All Stories

  1. Revealing unusual chemical bonding in planar hyper-coordinate Ni2Ge and quasi-planar Ni2Si two-dimensional crystals

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Thomas Heine

  2. Structure, Stability, and Infrared Spectrum of Capped Carbon Cones: A DFTB Study

    Article • The Journal of Physical Chemistry C, October 2014, American Chemical Society (ACS)

    Professor Thomas Heine

  3. AuToGraFS: Automatic Topological Generator for Framework Structures

    Article • The Journal of Physical Chemistry A, September 2014, American Chemical Society (ACS)

    Professor Thomas Heine

  4. ChemInform Abstract: The Mixed Gold‐Palladium Polyoxo‐Noble‐Metalate [NaAuIII4PdII8O8 (AsO4)8]11‐.

    Article • ChemInform, September 2014, Wiley

    Professor Thomas Heine

  5. Transition-metal dichalcogenide bilayers: Switching materials for spintronic and valleytronic applications

    Article • Physical Review B, September 2014, American Physical Society (APS)

    Professor Thomas Heine

  6. Hexagonale Übergangsmetallchalkogenid‐Nanoflocken mit ausgeprägtem lateralen Quanten‐Confinement

    Article • Angewandte Chemie, September 2014, Wiley

    Professor Thomas Heine

  7. ChemInform Abstract: B182‐: A Quasi‐Planar Bowl Member of the Wankel Motor Family.

    Article • ChemInform, September 2014, Wiley

    Professor Thomas Heine

  8. Hydrogen adsorption in metal-organic frameworks: The role of nuclear quantum effects

    Article • The Journal of Chemical Physics, August 2014, American Institute of Physics

    Professor Thomas Heine

  9. Transition‐metal dichalcogenides for spintronic applications

    Article • Annalen der Physik, August 2014, Wiley

    Professor Thomas Heine

  10. Grand Challenges in Computational Materials Science: From Description to Prediction at all Scales

    Article • Frontiers in Materials, July 2014, Frontiers

    Professor Thomas Heine

  11. How Counterions Affect the Solution Structure of Polyoxoaurates: Insights from UV/Vis Spectral Simulations and Electrospray Mass Spectrometry

    Article • European Journal of Inorganic Chemistry, July 2014, Wiley

    Professor Thomas Heine

  12. Electromechanical Properties of Carbon Nanotubes

    Article • The Journal of Physical Chemistry C, June 2014, American Chemical Society (ACS)

    Professor Thomas Heine

  13. The Mixed Gold–Palladium Polyoxo‐Noble‐Metalate [NaAuIII4PdII8O8(AsO4)8]11−

    Article • Chemistry - A European Journal, June 2014, Wiley

    Professor Thomas Heine

  14. 7-Azaindol-1-yl(organo)silanes and Their PdCl2 Complexes: Pd-Capped Tetrahedral Silicon Coordination Spheres and Paddlewheels with a Pd–Si Axis

    Article • Organometallics, May 2014, American Chemical Society (ACS)

    Professor Thomas Heine

  15. Electromechanical Properties of Small Transition-Metal Dichalcogenide Nanotubes

    Article • Inorganics, April 2014, MDPI AG

    Professor Thomas Heine

  16. Stabilization Mechanism of ZnO Nanoparticles by Fe Doping

    Article • Physical Review Letters, March 2014, American Physical Society (APS)

    Professor Thomas Heine

  17. Nanotubes With Well-Defined Structure: Single- and Double-Walled Imogolites

    Article • The Journal of Physical Chemistry C, March 2014, American Chemical Society (ACS)

    Professor Thomas Heine

  18. Mehr als MoS2: zweidimensionale Edelmetalldichalkogenide

    Article • Angewandte Chemie, February 2014, Wiley

    Professor Thomas Heine

  19. Two Dimensional Materials Beyond MoS2: Noble‐Transition‐Metal Dichalcogenides

    Article • Angewandte Chemie International Edition, February 2014, Wiley

    Professor Thomas Heine

  20. Nanoporous Designer Solids with Huge Lattice Constant Gradients: Multiheteroepitaxy of Metal–Organic Frameworks

    Article • Nano Letters, February 2014, American Chemical Society (ACS)

    Professor Thomas Heine

  21. Extension of the Universal Force Field to Metal–Organic Frameworks

    Article • Journal of Chemical Theory and Computation, January 2014, American Chemical Society (ACS)

    Professor Thomas Heine

  22. Highly Effective Hydrogen Isotope Separation in Nanoporous Metal–Organic Frameworks with Open Metal Sites: Direct Measurement and Theoretical Analysis

    Article • ACS Nano, January 2014, American Chemical Society (ACS)

    Professor Thomas Heine

  23. Pyridine-2-thiolate bridged tin–palladium complexes with Sn(PdN2Cl2), Sn(PdN2S2), Sn(PdN2C2) and Sn(Pd2N4) skeletons

    Article • Chemical Communications, January 2014, Royal Society of Chemistry

    Professor Thomas Heine

  24. CO2 reduction at low overpotential on Cu electrodes in the presence of impurities at the subsurface

    Article • Journal of Materials Chemistry A, January 2014, Royal Society of Chemistry

    Professor Thomas Heine

  25. Electron transport in MoWSeS monolayers in the presence of an external electric field

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor Thomas Heine

  26. B182−: a quasi-planar bowl member of the Wankel motor family

    Article • Chemical Communications, January 2014, Royal Society of Chemistry

    Dr Gabriel Merino, Dr Pratim Kumar Chattaraj, Professor Thomas Heine

  27. An atlas of two-dimensional materials

    Article • Chemical Society Reviews, January 2014, Royal Society of Chemistry

    Professor Thomas Heine

  28. Defect-induced conductivity anisotropy in MoS2monolayers

    Article • Physical Review B, December 2013, American Physical Society (APS)

    Professor Thomas Heine

  29. Fabrication of Highly Uniform Gel Coatings by the Conversion of Surface-Anchored Metal–Organic Frameworks

    Article • Journal of the American Chemical Society, December 2013, American Chemical Society (ACS)

    Professor Thomas Heine, Prof. Dr. Stefan Bräse

  30. Chemically Stable Multilayered Covalent Organic Nanosheets from Covalent Organic Frameworks via Mechanical Delamination

    Article • Journal of the American Chemical Society, November 2013, American Chemical Society (ACS)

    Professor Thomas Heine

  31. Electromechanics in MoS2 and WS2: nanotubes vs. monolayers

    Article • Scientific Reports, October 2013, Springer Science + Business Media

    Professor Thomas Heine

  32. Enhancement of Chemical Stability and Crystallinity in Porphyrin‐Containing Covalent Organic Frameworks by Intramolecular Hydrogen Bonds

    Article • Angewandte Chemie, October 2013, Wiley

    Professor Thomas Heine

  33. Enhancement of Chemical Stability and Crystallinity in Porphyrin‐Containing Covalent Organic Frameworks by Intramolecular Hydrogen Bonds

    Article • Angewandte Chemie International Edition, October 2013, Wiley

    Professor Thomas Heine

  34. Transition Metal Monolayers: Spontaneous Ripple Formation in MoS2 Monolayers: Electronic Structure and Transport Effects (Adv. Mater. 38/2013)

    Article • Advanced Materials, October 2013, Wiley

    Professor Thomas Heine

  35. Chemical Speciation of Metal Complexes from Chemical Shift Calculations: The Interaction of 2-Amino-N-hydroxypropanamide with V(V) in Aqueous Solution

    Article • The Journal of Physical Chemistry B, September 2013, American Chemical Society (ACS)

    Professor Thomas Heine

  36. Disilicon Complexes with Two Hexacoordinate Si Atoms: Paddlewheel‐Shaped Isomers with (ClN4)SiSi(S4Cl) and (ClN2S2)SiSi(S2N2Cl) Skeletons

    Article • Chemistry - A European Journal, September 2013, Wiley

    Professor Thomas Heine

  37. DFTB Parameters for the Periodic Table: Part 1, Electronic Structure

    Article • Journal of Chemical Theory and Computation, August 2013, American Chemical Society (ACS)

    Professor Thomas Heine

  38. Grand-canonical quantized liquid density-functional theory in a Car-Parrinello implementation

    Article • The Journal of Chemical Physics, July 2013, American Institute of Physics

    Professor Thomas Heine

  39. Stacking in Bulk and Bilayer Hexagonal Boron Nitride

    Article • Physical Review Letters, July 2013, American Physical Society (APS)

    Professor Thomas Heine

  40. Interaction of Small Gases with the Unsaturated Metal Centers of the HKUST-1 Metal Organic Framework

    Article • The Journal of Physical Chemistry C, July 2013, American Chemical Society (ACS)

    Professor Thomas Heine

  41. Spontaneous Ripple Formation in MoS2 Monolayers: Electronic Structure and Transport Effects

    Article • Advanced Materials, July 2013, Wiley

    Professor Thomas Heine

  42. Density Functional Theory and Beyond for Band-Gap Screening: Performance for Transition-Metal Oxides and Dichalcogenides

    Article • Journal of Chemical Theory and Computation, June 2013, American Chemical Society (ACS)

    Professor Thomas Heine

  43. A Combined Pulsed Electron Paramagnetic Resonance Spectroscopic and DFT Analysis of the 13CO2 and 13CO Adsorption on the Metal–Organic Framework Cu2.97Zn0.03(btc)2

    Article • The Journal of Physical Chemistry C, April 2013, American Chemical Society (ACS)

    Professor Thomas Heine

  44. Mechanochemical Synthesis of Chemically Stable Isoreticular Covalent Organic Frameworks

    Article • Journal of the American Chemical Society, March 2013, American Chemical Society (ACS)

    Professor Thomas Heine

  45. Temperature-Mediated Magnetism in Fe-Doped ZnO Semiconductors

    Article • The Journal of Physical Chemistry C, March 2013, American Chemical Society (ACS)

    Professor Thomas Heine

  46. Cover Picture: Fe‐Doped ZnO Nanoparticles: The Oxidation Number and Local Charge on Iron, Studied by 57Fe Mößbauer Spectroscopy and DFT Calculations (Chem. Eur. J. 10/2013)

    Article • Chemistry - A European Journal, February 2013, Wiley

    Professor Thomas Heine

  47. Mechanism of Alcohol–Water Separation in Metal–Organic Frameworks

    Article • The Journal of Physical Chemistry C, February 2013, American Chemical Society (ACS)

    Professor Thomas Heine

  48. Fe‐Doped ZnO Nanoparticles: The Oxidation Number and Local Charge on Iron, Studied by 57Fe Mößbauer Spectroscopy and DFT Calculations

    Article • Chemistry - A European Journal, February 2013, Wiley

    Professor Thomas Heine

  49. ChemInform Abstract: From an Icosahedron to a Plane: Flattening Dodecaiodo‐dodecaborate by Successive Stripping of Iodine.

    Article • ChemInform, January 2013, Wiley

    Professor Thomas Heine

  50. On the gas-phase dimerization of negatively charged closo-dodecaborates: a theoretical study

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Professor Thomas Heine, Prof. Dr. Detlef Gabel

  51. (NHCMe)SiCl4: a versatile carbene transfer reagent – synthesis from silicochloroform

    Article • Chemical Science, January 2013, Royal Society of Chemistry

    Professor Thomas Heine

  52. Stability and electronic properties of 3D covalent organic frameworks

    Article • Journal of Molecular Modeling, December 2012, Springer Science + Business Media

    Professor Thomas Heine

  53. A novel series of isoreticular metal organic frameworks: realizing metastable structures by liquid phase epitaxy

    Article • Scientific Reports, December 2012, Springer Science + Business Media

    Professor Thomas Heine, Prof. Dr. Stefan Bräse

  54. Construction of Crystalline 2D Covalent Organic Frameworks with Remarkable Chemical (Acid/Base) Stability via a Combined Reversible and Irreversible Route

    Article • Journal of the American Chemical Society, November 2012, American Chemical Society (ACS)

    Professor Thomas Heine

  55. MFU‐4 – A Metal‐Organic Framework for Highly Effective H2/D2 Separation

    Article • Advanced Materials, November 2012, Wiley

    Professor Thomas Heine

  56. Mechanical, Electronic, and Adsorption Properties of Porous Aromatic Frameworks

    Article • The Journal of Physical Chemistry C, October 2012, American Chemical Society (ACS)

    Professor Thomas Heine

  57. Tuning Magnetism and Electronic Phase Transitions by Strain and Electric Field in Zigzag MoS2 Nanoribbons

    Article • The Journal of Physical Chemistry Letters, September 2012, American Chemical Society (ACS)

    Professor Thomas Heine, Dr Liangzhi Kou

  58. And Yet It Rotates: The Starter for a Molecular Wankel Motor

    Article • Angewandte Chemie International Edition, September 2012, Wiley

    Dr Gabriel Merino, Professor Thomas Heine

  59. Ein Anlasser für den molekularen Wankelmotor

    Article • Angewandte Chemie, September 2012, Wiley

    Professor Thomas Heine

  60. From an Icosahedron to a Plane: Flattening Dodecaiodo‐dodecaborate by Successive Stripping of Iodine

    Article • Chemistry - A European Journal, September 2012, Wiley

    Professor Thomas Heine, Prof. Dr. Detlef Gabel

  61. Efficient Quantum Simulations of Metals within the Γ-Point Approximation: Application to Carbon and Inorganic 1D and 2D Materials

    Article • Journal of Chemical Theory and Computation, July 2012, American Chemical Society (ACS)

    Professor Thomas Heine

  62. Niobium-chloride octahedral clusters as building units for larger frameworks

    Article • Structural Chemistry, June 2012, Springer Science + Business Media

    Professor Thomas Heine

  63. 29Si NMR Shielding Tensors in Triphenylsilanes – 29Si Solid State NMR Experiments and DFT‐IGLO Calculations

    Article • Zeitschrift für anorganische und allgemeine Chemie, May 2012, Wiley

    Professor Thomas Heine

  64. Defects in MOFs: A Thorough Characterization

    Article • ChemPhysChem, April 2012, Wiley

    Professor Thomas Heine

  65. Clay Mineral Nanotubes: Stability, Structure and Properties

    Article • April 2012, IntechOpen

    Professor Thomas Heine

  66. What Is the Maximum Coordination Number in a Planar Structure?

    Article • Angewandte Chemie International Edition, March 2012, Wiley

    Dr Gabriel Merino, Professor Thomas Heine

  67. Was ist die höchste Koordinationszahl in einer ebenen Struktur?

    Article • Angewandte Chemie, March 2012, Wiley

    Professor Thomas Heine

  68. Noncovalent Bifunctional Organocatalysts: Powerful Tools for Contiguous Quaternary‐Tertiary Stereogenic Carbon Formation, Scope, and Origin of Enantioselectivity

    Article • Chemistry - A European Journal, February 2012, Wiley

    Professor Thomas Heine

  69. CBe5E− (E = Al, Ga, In, Tl): planar pentacoordinate carbon in heptaatomic clusters

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Dr Gabriel Merino, Professor Thomas Heine

  70. Novel characterization of the adsorption sites in large pore metal–organic frameworks: combination of X-ray powder diffraction and thermal desorption spectroscopy

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Professor Thomas Heine

  71. Structural properties of metal‐organic frameworks within the density‐functional based tight‐binding method

    Article • physica status solidi (b), December 2011, Wiley

    Professor Thomas Heine

  72. Polyoxomolybdodiphosphonates: Examples Incorporating Ethylidenepyridines

    Article • Inorganic Chemistry, October 2011, American Chemical Society (ACS)

    Professor Thomas Heine

  73. Doped Nanoparticles: Evidence for Fe2+ in Wurtzite Coordination: Iron Doping Stabilizes ZnO Nanoparticles (Small 20/2011)

    Article • Small, October 2011, Wiley

    Professor Thomas Heine

  74. Evidence for Fe2+ in Wurtzite Coordination: Iron Doping Stabilizes ZnO Nanoparticles

    Article • Small, September 2011, Wiley

    Professor Thomas Heine

  75. The Induced Magnetic Field

    Article • Accounts of Chemical Research, August 2011, American Chemical Society (ACS)

    Dr Gabriel Merino, Professor Thomas Heine

  76. Stannylen oder Metallastanna(IV)‐ocan – eine Sache des Formalismus

    Article • Angewandte Chemie, April 2011, Wiley

    Professor Thomas Heine

  77. Stannylene or Metallastanna(IV)ocane: A Matter of Formalism

    Article • Angewandte Chemie International Edition, April 2011, Wiley

    Professor Thomas Heine

  78. The Structure of Layered Covalent‐Organic Frameworks

    Article • Chemistry - A European Journal, January 2011, Wiley

    Professor Thomas Heine

  79. Unravelling phenomenon of internal rotation in B13+ through chemical bonding analysis

    Article • Chemical Communications, January 2011, Royal Society of Chemistry

    Dr Gabriel Merino, Professor Thomas Heine

  80. Absolutely Small. How Quantum Theory Explains Our Everyday World. Von Michael D. Fayer.

    Article • Angewandte Chemie, December 2010, Wiley

    Professor Thomas Heine

  81. Absolutely Small. How Quantum Theory Explains Our Everyday World. By Michael D. Fayer.

    Article • Angewandte Chemie International Edition, December 2010, Wiley

    Professor Thomas Heine

  82. ChemInform Abstract: A Noble‐Metalate Bowl: The Polyoxo‐6‐vanado(V)‐7‐palladate(II) [Pd7V6O24(OH)2]6‐.

    Article • ChemInform, December 2010, Wiley

    Professor Thomas Heine

  83. Ylenes in the MII→SiIV (M=Si, Ge, Sn) Coordination Mode

    Article • Chemistry - A European Journal, November 2010, Wiley

    Professor Thomas Heine

  84. On the reticular construction concept of covalent organic frameworks

    Article • Beilstein Journal of Nanotechnology, November 2010, Beilstein Institut

    Professor Thomas Heine

  85. Poly(methimazolyl)silanes: Syntheses and Molecular Structures

    Article • Organometallics, October 2010, American Chemical Society (ACS)

    Professor Thomas Heine

  86. ChemInform Abstract: B‐19: An Aromatic Wankel Motor

    Article • ChemInform, September 2010, Wiley

    Professor Thomas Heine

  87. Edelmetallatschale: Das Polyoxo‐6‐vanado(V)‐7‐palladat(II) [Pd7V6O24(OH)2]6−

    Article • Angewandte Chemie, September 2010, Wiley

    Professor Thomas Heine

  88. A Noble‐Metalate Bowl: The Polyoxo‐6‐vanado(V)‐7‐palladate(II) [Pd7V6O24(OH)2]6−

    Article • Angewandte Chemie International Edition, September 2010, Wiley

    Professor Thomas Heine

  89. B19−: An Aromatic Wankel Motor

    Article • Angewandte Chemie International Edition, July 2010, Wiley

    Dr Gabriel Merino, Professor Thomas Heine

  90. B19−: ein aromatischer Wankel‐Motor

    Article • Angewandte Chemie, July 2010, Wiley

    Professor Thomas Heine

  91. ChemInform Abstract: Polyoxometalates Made of Gold: The Polyoxoaurate [Au4IIIAs4VO20] 8‐.

    Article • ChemInform, April 2010, Wiley

    Professor Thomas Heine

  92. Polyoxometallate aus Gold – das Polyoxoaurat [AuIII4AsV4O20]8−

    Article • Angewandte Chemie, February 2010, Wiley

    Professor Thomas Heine

  93. Innentitelbild: Polyoxometallate aus Gold – das Polyoxoaurat [AuIII4AsV4O20]8− (Angew. Chem. 10/2010)

    Article • Angewandte Chemie, February 2010, Wiley

    Professor Thomas Heine

  94. Inside Cover: Polyoxometalates Made of Gold: The Polyoxoaurate [AuIII4AsV4O20]8− (Angew. Chem. Int. Ed. 10/2010)

    Article • Angewandte Chemie International Edition, February 2010, Wiley

    Professor Thomas Heine

  95. Polyoxometalates Made of Gold: The Polyoxoaurate [AuIII4AsV4O20]8−

    Article • Angewandte Chemie International Edition, February 2010, Wiley

    Professor Thomas Heine

  96. ChemInform Abstract: NMR Chemical Shifts of Metal Centers in Polyoxometalates: Relativistic DFT Predictions

    Article • ChemInform, January 2010, Wiley

    Professor Thomas Heine

  97. CAl4Be and CAl3Be2−: global minima with a planar pentacoordinate carbon atom

    Article • Chemical Communications, January 2010, Royal Society of Chemistry

    Dr Gabriel Merino, Professor Thomas Heine

  98. Hexagon Preserving Carbon Nanofoams

    Article • January 2010, Springer Science + Business Media

    Professor Thomas Heine

  99. A Distorted Trigonal Antiprismatic Cationic Silicon Complex with Ureato Ligands: Syntheses, Crystal Structures and Solid State 29Si NMR Properties

    Article • European Journal of Inorganic Chemistry, January 2010, Wiley

    Professor Thomas Heine

  100. Molecular Dynamics of Polypeptides and Their Inclusion Compounds with β-Cyclodextrin in Aqueous Solution Using DC–SCC–DFTB/UFF Approach

    Article • January 2010, Elsevier

    Professor Thomas Heine

  101. Shielding Nanowires and Nanotubes with Imogolite: A Route to Nanocables

    Article • Advanced Materials, November 2009, Wiley

    Professor Thomas Heine

  102. NMR Chemical Shifts of Metal Centres in Polyoxometalates: Relativistic DFT Predictions

    Article • European Journal of Inorganic Chemistry, November 2009, Wiley

    Professor Thomas Heine

  103. Quantized liquid density-functional theory for hydrogen adsorption in nanoporous materials

    Article • Physical Review E, September 2009, American Physical Society (APS)

    Professor Thomas Heine

  104. A Pentacoordinate Chlorotrimethylsilane Derivative: A very Polar Snapshot of a Nucleophilic Substitution and its Influence on 29Si Solid State NMR Properties

    Article • Zeitschrift für anorganische und allgemeine Chemie, July 2009, Wiley

    Professor Thomas Heine

  105. Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: Application to polycyclic aromatic hydrocarbon clusters

    Article • The Journal of Chemical Physics, June 2009, American Institute of Physics

    Professor Thomas Heine

  106. Density-functional based tight-binding: an approximate DFT method

    Article • Journal of the Brazilian Chemical Society, January 2009, FapUNIFESP (SciELO)

    Professor Thomas Heine

  107. Nanolubrication: How Do MoS2-Based Nanostructures Lubricate?

    Article • The Journal of Physical Chemistry C, October 2008, American Chemical Society (ACS)

    Professor Thomas Heine

  108. Palladastannatrane – a PdII→SnIV Dative Bond

    Article • European Journal of Inorganic Chemistry, September 2008, Wiley

    Professor Thomas Heine

  109. H2 Adsorption in Metal‐Organic Frameworks: Dispersion or Electrostatic Interactions?

    Article • Chemistry - A European Journal, July 2008, Wiley

    Professor Thomas Heine

  110. Adiabatic Corrections to Density Functional Theory Energies and Wave Functions

    Article • The Journal of Physical Chemistry A, June 2008, American Chemical Society (ACS)

    Professor Thomas Heine

  111. On the nature of the interaction between H2 and metal-organic frameworks

    Article • Theoretical Chemistry Accounts, March 2008, Springer Science + Business Media

    Professor Thomas Heine

  112. Pentadienyl Complexes of Alkali Metals: Structure and Bonding

    Article • Organometallics, February 2008, American Chemical Society (ACS)

    Dr Gabriel Merino, Professor Thomas Heine

  113. Imogolite Nanotubes: Stability, Electronic, and Mechanical Properties

    Article • ACS Nano, November 2007, American Chemical Society (ACS)

    Professor Thomas Heine

  114. Boron Rings Enclosing Planar Hypercoordinate Group 14 Elements

    Article • Journal of the American Chemical Society, November 2007, American Chemical Society (ACS)

    Dr Gabriel Merino, Professor Thomas Heine

  115. Study of angiotensin-(1–7) vasoactive peptide and its β-cyclodextrin inclusion complexes: Complete sequence-specific NMR assignments and structural studies

    Article • Peptides, November 2007, Elsevier

    Professor Thomas Heine

  116. Borazine: to be or not to be aromatic

    Article • Structural Chemistry, August 2007, Springer Science + Business Media

    Dr Gabriel Merino, Professor Thomas Heine

  117. Structure and Dynamics of Angiotensin (1‐7) Vasoactive Peptide in Aqueous Solution at the Density‐Functional Based Tight‐Binding Level

    Article • Macromolecular Symposia, August 2007, Wiley

    Professor Thomas Heine

  118. Structure and Dynamics of Angiotensin (1-7) Vasoactive Peptide in Aqueous Solution at the Density-Functional Based Tight-Binding Level

    Article • Macromolecular Symposia, August 2007, Wiley

    Professor Thomas Heine

  119. Recent Advances in Planar Tetracoordinate Carbon Chemistry

    Article • ChemInform, April 2007, Wiley

    Professor Thomas Heine, Dr Miguel A Mendez-Rojas

  120. Structure and Dynamics of β-Cyclodextrin in Aqueous Solution at the Density-Functional Tight Binding Level

    Article • The Journal of Physical Chemistry A, April 2007, American Chemical Society (ACS)

    Professor Thomas Heine

  121. Car-Parrinello treatment for an approximate density-functional theory method

    Article • The Journal of Chemical Physics, March 2007, American Institute of Physics

    Professor Thomas Heine

  122. Structure and Electron Delocalization in Al42- and Al44-

    Article • Journal of Chemical Theory and Computation, March 2007, American Chemical Society (ACS)

    Dr Gabriel Merino, Professor Thomas Heine

  123. Novel carbon materials can store and sieve hydrogen

    Article • SPIE Newsroom, January 2007, SPIE

    Professor Thomas Heine

  124. Evaluation of the adsorption free energy of light guest molecules in nanoporous host structures

    Article • Physical Chemistry Chemical Physics, January 2007, Royal Society of Chemistry

    Professor Thomas Heine

  125. Chapter 10 Electronic structure and reactivity of aromatic metal clusters

    Article • January 2007, Elsevier

    Professor Thomas Heine

  126. Hydrogen Sieving and Storage in Fullerene Intercalated Graphite

    Article • Nano Letters, December 2006, American Chemical Society (ACS)

    Professor Thomas Heine

  127. Dianion of Pyrrole-2-N-(o-hydroxyphenyl)carbaldimine as an Interesting Tridentate (ONN) Ligand System in Hypercoordinate Silicon Complexes

    Article • Organometallics, December 2006, American Chemical Society (ACS)

    Professor Thomas Heine

  128. Recent advances in planar tetracoordinate carbon chemistry

    Article • Journal of Computational Chemistry, December 2006, Wiley

    Dr Gabriel Merino, Professor Thomas Heine, Dr Miguel A Mendez-Rojas

  129. 42. Symposium für Theoretische Chemie

    Article • Nachrichten aus der Chemie, December 2006, Wiley

    Professor Thomas Heine

  130. σ and π contributions to the induced magnetic field: Indicators for the mobility of electrons in molecules

    Article • Journal of Computational Chemistry, November 2006, Wiley

    Dr Gabriel Merino, Professor Thomas Heine

  131. Magnetische Abschirmtensoren der Protonen in Benzol – vom Einzelmolekül zum Kristall

    Article • Angewandte Chemie, October 2006, Wiley

    Professor Thomas Heine

  132. Proton Magnetic Shielding Tensors in Benzene—From the Individual Molecule to the Crystal

    Article • Angewandte Chemie International Edition, October 2006, Wiley

    Professor Thomas Heine

  133. Theoretical study of the propagation barrier of ethylene polymerization with TiR2 (R=OCH3 or CN): The importance of the β-agostic interactions

    Article • Journal of Molecular Structure THEOCHEM, April 2006, Elsevier

    Dr Gabriel Merino, Professor Thomas Heine

  134. Structural model of arsenic(III) adsorbed on gibbsite based on DFT calculations

    Article • Journal of Molecular Structure THEOCHEM, April 2006, Elsevier

    Professor Thomas Heine

  135. The Magnetic Shielding Function of Molecules and Pi‐Electron Delocalization

    Article • ChemInform, January 2006, Wiley

    Professor Thomas Heine

  136. Description of Electron Delocalization via the Analysis of Molecular Fields

    Article • ChemInform, January 2006, Wiley

    Professor Thomas Heine

  137. C28fullerites—structure, electronic properties and intercalates

    Article • Physical Chemistry Chemical Physics, January 2006, Royal Society of Chemistry

    Professor Thomas Heine

  138. Orbital hardness tensors from hydrogen through xenon from Kohn–Sham perturbed orbitals

    Article • International Journal of Quantum Chemistry, December 2005, Wiley

    Professor Thomas Heine

  139. Physisorption of N2 on graphene platelets: An Ab initio study

    Article • International Journal of Quantum Chemistry, December 2005, Wiley

    Professor Thomas Heine

  140. Density-functional-based molecular-dynamics simulations of molten salts

    Article • The Journal of Chemical Physics, October 2005, American Institute of Physics

    Professor Thomas Heine

  141. Description of Electron Delocalization via the Analysis of Molecular Fields

    Article • Chemical Reviews, September 2005, American Chemical Society (ACS)

    Dr Gabriel Merino, Professor Thomas Heine

  142. The Magnetic Shielding Function of Molecules and Pi-Electron Delocalization

    Article • Chemical Reviews, September 2005, American Chemical Society (ACS)

    Professor Thomas Heine

  143. Fullerenes

    Article • ChemInform, September 2005, Wiley

    Professor Thomas Heine

  144. Calculation of 29 Si Chemical Shifts Using a Density‐Functional Based Tight‐Binding Scheme

    Article • July 2005, Wiley

    Professor Thomas Heine

  145. 13C NMR Pattern of Sc3N@C68. Structural Assignment of the First Fullerene with Adjacent Pentagons

    Article • The Journal of Physical Chemistry A, July 2005, American Chemical Society (ACS)

    Professor Thomas Heine

  146. Hyperdiamond and hyperlonsdaleit: Possible crystalline phases of fullerene C 28

    Article • Physical Review B, July 2005, American Physical Society (APS)

    Professor Thomas Heine

  147. The proton nuclear magnetic shielding tensors in biphenyl: Experiment and theory

    Article • Journal of Magnetic Resonance, July 2005, Elsevier

    Professor Thomas Heine

  148. An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding

    Article • Journal of Chemical Theory and Computation, June 2005, American Chemical Society (ACS)

    Professor Thomas Heine

  149. Structural and Electronic Properties of Bulk Gibbsite and Gibbsite Surfaces

    Article • ChemInform, June 2005, Wiley

    Professor Thomas Heine

  150. DFT ×TB − a unified quantum-mechanical hybrid method

    Article • Theoretical Chemistry Accounts, May 2005, Springer Science + Business Media

    Professor Thomas Heine

  151. Structural and Electronic Properties of Bulk Gibbsite and Gibbsite Surfaces

    Article • Zeitschrift für anorganische und allgemeine Chemie, April 2005, Wiley

    Professor Thomas Heine

  152. Planar Tetracoordinate Carbons in Cyclic Hydrocarbons

    Article • Organic Letters, March 2005, American Chemical Society (ACS)

    Dr Gabriel Merino, Professor Thomas Heine, Dr Miguel A Mendez-Rojas

  153. Semiempirical Methods for the Calculation of NMR Chemical Shifts

    Article • ChemInform, March 2005, Wiley

    Professor Thomas Heine

  154. Aromaticity Indices from Magnetic Shieldings

    Article • ChemInform, March 2005, Wiley

    Professor Thomas Heine

  155. Molecular Dynamics Study of the Mechanical and Electronic Properties of Carbon Nanotubes

    Article • Small, February 2005, Wiley

    Dr Gabriel Merino, Professor Thomas Heine

  156. D5h C50 Fullerene:  A Building Block for Oligomers and Solids?

    Article • The Journal of Physical Chemistry A, December 2004, American Chemical Society (ACS)

    Professor Thomas Heine

  157. Theoretical Analysis of the Smallest Carbon Cluster Containing a Planar Tetracoordinate Carbon

    Article • Journal of the American Chemical Society, November 2004, American Chemical Society (ACS)

    Dr Gabriel Merino, Professor Thomas Heine, Dr Miguel A Mendez-Rojas

  158. Efficient Computation of Density-Functional Orbitally Resolved Reactivity Indices

    Article • The Journal of Physical Chemistry A, November 2004, American Chemical Society (ACS)

    Professor Thomas Heine

  159. 13C NMR fingerprint characterizes long time-scale structure of Sc3N@C80 endohedral fullerene

    Article • Magnetic Resonance in Chemistry, September 2004, Wiley

    Professor Thomas Heine

  160. The Induced Magnetic Field in Cyclic Molecules

    Article • Chemistry - A European Journal, August 2004, Wiley

    Dr Gabriel Merino, Professor Thomas Heine

  161. Cover Picture: The Induced Magnetic Field in Cyclic Molecules (Chem. Eur. J. 17/2004)

    Article • Chemistry - A European Journal, August 2004, Wiley

    Professor Thomas Heine

  162. Molecular Dynamics

    Article • ChemInform, July 2004, Wiley

    Professor Thomas Heine

  163. Tunable discotic building blocks for liquid crystalline displays

    Article • Journal of Luminescence, June 2004, Elsevier

    Professor Thomas Heine

  164. Fullerenes

    Article • May 2004, Wiley

    Professor Thomas Heine

  165. Semiempirical Methods for the Calculation of NMR Chemical Shifts

    Article • May 2004, Wiley

    Professor Thomas Heine

  166. Aromaticity Indices from Magnetic Shieldings

    Article • May 2004, Wiley

    Professor Thomas Heine

  167. Hydrogen Storage by Physisorption on Nanostructured Graphite Platelets.

    Article • ChemInform, May 2004, Wiley

    Professor Thomas Heine

  168. Induced Magnetic Fields in Aromatic [n]‐Annulenes — Interpretation of NICS Tensor Components

    Article • ChemInform, March 2004, Wiley

    Professor Thomas Heine

  169. Antiaromaticity in Bare Deltahedral Silicon Clusters Satisfying Wade′s and Hirsch′s Rules: An Apparent Correlation of Antiaromaticity with High Symmetry.

    Article • ChemInform, March 2004, Wiley

    Professor Thomas Heine

  170. Aromaticity of Four-Membered-Ring 6π-Electron Systems:  N2S2 and Li2C4H4

    Article • Journal of the American Chemical Society, February 2004, American Chemical Society (ACS)

    Professor Thomas Heine

  171. Theoretical Studies on the Smallest Fullerene: from Monomer to Oligomers and Solid States

    Article • Chemistry - A European Journal, February 2004, Wiley

    Professor Thomas Heine

  172. Do All‐Metal Antiaromatic Clusters Exist?

    Article • ChemInform, January 2004, Wiley

    Professor Thomas Heine

  173. Induced magnetic fields in aromatic [n]-annulenes—interpretation of NICS tensor components

    Article • Physical Chemistry Chemical Physics, January 2004, Royal Society of Chemistry

    Professor Thomas Heine

  174. Hydrogen storage by physisorption on nanostructured graphite plateletsElectronic supplementary information (ESI) available: Fig. 1S: Potential energy surface of H2 parallel to benzene at the MP2 level. See http://www.rsc.org/suppdata/cp/b3/b316209e/

    Article • Physical Chemistry Chemical Physics, January 2004, Royal Society of Chemistry

    Professor Thomas Heine

  175. Do All-Metal Antiaromatic Clusters Exist?

    Article • Journal of the American Chemical Society, October 2003, American Chemical Society (ACS)

    Professor Thomas Heine

  176. Calculation of 29 Si Chemical Shifts Using a Density‐Functional Based Tight‐Binding Scheme

    Article • September 2003, Wiley

    Professor Thomas Heine

  177. Analysis of Aromatic Delocalization:  Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts

    Article • The Journal of Physical Chemistry A, July 2003, American Chemical Society (ACS)

    Professor Thomas Heine

  178. The Change of Aromaticity along a Diels−Alder Reaction Path

    Article • Organic Letters, March 2003, American Chemical Society (ACS)

    Professor Thomas Heine

  179. σ-Antiaromaticity in Cyclobutane, Cubane, and Other Molecules with Saturated Four-Membered Rings

    Article • Organic Letters, December 2002, American Chemical Society (ACS)

    Professor Thomas Heine

  180. Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals

    Article • Physical Chemistry Chemical Physics, December 2002, Royal Society of Chemistry

    Professor Thomas Heine

  181. 13C NMR patterns of C36H2x fullerene hydrides

    Article • Chemical Physics Letters, August 2002, Elsevier

    Professor Thomas Heine

  182. Dynamics of carbon clusters: chemical equilibration of rings and bi-cyclic rings

    Article • Chemical Physics Letters, June 2002, Elsevier

    Professor Thomas Heine

  183. 29Si NMR chemical shifts of silane derivatives

    Article • Chemical Physics Letters, May 2002, Elsevier

    Professor Thomas Heine

  184. ChemInform Abstract: Stabilization of Pentagon Adjacencies in the Lower Fullerenes by Functionalization.

    Article • ChemInform, June 2001, Wiley

    Professor Thomas Heine

  185. Stabilisation of pentagon adjacencies in the lower fullerenes by functionalisation

    Article • Journal of the Chemical Society Perkin Transactions 2, January 2001, Royal Society of Chemistry

    Professor Thomas Heine

  186. Performance of DFT for 29Si NMR Chemical Shifts of Silanes

    Article • The Journal of Physical Chemistry A, December 2000, American Chemical Society (ACS)

    Professor Thomas Heine

  187. Competition between Even and Odd Fullerenes:  C118, C119, and C120

    Article • The Journal of Physical Chemistry A, October 2000, American Chemical Society (ACS)

    Professor Thomas Heine

  188. Structural and energetic parallels between hydrogenated and fluorinated fullerenes: C36X6

    Article • Journal of the Chemical Society Perkin Transactions 2, January 1999, Royal Society of Chemistry

    Professor Thomas Heine