. 170.
• Structures, Energetics and Electronic Properties of Complex III-V Semiconductor Systems
  M. Haugk, J. Elsner, Th. Frauenheim, T. E. M. Staab, C. D. Latham,R. Jones, H. S. Leipner, T. Heine, G. Seifert, M. Sternberg
  Phys. Stat. Sol. (b) 217 (2000) 473.
• Modelling the ¹³C NMR chemical shifts of C₈₄ fullerenes
  T. Heine, M. Bühl, P. W. Fowler, G. Seifert
  Chem. Phys. Lett. 316 (2000) 373
• ¹³C NMR patterns of odd-numbered C₁₁₉ fullerenes
  T. Heine, F. Zerbetto, G. Seifert, P. W. Fowler
  J. Phys. Chem. A 104 (2000) 3865
• Competition between Even and Odd Fullerenes: C₁₁₈, C₁₁₉, and C₁₂₀
  P. W. Fowler, T. Heine, F. Zerbetto
  J. Phys. Chem. A 104 (2000) 9625
• A stable non-classical metallofullerene family
  S. Stevenson, P. W. Fowler, T. Heine, J. C. Duchamp, G. Rice, T. Glass, K. Harich, E. Hajdu, R. Bible, H. C. Dorn
  Nature 408 (2000) 428.

1999

• A parallel code for a self-consistent charge density functional based tight binding method: Total energy calculations for extended systems
  M. Haugk, J. Elsner, T. Heine, T. Frauenheim, G. Seifert
  Comp. Mat. Science 13 (1999) 239
• C₃₆, a hexavalent building block for fullerene compounds and solids
  P. W. Fowler, T. Heine, K. M. Rogers, G. Seifert, J. P. B. Sandall, F. Zerbetto
  Chem. Phys. Lett. 300 (1999) 369.
• Structural and energetic parallels between hydrogenated and fluorinated fullerenes: C₃₆X₆
  T. Heine, P. W. Fowler, K. M. Rogers, G. Seifert
  J. Chem. Soc., Perkin Trans. 2 (1999) 19.
• C₃₆: from dimer to bulk
  T. Heine, P. W. Fowler, G. Seifert
  Solid State Comm. 111 (1999) 19.
• Pentagon adjacency as a determinant of fullerene stability
  E. Albertazzi, C. Domene, P. W. Fowler, T. Heine, G. Seifert, V. Van Alsenoy, F. Zerbetto
  Phys. Chem. Chem. Phys. 1 (1999) 2913.
• Valencies of a small fullerene: structures and energetics of C₂₄
  P. W. Fowler, T. Heine, A. Troisi
  Chem. Phys. Lett. 312 (1999) 77
• A tight-binding treatment for ¹³C NMR spectra of fullerenes
  T. Heine, P. W. Fowler, G. Seifert, F. Zerbetto
  J. Phys. Chem. A 103 (1999) 8738

1998

• Computersimulationen zur Strukturbestimmung und zur Dynamik grosser Moleklüle, Cluster und Festkörper
  T. Heine, O. Knospe, R. Schmidt, G. Seifert
  Wiss. Z. Techn. Univers. Dresden 47 (1998) 39

1996

• Energetics of Fullerenes with Four-Membered Rings
  P. W. Fowler, T. Heine, D. E. Manolopoulos,G. Orlandi, R. Schmidt, G. Seifert, F. Zerbetto
  J. Phys. Chem. 100 (1996) 6984
• Energetics of fullerenes with heptagonal rings
  P. W. Fowler, T. Heine, D. Mitchell, G. Orlandi, R. Schmidt, G. Seifert, F. Zerbetto
  J. Chem. Soc., Faraday Trans. 92 (1996) 2203
• Boron-nitrogen analogues of the fullerenes: The isolated square rule
  P. W. Fowler, T. Heine, D. Mitchell, R. Schmidt, G. Seifert
  J. Chem. Soc., Faraday Trans. 92 (1996) 2197
• Computer Simulations for the Structure and Dynamics of large Molecules, Clusters and Solids
  G. Seifert, T. Heine, O. Knospe, R. Schmidt
  Lecture Notes in Computer Science Springer-Verlag 1067 (1996) 393