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Ausgewählte Publikationen

• Nitrile Groups as Build-In Molecular Sensors for Interfacial Effects at Electrocatalytically Active Carbon-Nitrogen Materials
  L. Feuerstein, E. E. Bas, D. Golze, T. Heine, M. Oschatz, I. M. Weidinger
  ACS Appl. Mater. Interfaces 17 (2025) 23996-24004
• Alkali Metalation Enables Natural Anthraquinone Derivatives as Sustainable Cathode Materials for Lithium-Ion Batteries
  X. Zhu, X. Zhou, L. Cai, T. Heine, Y. Jing
  Adv. Sci. (2025) e13052
• Molecular Domino Toppling for Directed Self-Erasing Information Transfer
  Y. Li, A. Chandresh, H.-H. Lin, N. Vankova, D. Mutruc, T. Heine, S. Hecht, L. Heinke
  Adv. Mater. 37 (2025) 2419195
• Computational Guide to Optimize Electric Conductance in MoS₂ Films
  A. Ghasemifard, A. B. Kuc, T. Heine
  ACS Appl. Mater. Interfaces 17 (2025) 39595-39604
• Structures and reactivities of heterogeneous frustrated Lewis pairs catalysts
  K. Liu, T. Liu, X. Wu, X. Jiao, P. Du, J. Wan, T. Heine, L. Liu
  Coordination Chemistry Reviews 546 (2025) 217039
• Exploring Three-Dimensional Porphyrin-Based Covalent Organic Frameworks with Outstanding Solar Energy Conversion
  J. Guo, Y. Guo, M. Zhang, H. Yu, H. Bi, J. Feng, J. Wang, K. Geng, T. Heine, J. Sun, D. Li, D. Jiang, E. Jin
  J. Am. Chem. Soc. 147 (2025) 30369-30379
• Covalent Organic Framework Bipolar Pseudocapacitive Electrodes in an All-Organic Symmetric Lithium-Ion Battery
  A. Singh, P. Bhauriyal, L. Quincke, D. Blätte, R. Guntermann, J. LM Rupp, T. Heine, T. Bein
  Adv. Energy Mater. (2025) e01494
• Exploring Structural Anisotropy and Anharmonicity in 2D Nanomaterials
  K. Sharma, A. Harchol, S. Zuri, E. Geraffy, T. Brumme, T. Heine, R. K. Yadav, D. Naveh, M. Birowska, L. Kronik, E. Lifshitz
  Isr. J. Chem. 65 (2025) e202400075
• Change in Magnetic Order in NiPS₃ Single Crystals Induced by a Molecular Intercalation
  N. Chakraborty, A. Harchol, B. C. Arnold, K. Sharma, D. Prabhu Gaonkar, A. Abu-Hariri, R. K. Yadav, M. Dawod, A. Eyal, Y. Amouyal, T. Brumme, T. Heine, D. Naveh, E. Lifshitz
  Chem. Mater. 37 (2025) 3594-3607
• Three-dimensional Porphyrin and Phthalocyanine-Based Covalent Organic Frameworks for Boosting Urea Oxidation
  E. Jin, G. Qiao, B. Wang, Z. Zhao, H. Yu, J. Lin, Y. Guo, J. Wang, L. Li, T. Heine, D. Mei
  Angew. Chem. Int. Ed. (2025) e202508783
  Angew. Chem. (2025) e202508783
• The challenge and opportunity of organic semiconductors in photocatalysis.
  R. Lin, CH. Hsueh, H. Yu, T. Heine, C. Chen, T. Murayama
  Microstructures 5 (2025) 2025070
  Abstract
• The Amsterdam Modeling Suite
  E. J. Baerends, N. F. Aguirre, N. D. Austin, J. Autschbach, F. M. Bickelhaupt, R. Bulo, C. Cappelli, A. C. T. van Duin, F. Egidi, C. Fonseca Guerra, A. Förster, M. Franchini, T. P. M. Goumans, T. Heine, M. Hellström, C. R. Jacob, L. Jensen, M. Krykunov, E. van Lenthe, A. Michalak, M. M. Mitoraj, J. Neugebauer, V. P. Nicu, P. Philipsen, H. Ramanantoanina, R. Rüger, G. Schreckenbach, M. Stener, M. Swart, J. M. Thijssen, T. Trnka, L. Visscher, A. Yakovlev, S. van Gisbergen
  J. Chem. Phys. 162 (2025)
• Interlayer charge transfer in graphene-2D polyimide heterostructures
  F. Falorsi, S. Zhao, K. Liu, C. Eckel, J. F Pöhls, W. Bennecke, M. Reutzel, S. Mathias, K. Watanabe, T. Taniguchi, Z. Wang, M. Polozij, X. Feng, T. Heine, R T. Weitz
  2D Mater. 12 (2025) 025011
• Photoconductivity Switching in Semiconducting Two-Dimensional Crystals via Molecular Tetris
  K. Koner, K. Das, R. P. Paitandi, R. Mahapatra, A. Sarkar, A. Sury, Y. H. Koo, Y. Zhang, T. Heine, A. Kuc, P. P. Pillai, S. Seki, C. M. Reddy, R. Banerjee
  J. Am. Chem. Soc. 147 (2025) 9972-9980
• Heteroatom-Synergistic Effect on Anchoring Polysulfides In Chalcone-Linked Nanographene Covalent Organic Frameworks for High-Performance Li-S Batteries
  K. C. Ranjeesh, B. H. Javaregowda, S. Gaber, P. Bhauriyal, S. Kumar, T. Skorjanc, M. Finšgar, T. Heine, K. Krishnamoorthy, D. Shetty
  Adv. Sci. 12 (2025) 2415897
• Enhancing Optoelectronic Properties in Phthalocyanine-Based SURMOFs: Synthesis of ABAB Linkers by Avoiding Statistical Condensation with Tailored Building Blocks
  L. S. Langer, M. Stahlberger, X. Liu, Y. Luo, N. E. Häußermann, P. Singhvi, Y. Liu, O. Fuhr, M. Nieger, L. Heinke, T. Heine, C. Wöll, S. Bräse
  Adv. Funct. Materials (2025) 2421693
• Deciphering the stacking language of honeycomb bilayer material
  J. Arcudia, T. Heine, G. Merino
  Matter 8 (2025) 101987
• Engineering Photoswitching Dynamics in 3D Photochromic Metal-Organic Frameworks through a Metal-Organic Polyhedron Design
  E. Jin, V. Bon, S. Das, A. D. D. Wonanke, M. Etter, M. A. Karlsen, A. De, N. Bönisch, T. Heine, S. Kaskel
  J. Am. Chem. Soc. 147 (2025) 8568-8577
• Interlayer Magnetic Coupling in FePS₃ and NiPS₃ Stacked Bilayers from First Principles
  A. M. León, B. C. Arnold, T. Heine, T. Brumme
  2D Mater. 12 (2025) 025023
• Two-dimensional polyaniline crystal with metallic out-of-plane conductivity
  T. Zhang, S. Chen, P. S.. Petkov, P. Zhang, H. Qi, N. N. Nguyen, W. Zhang, J. Yoon, P. Li, T. Brumme, A. Alfonsov, Z. Liao, M. Hambsch, S. Xu, L. Mester, V. Kataev, B. Büchner, S. C. B. Mannsfeld, E. Zschech, S. S. P. Parkin, U. Kaiser, T. Heine, R. Dong, R. Hillenbrand, X. Feng
  Nature 638 (2025) 411-417
• Physical Phenomena in Porous Frameworks
  T. Heine, M. Dinca, G. Zhou
  Acc. Chem. Res. 58 (2025) 327-329
• Electronic structure and topology in gulf-edged zigzag graphene nanoribbons
  T.-J. Liu, F. M. Arnold, A. Ghasemifard, Q.-L. Liu, D. Golze, A. Kuc, T. Heine
  Phys. Rev. Materials 9 (2025) 014203
• A Low-Symmetry Copper Benzenehexathiol Coordination Polymer with In-Plane Electrical Anisotropy
  Z. Wang, H.-I. Un, T.-J. Liu, B. Liang, M. Polozij, M. Hambsch, J. F. Pöhls, R. T. Weitz, S. C. B. Mannsfeld, U. Kaiser, T. Heine, H. Sirringhaus, X. Feng, R. Dong
  Angew. Chem. Int. Ed. (2025) e202423341
  Angew. Chem. (2025) e202423341
• Photocatalytic Dehalogenation of Aryl Halides Mediated by the Flexible Metal-Organic Framework MIL-53(Cr)
  T. Luo, H. S. Jeppesen, A. Schoekel, N. Bönisch, F. Xu, R. Zhuang, Q. Huang, I. Senkovska, V. Bon, T. Heine, A. Kuc, S. Kaskel
  Angew. Chem. Int. Ed. (2025) e202422776
  Angew. Chem. (2025) e202422776
• Physics and Chemistry of Two-Dimensional Triangulene-Based Lattices
  H. Yu, Y. Jing, T. Heine
  Acc. Chem. Res. 58 (2025) 61-72
• Electrical Characterization of a Large-Area Single-Layer Cu₃BHT 2D Conjugated Coordination Polymer
  S. M. Estévez, Z. Wang, T.‐J. Liu, G. Caballero, F. J. Urbanos, I. Figueruelo‐Campanero, J. García‐Pérez, C. Navío, M. Polozij, J. Zhang, T. Heine, M. Menghini, D. Granados, X. Feng, R. Dong, E. Cánovas
  Adv. Funct. Mater. 35 (2025) 2416717
• Electronic and quantum properties of organic two-dimensional crystals
  Z. Wang, M. Wang, T. Heine, X. Feng
  Nat. Rev. Mater. 10 (2025) 147-166
• Monitoring C-C coupling in catalytic reactions via machine-learned infrared spectroscopy
  L. Yang, Z. Zhao, T. Yang, D. Zhou, X. Yue, X. Li, Y. Huang, X. Wang, R. Zheng, T. Heine, C. Sun, J. Jiang, S. Ye
  Natl. Sci. Rev. 12 (2025) nwae389

• Increasing the Accessibility of Internal Catalytic Sites in Covalent Organic Frameworks by Introducing a Bicontinuous Mesostructure
  Y. Liu, Q. Zhou, H. Yu, Q. Yang, M. Wang, C. Huang, L. Xiang, C. Li, T. Heine, G. Hu, S. Wang, X. Feng, Y. Mai
  Angew. Chem. Int. Ed. 63 (2024) e202400985
  Angew. Chem. 136 (2024) e202400985
• Robust Computation and Analysis of Vibrational Spectra of Layered Framework Materials In cluding Host-Guest Interaction
  E. E. Bas, K. M. Garcia Alvarez, A. Schneemann, T. Heine, D. Golze
  J. Chem. Theory Comput. 20 (2024) 9547-9561
• Laser-Driven Modular Precision Chemistry of Graphene Using λ3-iodanes
  K. Gerein, D. U. Dzujah, H. Yu, F. Hauke, T. Heine, A. Hirsch, T. Wei
  Angew. Chem. Int. Ed. 63 (2024) e202414090
  Angew. Chem. 136 (2024) e202414090
• Prediction of metal-free Stoner and Mott-Hubbard magnetism in triangulene-based two-dimensional polymers
  H. Yu, T. Heine
  Sci. Adv. 10 (2024) eadq7954
• Pentagonal two-dimensional lattices
  T. Heine
  Nat. Mater. 23 (2024) 1305-1306
• Direct evidence for ligand-enhanced activity of Cu(I) sites
  E. Dongmo, S. Haque, F. Kreuter, J. Jin, T. Wulf, R. Tonner-Zech, T. Heine, K. R. Asmis
  Chem. Sci. 15 (2024) 14635-14643
• Relaxation effects in transition metal dichalcogenide bilayer heterostructures
  W. Li, T. Brumme, T. Heine
  npj 2D Mater. and Appl. 8 (2024) 2397
• Tuning the Planarity of an Aromatic Thianthrene-Based Molecule on Au(111)
  K. H. Au-Yeung, S. Sarkar, S. Haldar, P. Das, T. Kühne, D. A. Ryndyk, P. Bhauriyal, S. Kaskel, T. Heine, G. Cuniberti, A. Schneemann, F. Moresco
  J. Phys. Chem. C 128 (2024) 1855-1861
• Electronic Lieb lattice signatures embedded in two-dimensional polymers with a square lattice
  Y. Zhang, S. Zhao, M. Polozij, T. Heine
  Chem. Sci. 15 (2024) 5757-5763
• Laser-Induced Ultrafast Spin Injection in All-Semiconductor Magnetic CrI₃/WSe₂ Heterobilayer
  Y. Guo, Y. Zhang, Q. L. Liu, Z. Zhou, J. He, S. Yuan, T. Heine, J. Wan
  ACS Nano 18 (2024) 11732-11739
• External Electric Field Control of Exciton Motion in Porphyrin-Based Metal Organic Frameworks
  P. Singhvi, N. Vankova, T. Heine
  Chem. Eur. J. 30 (2024) e202400180
• Adsorption of Xenon, Krypton, and Their Mixture on the Flexible Metal_Organic Framework DUT-8(Ni)
  C. Bachetzky, J. L. Fiorio, M. Maliuta, T. Bode, J.-O. Joswig, I. Senkovska, T. Heine, S. Kaskel, E. Brunner
  J. Phys. Chem. C 128 (2024) 6997-7006
• Benzenehexol_Based 2D Conjugated Metal-Organic Frameworks with Kagome Lattice Exhibiting a Metallic State
  Z. Wang, P. St. Petkov, J. Zhang, B. Liang, S. Revuelta, K. Xiao, K. Tiwari, Q. Guo, Z. Li, J. Zhang, H. Qi, S. Zhou, U. Kaiser, T. Heine, E. Cánovas, S. S. P. Parkin, X. Feng, R. Dong
  Adv. Funct. Mater. (2024) 2404680
• Precise structure and energy of group 6 transition metal dichalcogenide homo- and heterobilayers in high-symmetry configurations
  B. Emrem, J.-O. Joswig, T. Heine
  2D Mater. 11 (2024) 035011
• Proton-selective coating enables fast-kinetics high-mass-loading cathodes for sustainable zinc batteries
  Q. Guo, W. Li, X. Li, J. Zhang, D. Sabaghi, J. Zhang, B. Zhang, D. Li, J. Du, X. Chu, S. Chung, K. Cho, N. N. Nguyen, Z. Liao, Z. Zhang, X. Zhang, G. F. Schneider, T. Heine, M. Yu, X. Feng
  Nat. Comm. 15 (2024) 2139
• Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation
  T. Barnowsky, S. Curtarolo, A. V. Krasheninnikov, T. Heine, R. Friedrich
  Nano Lett. 24 (2024) 3874-3881
• Tailoring photocatalytic water splitting activity of boron-thiophene polymer through pore size engineering
  P. Bhauriyal, T. Heine
  J. Chem. Phys. 160 (2024) 094712
• A Cu₃BHT-Graphene van der Waals Heterostructure with Strong Interlayer Coupling for Highly Efficient Photoinduced Charge Separation
  Z. Wang, S. Fu, W. Zhang, B. Liang, T.-J. Liu, M. Hambsch, J. F. Pöhls, Y. Wu, J. Zhang, T. Lan, X. Li, H. Qi, M. Polozij, S. C. B. Mannsfeld, U. Kaiser, M. Bonn, R. T. Weitz, T. Heine, S. S. P. Parkin, H. I. Wang, R. Dong, X. Feng
  Adv. Mater. 36 (2024) 2311454
• Implementing electronic signatures of graphene and hexagonal boron nitride in twisted bilayer molybdenum disulfide
  F. M. Arnold, A. Ghasemifard, A. Kuc, T. Heine
  Mater. Today 73 (2024) 96-104
• Linkage-engineered donor-acceptor covalent organic frameworks for optimal photosynthesis of hydrogen peroxide from water and air
  R. Liu, Y. Chen, H. Yu, M. Polozij, Y. Guo, T. C. Sum, T. Heine, D. Jiang
  Nat. Catal. 7 (2024) 195-206
• Asymmetric Copper-Sulphur Sites Promote C-C Coupling for Selective CO₂ Electroreduction to C₂ Products
  L. Liang, L. Yang, T. Heine, A. Arinchtein, X. Wang, J. Hübner, J. Schmidt, A. Thomas, P. Strasser
  Adv. Energy Mater. 14 (2024) 2304224
• Tunable Crystallinity and Electron Conduction in Wavy 2D Conjugated Metal-Organic Frameworks via Halogen Substitution
  K. Jastrzembski, Y. Zhang, Y. Lu, L. Sporrer, D. Pohl, B. Rellinghaus, A. L. Waentig, H. Zhang, D. M_cke, S. Fu, M. Polozij, X. Li, J. Zhang, M. Wang, A. Morag, M. Yu, A. Mateo_Alonso, H. I. Wang, M. Bonn, U. Kaiser, T. Heine, R. Dong, X. Feng
  Small 20 (2024) 2306732
• Skew trapezoidal bipyramidal distortion in MoS₆ unit stabilizing distorted phases of 1T-MoS₂ single layer
  M. P. Austeria, P. V. Babu, T. Heine, S. Sampath, D. H. Kim
  Appl. Surf. Sci. 652 (2024) 159303
• Ultrastrong Electron‐Phonon Coupling in Uranium‐Organic Frameworks Leading to Inverse Luminescence Temperature Dependence
  D.-H. Chen, N. Vankova, G. Jha, X. Yu, Y. Wang, L. Lin, F. Kirschhöfer, R. Greifenstein, E. Redel, T. Heine, C. Wöll
  Angew. Chem. Int. Ed. 63 (2024) e202318559
  Angew. Chem. 136 (2024) e202318559
• Unveiling Pseudo-Inert Basal Plane for Electrocatalysis in 2D Semiconductors: Critical Role of Reversal_Activation Mechanism
  Y. Zang, Q. Wu, S. Wang, B. Huang, Y. Dai, T. Heine, Y. Ma
  Adv. Energy. Mater. 14 (2024) 2303953
• Rational Molecular Design of Redox-Active Carbonyl-Bridged Heterotriangulenes for High-Performance Lithium-Ion Batteries
  X. Shu, L. Hu, T. Heine, Y. Jing
  Adv. Sci. 11 (2024) 2306680
• Edge Conductivity in PtSe₂ Nanostructures
  R. Kempt, A. Kuc, T. Brumme, T. Heine
  Small Struct. 5 (2024) 2300222

• A Thiophene Backbone Enables Two-Dimensional Poly(arylene vinylene)s with High Charge Carrier Mobility
  Y. Liu, H. Zhang, H. Yu, Z. Liao, S. Paasch, S. Xu, R. Zhao, E. Brunner, M. Bonn, H. I. Wang, T. Heine, M. Wang, Y. Mai, X. Feng
  Angew. Chem. Int. Ed. 62 (2023) e202305978
  Angew. Chem. 135 (2023) e202305978
• Covalent Trapping of Cyclic-Polysulfides in Perfluorinated Vinylene-Linked Frameworks for Designing Lithium-Organosulfide Batteries
  S. Haldar, A. L. Waentig, A. R. Ramuglia, P. Bhauriyal, A. H. Khan, D. L. Pastoetter, M. A. Isaacs, A. De, E. Brunner, M. Wang, T. Heine, I. M. Weidinger, X. Feng, A. Schneemann, S. Kaskel
  ACS Energy Lett. 8 (2023) 5098-5106
• Variability of Radionuclide Sorption Efficiency on Muscovite Cleavage Plane
  J. Schabernack, A. F. Oliveira, T. Heine, C. Fischer
  Adv. Theory Simul. 6 (2023) 2300406
• Bottom-Up Synthesis of Crystalline Covalent Organic Framework Nanosheets, Nanotubes, and Kippah Vesicles: An Odd-Even Effect Induction
  K. Koner, A. Sadhukhan, S. Karak, H. S. Sasmal, Y. Ogaeri, Y. Nishiyama, S. Zhao, M. Polozij, A. Kuc, T. Heine, R. Banerjee
  J. Am. Chem. Soc. 145 (2023) 14475-14483
• A Quasi-2D Polypyrrole Film with Band-Like Transport Behavior and High Charge-Carrier Mobility
  K. Liu, J. Réhault, B. Liang, M. Hambsch, Y. Zhang, S. Seçkin, Y. Zhou, R. Shivhare, P. Zhang, M. Polozij, T. A. F. König, H. Qi, S. Zhou, A. Fery, S. C. B. Mannsfeld, U. Kaiser, T. Heine, N. Banerji, R. Dong, X. Feng
  Adv. Mater. 35 (2023) 2303288
• Thiol-based defect healing of WSe₂ and WS₂
  A. Schwarz, H. Alon-Yehezkel, A. Levi, R. K. Yadav, K. Majhi, Y. Tzuriel, L. Hoang, C. S. Bailey, T. Brumme, A. J. Mannix, H. Cohen, E. Yalon, T. Heine, E. Pop, O. Cheshnovsky, D. Naveh
  npj 2D Mater. and Appl. 7 (2023) 59
• Magnetic Coupling Control in Triangulene Dimers
  H. Yu, T. Heine
  J. Am. Chem. Soc. 145 (2023) 19303-19311
• Relaxation effects in twisted bilayer molybdenum disulfide: structure, stability, and electronic properties
  F. M. Arnold, A. Ghasemifard, A. Kuc, J. Kunstmann, T. Heine
  2D Mater. 10 (2023) 045010
• Solution-Processed Formation of DNA-Origami-Supported Polyoxometalate Multi-Level Switches with Countercation- Controlled Conductance Tunability
  E. Vogelsberg, M. Moors, A. S. Sorokina, D. A. Ryndyk, S. Schmitz, J. S. Freitag, A. V. Subbotina, T. Heine, B. Abel, K. Y. Monakhov
  Chem. Mater. 35 (2023) 5447-5457
• Predicting Magnetic Coupling and Spin-Polarization Energy in Triangulene Analogues
  H. Yu, J. Sun, T. Heine
  J. Chem. Theory Comput. 19 (2023) 3486-3497
• A thienyl-benzodithiophene-based two-dimensional conjugated covalent organic framework for fast photothermal conversion
  Y. Liu, M. Wang, C. Dong, H. Yu, Y. Lu, X. Huang, S. Paasch, E. Brunner, T. Heine, F. Song, F. Auras, F. Xu, Y. Mai, X. Feng
  J. Polym. Sci. 61 (2023) 1843-1848
• Near IR bandgap semiconducting 2D conjugated metal-organic framework with rhombic lattice and high mobility
  L. Sporrer, G. Zhou, M. Wang, V. Balos, S. Revuelta, K. Jastrzembski, M. Löffler, P. Petkov, T. Heine, A. Kuc, E. Cánovas, Z. Huang, X. Feng, R. Dong
  Angew. Chem. Int. Ed. 62 (2023) 1433-7851
  Angew. Chem. 135 (2023) e202300186
• Understanding MOF Flexibility: An Analysis Focused on Pillared Layer MOFs as a Model System
  I. Senkovska, V. Bon, L. Abylgazina, M. Mendt, J. Berger, G. Kieslich, P. Petkov, J. L. Fiorio, J.-O. Joswig, T. Heine, L. Schaper, C. Bachetzky, R. Schmid, R. A. Fischer, A. Pöppl, E. Brunner, S. Kaskel
  Angew. Chem. Int. Ed. 62 (2023) e202218076
  Angew. Chem. 135 (2023) e202218076
• Two-dimensional materials - A ROMANCE in four dimensions
  T. Heine
  Bunsen-Magazin 2 (2023) 58
• 2D Few-Layered PdPS: Toward High-Efficient Self-Powered Broadband Photodetector and Sensors
  P. K. Roy, N. Antonatos, T. Li, Y. Jing, J. Luxa, J. Azadmanjiri, P. Marvan, T. Heine, Z. Sofer
  ACS Appl. Mater. Interfaces 15 (2023) 1859-1870
• Ultrathin positively charged electrode skin for durable anion-intercalation battery chemistries
  D. Sabaghi, Z. Wang, P. Bhauriyal, Q. Lu, A. Morag, D. Mikhailovia, P. Hashemi, D. Li, C. Neumann, Z. Liao, A. M. Dominic, A. S. Nia, R. Dong, E. Zschech, A. Turchanin, T. Heine, M. Yu, X. Feng
  Nat. Comm. 14 (2023) 760
• Sulfide Bridged Covalent Quinoxaline Frameworks for Lithium-Organo-Sulfide Battery
  S. Haldar, P. Bhauriyal, A. R. Ramuglia, A. H. Khan, S. De Kock, A. Hazra, V. Bon, D. L. Pastoetter, S. Kirchhoff, L. Shupletsov, A. De, M. A. Isaacs, X. Feng, M. Walter, E. Brunner, I. M. Weidinger, T. Heine, A. Schneemann, S. Kaskel
  Adv. Materials 35 (2023) 2210151
• Vibrational spectroscopy of Cu⁺(H₂)₄: about anharmonicity and fluxionality
  J. Jin, T. Wulf, M. Jorewitz, T. Heine, K. R. Asmis
  Phys. Chem. Chem. Phys. 25 (2023) 5262-5270
• Semiconducting Conjugated Coordination Polymer with High Charge Mobility Enabled by “4 + 2” Phenyl Ligands
  X. Huang, S. Fu, C. Lin, Y. Lu, M. Wang, P. Zhang, C. Huang, Z. Li, Z. Liao, Y. Zou, J. Li, S. Zhou, M. Helm, P. St. Petkov, T. Heine, M. Bonn, H. I. Wang, X. Feng, R. Dong
  J. Am. Chem. Soc. (2023) 2430
• Spin-Orbit Coupling corrections for the GFN-xTB method
  G. Jha, T. Heine
  J. Chem. Phys. 158 (2023) 044120
• Covalent Organic Framework Thin-Film Photodetectors from Solution-Processable Porous Nanospheres
  S. Bag, H. S. Sasmal, S. P. Chaudhary, K. Dey, D. Blätte, R. Guntermann, Y. Zhang, M.Polozij, A. Kuc, A. Shelke, R. K. Vijayaraghavan, T. G. Ajithkumar, S. Bhattacharyya, T. Heine, T. Bein, R. Banerjee
  J. Am. Chem. Soc. 145 (2023) 1649-1659

• Precise tuning of interlayer electronic coupling in layered conductive metal-organic frameworks
  Y. Lu, Y. Zhang, C.-Y. Yang, S. Revuelta, H. Qi, C. Huang, W. Jin, Z. Li, V. Vega-Mayoral, Y. Liu, X. Huang, D. Pohl, M. Polozij, S. Zhou, E. Cánovas, T. Heine, S. Fabiano, X. Feng, R. Dong
  Nat. Comm. 13 (2022) 7240
• Structure-Imposed Electronic Topology in Cove-Edged Graphene Nanoribbons.
  F. M. Arnold, T.-J. Liu, A. Kuc, T. Heine
  Phys. Rev. Lett. 129 (2022) 216401
• A molecular flip-flop for separating heavy water
  T. Heine, R. Q. Snurr
  Nature 611 (2022) 243-244
• What is the maximum charge uptake of Lindqvist-type polyoxovanadates in organic_inorganic heterostructures?
  A. S. Sorokina, D. A. Ryndyk, K. Y.. Monakhov, T. Heine
  Phys. Chem. Chem. Phys. 24 (2022) 26848-26852
• STM-induced ring closure of vinylheptafulvene molecular dipole switches on Au(111)
  K. H. Au-Yeung, T. Kühne, O. Aiboudi, S. Sarkar, O. Guskova, D. A. Ryndyk, T. Heine, F. Lissel, F. Moresco
  Nanoscale Adv. 4 (2022) 4351-4357
• Vinylene-Linked 2D Conjugated Covalent Organic Frameworks by Wittig Reaction
  Y. Liu, S. Fu, D. L. Pastoetter, A. H. Khan, Y. Zhang, A. Dianat, S. Xu, Z. Liao, M. Richter, M. Yu, M. Polozij, E. Brunner, G. Cuniberti, T. Heine, M. Bonn, H. I. Wang, X. Feng
  Angew. Chem. Int. Ed. 61 (2022) e202209762
  Angew. Chem. 134 (2022) e2022099762
• Shedding Light on the Enigmatic TcO₂·xH₂O Structure with Density Functional Theory and EXAFS Spectroscopy
  A. F. Oliveira, A. Kuc, T. Heine, U. Abram, A. C. Scheinost
  Chem. Eur. J. 28 (2022) e202202235
• Formation of a super-dense hydrogen monolayer on mesoporous silica
  R. Balderas-Xicohténcatl, H.-H. Lin, C. Lurz, L. Daemen, Y. Cheng, K. Cychosz Struckhoff, R. Guillet-Nicolas, G. Schütz, T. Heine, A. J. Ramirez-Cuesta, M. Thommes, M. Hirscher
  Nat. Chem. 14 (2022) 1319-1324
• Optimal acceleration voltage for near-atomic resolution imaging of layer-stacked 2D polymer thin films
  B. Liang, Y. Zhang, C. Leist, Z. Ou, M. Polozij, Z. Wang, D. Mücke, R. Dong, Z. Zheng, T. Heine, X. Feng, U. Kaiser, H. Qi
  Nat. Comm. 13 (2022) 3948
• Main-group metal elements as promising active centers for single-atom catalyst toward nitric oxide reduction reaction
  Q. Wu, B. Huang, Y. Dai, T. Heine, Y. Ma
  npj 2D Mater. and Appl. 6 (2022) 52
• Cation-selective two-dimensional polyimine membranes for high-performance osmotic energy conversion
  Z. Zhang, P. Bhauriyal, H. Sahabudeen, Z. Wang, X. Liu, M. Hambsch, S. C. B. Mannsfeld, R. Dong, T. Heine, X. Feng
  Nat. Comm. 13 (2022) 3935
• The structural and electronic richness of buckled honeycomb AsP bilayers
  J. Arcudia, B. Emrem, T. Heine, G. Merino
  Nanoscale 14 (2022) 10136-10142
• Atomically Dispersed Pentacoordinated-Zirconium Catalyst with Axial Oxygen Ligand for Oxygen Reduction Reaction
  X. Wang, Y. An, L. Liu, L. Fang, Y. Liu, J. Zhang, H. Qi, T. Heine, T. Li, A. Kuc, M. Yu, X. Feng
  Angew. Chem. Intl. Ed. 61 (2022) e202209746
• 2D Conjugated Polymers: Exploiting Topological Properties for the Rational Design of Metal-Free Photocatalysts
  Y. Jing, X. Zhu, S. Maier, T. Heine
  Trends Chem. 4 (9) (2022) 792-806
  chemrxiv.org
• DFTB Parameters for the Periodic Table: Part III, Spin-Orbit Coupling
  G. Jha, T. Heine
  J. Chem. Theory Comput 18 (2022) 4472-4481
• Chemical Affinity of Ag-Exchanged Zeolites for Efficient Hydrogen Isotope Separation
  L. Zhang, T. Wulf, F. Baum, W. Schmidt, T. Heine, M. Hirscher
  Inorg. Chem. 61 (2022) 9413-9420
• Porous Dithiine - Linked Covalent Organic Framework as a Dynamic Platform for Covalent Polysulfide Anchoring in Lithium - Sulfur Battery Cathodes
  S. Haldar, M. Wang, P. Bhauriyal, A. Hazra, A. H. Khan, V. Bon, Mark A. Isaacs, A.De, L. Shupletsov, T. Boenke, J. Grothe, T. Heine, E. Brunner, X. Feng, R. Dong, A. Schneemann, S. Kaskel
  J. Am. Chem. Soc. 144 (2022) 9101-9112
• Stacking Polymorphism in PtSe₂ Drastically Affects Its Electromechanical Properties
  R. Kempt, S. Lukas, O. Hartwig, M. Prechtl, A. Kuc, T. Brumme, S. Li, D. Neumaier, M. C. Lemme, G. S. Duesberg, T. Heine
  Adv. Sci. 9 (2022) 2201272
• Catalysing the Performance of Li-Sulfur Batteries with Two-Dimensional Conductive Metal Organic Frameworks
  P. Bhauriyal, T. Heine
  J. Mater. Chem. A 10 (2022) 12400-12408
• London Dispersion-Corrected Density Functionals Applied to van der Waals Stacked Layered Materials: Validation of Structure, Energy, and Electronic Properties
  B. Emrem, R. Kempt, K. Finzel, T. Heine
  Adv. Theory Simul. 5(7) (2022) 2200055
• Highly Accessible and Dense Surface Single Metal FeN₄ Active Sites for Promoting Oxygen Reduction
  G. Chen, Y. An, S. Liu, F. Sun, H. Qi, H. Wu, Y. He, P. Liu, R. Shi, J. Zhang, A. B. Kuc, U. Kaiser, T. Zhang, T. Heine, G. Wu, X. Feng
  Energy Environ. Sci. 15 (2022) 2619-2628
• Hierarchical Assembly and Sensing Activity of Patterned Graphene-Hamilton Receptor Nanostructures
  L. Bao, B. Zhao, M. Ali, M. Assebban, B. Yang, M. Kohring, D. Ryndyk, T. Heine, H. B. Weber, M. Halik, F. Hauke, A. Hirsch
  Adv. Mater. Interfaces 9 (2022) 2200425
• Isotope-selective pore opening in a flexible metal-organic framework
  L. Bondorf, J. L. Fiorio, V. Bon, L. Zhang, M. Maliuta, S. Ehrling, I. Senkovska, J. D. Evans, J.-O. Joswig, S. Kaskel, T. Heine, M. Hirscher
  Sci. Adv. 8 (2022) eabn7035
• Identification of a Two-Coordinate Iron(I)-Oxalate Complex
  M. Mayer, N. Vankova, F. Stolz, B. Abel, T. Heine, K. R. Asmis
  Angew. Chem. Intl. Ed. 61 (2022) e202117855
• A perfect match between borophene and aluminium in the AlB₃ heterostructure with covalent AI-B bonds, multiple Dirac points and a high Fermi velocity
  Y. Jiao, F. Ma, X. Zhang, T. Heine
  Chem. Sci. 13 (2022) 1016-1022
• Statistical Representation of Stacking Disorder in Layered Covalent Organic Frameworks
  Yingying Zhang, M. Polozij, T. Heine
  Chem. Mater. 34 (2022) 2376-2381

• Transition metal on topological chiral semimetal PdGa with tailored hydrogen adsorption and reduction
  Q. Yang, G. Li, Y. Zhang, J. Liu, J. Rao, T. Heine, C. Felser, Y. Sun
  npj Computational Materials 7 (2021) 207
• Semimetallic square-octagon two-dimensional polymer with high mobility
  T.-J. Liu, M. A. Springer, N. Heinsdorf, A. Kuc, R. Valentí, T. Heine
  Phys. Rev. B 104 (2021) 205419
• On-Surface Formation of Cyano-Vinylene Linked Chains by Knoevenagel Condensation
  K. H. Au-Yeung, T. Kühne, D. Becker, M. Richter, D. A. Ryndyk, G. Cuniberti, T. Heine, X. Feng, F. Moresco
  Chem. Eur. J. 27 (2021) 17336-17340
• B₁₂X₁₁(H₂)^-: exploring the limits of isotopologue selectivity of hydrogen adsorption
  T. Wulf, J. Warneke, T. Heine
  RSC Adv. 11 (2021) 28466-28475
• Investigation of CO₂ Orientational Dynamics through Simulated NMR Line Shapes
  P. Melix and T. Heine
  ChemPhysChem 22 (2021) 2336-2341
• Rational Design of Two-Dimensional Binary Polymers from Heterotriangulenes for Photocatalytic Water Splitting
  Z. Zhou, M. A. Springer, W. Geng, X. Zhu, T. Li, M. Li, Yu Jing, T. Heine
  J. Phys. Chem. Lett. 12 (2021) 8134-8140
• Interfacial Synthesis of Layer-Oriented 2D Conjugated Metal-Organic Framework Films toward Directional Charge Transport
  Z. Wang, L. S. Walter, M. Wang, P. St. Petkov, B. Liang, H. Qi, N. N. Nguyen, M. Hambsch, H. Zhong, M. Wang, S. Park, L. Renn, K. Watanabe, T. Taniguchi, S. C. B. Mannsfeld, T. Heine, U. Kaiser, S. Zhou, R. T. Weitz, X. Feng, and R. Dong
  J. Am. Chem. Soc. 143 (2021) 13624-13632
• Surface-Modified Phthalocyanine-Based Two-Dimensional Conjugated Metal-Organic Framework Films for Polarity-Selective Chemiresistive Sensing
  M. Wang, Z. Zhang, H. Zhong, X. Huang, W. Li, M. Hambsch, P. Zhang, Z. Wang, P. St. Petkov, T. Heine, S. C. B. Mannsfeld, X. Feng, R. Dong
  Angew. Chem. Intl. Ed. 60 (2021) 18666-18672
  Angew. Chem. 133 (2021) 18814-18820
• Strong Binding of Noble Gases to [B₁₂X₁₁]^-: A Theoretical Study
  K. Wöhner, T. Wulf, N. Vankova, T. Heine
  J. Phys. Chem. A 125 (2021) 4760-4765
• Chirality Remote Control in Nanoporous Materials by Circularly Polarized Light
  A. B. Kanj, J. Bürck, N. Vankova, C. Li, D. Mutruc, A. Chandresh, S. Hecht, T. Heine, L. Heinke
  J. Am. Chem. Soc. 143 (2021) 7059-7068
• Oriented Growth of In-Oxo Chain Based Metal-Porphyrin Framework Thin Film for High-Sensitive Photodetector
  Y. Tian, N. Vankova, P. Weidler, A. Kuc, T. Heine, C. Wöll, Z. Gu, J. Zhang
  Adv. Sci. 8 (2021) 2100548
• 2D Honeycomb-Kagome Polymer Tandem as Effective Metal-Free Photocatalysts for Water Splitting
  Y. Jing, Z. Zhou, W. Geng, X. Zhu, T. Heine
  Adv. Mater. 33 (2021) 2008645
• A Two-Dimensional Polyimide-Graphene Heterostructure with Ultra-fast Interlayer Charge Transfer
  K. Liu, J. Li, H. Qi, M. Hambsch, J. Rawle, A. R Vázquez, A. S. Nia, A. Pashkin, H. Schneider, M. Polozij, T. Heine, M. Helm, S. C. B. Mannsfeld, U. Kaiser, R. Dong, X. Feng
  Angew. Chem. Intl. Ed. 60 (2021) 13859-13864
  Angew. Chem. 133 (2021) 13978-13983
• Half-Auxeticity and Anisotropic Transport in Pd Decorated Two-Dimensional Boron Sheets
  F. Ma, Y. Jiao, W. Wu, Y. Liu, S. A. Yang, T. Heine
  Nano Lett. 21 (2021) 2356-2362
• Comprehensive Bonding Analysis of Tetravalent f-Element Complexes of the Type [M(salen)₂]
  R. Kloditz, T. Radoske, M. Schmidt, T. Heine, T. Stumpf, M. Patzschke
  Inorg. Chem. 60 (2021) 2514-2525
• Corrigendum: 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. Intl. Ed. 60 (2021) 2734-2735
  Angew. Chem. 133 (2021) 2766-2767
• Enhancement of basal plane electrocatalytic hydrogen evolution activity via joint utilization of trivial and non-trivial surface states
  Q. Yang, C. Le, G. Li, T. Heine, C. Felser, Y. Sun
  Appl. Mater. Today 22 (2021) 100921
• Lithium-Assisted Exfoliation of Palladium Thiophosphate Nanosheets for Photoelectrocatalytic Water Splitting
  B. Wu, R. Kempt, E. Kovalska, J. Luxa, A. Kuc, T. Heine, Z. Sofer
  ACS App. Nano Mater. 4 (2021) 441-448

• High-Mobility Semiconducting Two-Dimensional Conjugated Covalent Organic Frameworks with p-Type Doping
  M. Wang, M. Wang, H.-H. Lin, M. Ballabio, H. Zhong, M. Bonn, S. Zhou, T. Heine, E. Cánovas, R. Dong, X. Feng
  J. Am. Chem. Soc. 142 (2020) 21622-21627
• Liquid Exfoliated SnP₃ Nanosheets for Very High Areal Capacity Lithium-Ion Batteries
  R. Tian, A. Griffin, M. McCrystall, M. Breshears, A. Harvey, C. Gabbett, D. V. Horváth, C. Backes, Y. Jing, T. Heine, S.-H. Park, J. Coelho, V. Nicolosi, M. Nentwig, C. Benndorf, O. Oeckler, J. N. Coleman
  Adv. Energy Mater. 11 (2020) 2002364
• Analytical approach to phonon calculations in the SCC-DFTB framework
  V. Bačić, T. Heine, A. Kuc
  J. Chem. Phys. 153 (2020) 144109
• Blue Phosphorene Bilayer Is a Two-Dimensional Metal and an Unambiguous Classification Scheme for Buckled Hexagonal Bilayers
  J. Arcudia, R. Kempt, M. E. Cifuentes-Quintal, T. Heine, G. Merino
  Phys. Rev. Lett. 125 (2020) 196401
• Fragment-Based Restricted Active Space Configuration Interaction with Second-Order Corrections Embedded in Periodic Hartree-Fock Wave Function
  H.-H. Lin, L. Maschio, D. Kats, D. Usvyat, T. Heine
  J. Chem. Theory Comput. 16 (2020) 7100-7108
• Near-atomic-scale observation of grain boundaries in a layer-stacked two-dimensional polymer
  H. Qi, H. Sahabudeen, B. Liang, M. Polozij, M. A. Addicoat, T. E. Gorelik, M. Hambsch, M. Mundszinger, S. Park, B. V. Lotsch, S. C. B. Mannsfeld, Z. Zheng, R. Dong, T. Heine, X. Feng, U. Kaiser
  Sci. Adv. 6 (2020) eabb5976
• Stone-Wales Defects Cause High Proton Permeability and Isotope Selectivity of Single-Layer Graphene
  Y. An, A. Oliveira, T. Brumme, A. Kuc, T. Heine
  Adv. Mater. 32(37) (2020) 2002442
• β-PdBi₂ monolayer: two-dimensional topological metal with superior catalytic activity for carbon dioxide electroreduction to formic acid.
  X. Zhu, Y. Wangad, Y. Jin, T. Heine, Y. Li
  Mater. Today Adv. 8 (2020) 100091
• Identification of Prime Factors to Maximize the Photocatalytic Hydrogen Evolution of Covalent Organic Frameworks
  S. Ghosh, A. Nakada, M. A. Springer, T. Kawaguchi, K. Suzuki, H. Kaji, I. Baburin, A. Kuc, T. Heine, H. Suzuki, R. Abe, S. Seki
  J. Am. Chem. Soc. 142 (2020) 9752-9762
• Two-Dimensional Boronate Ester Covalent Organic Framework Thin Films with Large Single Crystalline Domains for a Neuromorphic Memory Device
  SW. Park, Z. Liao, B. Ibarlucea, H. Qi, H.-H. Lin, D. Becker, J. Melidonie, T. Zhang, H. Sahabudeen, L. Baraban, C.-K. Baek, Z. Zheng, E. Zschech, A. Fery, T. Heine, U. Kaiser, G. Cuniberti, R. Dong, X. Feng
  Angew. Chem. 132 (2020) 8295-8301
• Making 2D topological polymers a reality
  Y. Jing, T. Heine
  Nat. Mater. 19 (2020) 823-824
• London Dispersion Governs the Interaction Mechanism of Small Polar and Non-Polar Molecules in Metal-Organic Frameworks
  P. Melix, T. Heine
  J. Phys. Chem. C 124 (2020) 11985-11989
• Topological two-dimensional polymers
  M. A. Springer, T.-J. Liu, A. Kuc, T. Heine
  Chem. Soc. Rev. 49 (2020) 2007-2019
• Two-dimensional Noble-Metal Chalcogenides and Phosphochalcogenides
  R. Kempt, A. B. Kuc, T. Heine
  Angew. Chem. Intl. Ed. 59 (2020) 9242-9254
  Angew. Chem. 132 (2020) 9328-9341
• Proximity Effect in Crystalline Framework Materials: Stacking-Induced Functionality in MOFs and COFs
  A. Kuc, M. A. Springer, K. Batra, R. Juarez-Mosqueda, C. Wöll, T. Heine
  Adv. Funct. Mater. 30 (2020) 1908004
• Highly Crystalline and Semiconducting Imine-Based Two-Dimensional Polymers Enabled by Interfacial Synthesis
  H. Sahabudeen, H. Qi, M. Ballabio, M. Polozij, S. Olthof, R. Shivhare, Y. Jing, S.-W. Park, K. Liu, T. Zhang, J. Ma, B. Rellinghaus, S. Mannsfeld, T. Heine, E. Cánovas, Z. Zheng, U. Kaiser, R. Dong, X. Feng
  Angew. Chem. Intl. Ed. 59 (2020) 6028-6036
  Angew. Chem. 132 (2020) 6084-6092
• A Memory Nanodevice Based on Zn-MOF-74: A Molecular Dynamics Study
  M. Suyetin, T. Heine
  J. Mater. Chem. C 8 (2020) 1567-1570
• Artificial Relativistic Molecules
  J. W. Park, H. S. Kim, T. Brumme, T. Heine, H. W. Yeom
  Nat. Comm. 11 (2020) 815
• Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids
  K. Batra, S. Zahn, T. Heine
  Adv. Theory Simul. 3(1) (2020) 1900192

• Nature and Surface Interactions of Sulfur-Containing Deposits on V₂O₅-WO₃/TiO₂ Catalysts for SCR-DeNO_x
  T. Rammelt, A. Kuc, J. Böhm, T. Heine, R. Gläser
  Emiss. Control Sci. Technol. 5(4) (2019) 297-306
• On-water surface synthesis of crystalline, few-layer two-dimensional polymers assisted by surfactant monolayers
  K. Liu, H. Qi, R. Dong, R. Shivhare, M. Addicoat, T. Zhang, H. Sahabudeen, T. Heine, S. Mannsfeld, U. Kaiser, Z. Zheng, X. Feng
  Nat. Chem. 11 (2019) 994-1000
• Unveiling Electronic Properties in Metal-Phthalocyanine-based Pyrazine-linked Conjugated Two-Dimensional Covalent Organic Frameworks
  M. Wang, M. Ballabio, M. Wang, H.-H. Lin, B. P. Biswal, X. Han, S. Paasch, E. Brunner, P. Liu, M. Chen, M. Bonn, T. Heine, S. Zhou, E. Canovas, R. Dong, X. Feng
  J. Am. Chem. Soc. 141 (2019) 16810-16816
• On the Chemistry and Diffusion of Hydrogen in the Interstitial Space of Layered Crystals h-BN, MoS₂, and Graphite
  Y. An, A. Kuc, P. Petkov, M. Lozada-Hidalgo, T. Heine
  Small 15 (2019) 1901722
• High Precision Size Recognition and Separation in Synthetic 1D Nanochannels
  D. Jiang, P. Wang, Q. Jiang, X. Chen, M. Addicoat, N. Huang, S. Dalapati, T. Heine, F. Huo
  Angew. Chem. Intl. Ed. 58 (2019) 15922-15927
  Angew. Chem. 131 (2019) 16069-16074
• A Ligand Field Molecular Mechanics Study of CO2-Induced Breathing in the Metal-Organic Framework DUT-8(Ni)
  P. Melix, F. Paesani, T. Heine
  Adv. Theory Simul. 2(11) (2019) 1900098
• Engineering crystalline quasi-two-dimensional polyaniline thin film with enhanced electrical and chemiresistive sensing performances
  T. Zhang, H. Qi, Z. Liao, Y. D. Horev, L. A. Panes-Ruiz, P. St. Petkov, Z. Zhang, R. Shivhare, P. Zhang, K. Liu, V. Bezugly, S. Liu, Z. Zheng, S. Mannsfeld, T. Heine, G. Cuniberti, H. Haick, E. Zschech, U. Kaiser, R. Dong, X. Feng
  Nat. Comm. 10 (2019) 4225
• Crystal size versus paddle wheel deformability: selective gated adsorption transitions of the switchable metal-organic frameworks DUT-8 (Co) and DUT-8 (Ni)
  S. Ehrling, I. Senkovska, V. Bon, J. D. Evans, P. Petkov, Y. Krupskaya, V. Kataev, T. Wulf, A. Krylov, A. Vtyurin, S. Krylova, S. Adichtchev, E. Slyusareva, M. S. Weiss, B. Büchner, T. Heine, S. Kaskel
  J. Mater. Chem. A 7 (2019) 21459-21475
• Fluxional Boron Clusters: From Theory to Reality
  S. Pan, J. Barroso, S. Jalife, T. Heine, K. R. Asmis, G. Merino
  Acc. Chem. Res. 52 (2019) 2732-2744
• A semiconducting layered metal-organic framework magnet
  C. Yang, R. Dong, M. Wang, P. St. Petkov, Z. Zhang, M. Wang, P. Han, M. Ballabio, S. A. Bräuninger, Z. Liao, J. Zhang, F. Schwotzer, E. Zschech, H.-H. Klauss, E. Cánovas, St. Kaskel, M. Bonn, S. Zhou, T. Heine, X. Feng
  Nat. Comm. 10 (2019) 3260
• Bridging the green gap: MOF hetero-multilayers assembled from porphyrinic linkers identified using computational screening
  R. Haldar, K Batra, S. M. Marschner, A. B. Kuc, S. Zahn, R. A. Fischer, S. Bräse, T. Heine, C. Wöll
  Chemistry Eur. J. 25 (2019) 7847-7851
• Two-dimensional Kagome Lattices Made of Hetero Triangulenes are Dirac Semimetals or Single-Band Semiconductors
  Y. Jing, T. Heine
  J. Am. Chem. Soc. 141 (2019) 743-747
  ChemRxiv
• Dissolving uptake-hindering surface defects in metal-organic frameworks
  K. Müller, N. Vankova, L. Schöttner, T. Heine, L. Heinke
  Chem. Sci. 10 (2019) 153-160
• A Nitrogen-Rich 2D sp² Carbon-Linked Conjugated Polymer Framework as a High-Performance Cathode for Lithium-ion Batteries
  S. Xu, G. Wang, B. P. Biswal, M. Addicoat, S. Paasch, W. Sheng, X. Zhuang, E. Brunner, T. Heine, R. Berger, X. Feng
  Angew. Chem. Intl. Ed. 58 (2019) 849-853
  Angew. Chem. 131 (2019) 859-863
• Conformational isomerism controls collective flexibility in metal-organic framework DUT-8(Ni)
  P. Petkov, V. Bon, C. Hobday, A. Kuc, P. Melix, S. Kaskel, T. Düren, T. Heine
  Phys. Chem. Chem. Phys. 21 (2019) 674-680
• Non equilibrium anisotropic excitons in atomically thin ReS₂
  J. M. Urban, M. Baranowski, A. Kuc, Ł. Kłopotowski, A. Surrente, Y. Ma, D. Włodarczyk, A. Suchocki, D. Ovchinnikov, T. Heine, D. K. Maude, A. Kis, P. Plochocka
  2D Mater. 6 (2019) 015012

• Two-dimensional Pd₃P₂S₈ semiconductors as photocatalysts for the solar-driven oxygen evolution reaction: a theoretical investigation
  Y. Jing, T. Heine
  J. Mater. Chem. A 6 (2018) 23495-23501
• 2D Crystals in Three Dimensions: Electronic Decoupling of Single-Layered Platelets in Colloidal Nanoparticles
  R. Kempt, A. Kuc, J. H. Han, J. Cheon, T. Heine
  Small 14 (2018) 1803910
• PtTe Monolayer: Two-Dimensional Electrocatalyst with High Basal Plane Activity toward Oxygen Reduction Reaction
  Y. Wang, Y. Li, T. Heine
  J. Am. Chem. Soc. 140(40) (2018) 12732-12735
• Photochemical Creation of Covalent Organic 2D Monolayer Objects in Defined Shapes via a Lithographic 2D-Polymerization
  M. Servalli, K. Celebi, P. Payamyar, L. Zheng, M. Polozij, B. Lowe, A. Kuc, T. Schwarz, K. Thorwarth, A. Borgschulte, T. Heine, R. Zenobi, A.D. Schlüter
  ACS Nano 12 (11) (2018) 11294-11306
• Cavitation energies can outperform dispersion interactions
  S. He, F. Biedermann, N. Vankova, L. Zhechkov, T. Heine, R. E. Hoffman, A. De Simone, T. T. Duignan, W. M. Nau
  Nat. Chem. 10 (2018) 1252-1257
• High-mobility band-like charge transport in a semiconducting two-dimensional metal-organic framework
  R. Dong, P. Han, H. Arora, M. Ballabio, M. Karakus, Z. Zhang, Chandra Shekhar, P. Adler, P. St. Petkov, A. Erbe, S. C. B. Mannsfeld, C. Felser, T. Heine, M. Bonn, X. Feng, E. Canovas
  Nat. Materials 17 (2018) 1027-1032
• 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. S. Duesberg, M. C. Lemme
  Nano Lett. 18(6) (2018) 3738-3745
• Two-dimensional Ferroelastic Topological Insulators in Single-Layer Janus Transition Metal Dichalcogenides MSSe (M=Mo,W)
  Y. Ma, L. Kou, B. Huang, Y. Dai, and T. Heine
  Phys. Rev. B (2018) 085420
  arXiv reprint
• Conduction-band valley spin splitting in single-layer H-Tl₂O
  Y. Ma, L. Kou, A. Du, B. Huang, Y. Da, T. Heine
  Phys. Rev. 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
  J. Chem. Phys. 148 (2018) 054307
• 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
• Probing charge transfer characteristics in a donor-acceptor metal-organic framework by Raman spectroelectrochemistry and pressure- dependence studies
  P. Usov, C. Leong, B. Chan, M. Hayashi, H. Kitagawa, J. Sutton, K. Gordon, I. Hod, O. Farha, J. Hupp, M. Addicoat, A. Kuc, T. Heine, D. D'Alessandro
  Phys. Chem. Chem. Phys. 20 (2018) 25772-25779
• 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
  Nat. Nanotech. 13 (2018) 468
• Tuning the electronic structure of graphene through alkali metal and halogen atom intercalation
  S. Ahmad, P. Miró, M. Audiffred, T. Heine
  Sol. Stat. Comm. 272 (2018) 22-27
• 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
  Angew. Chem. Intl. Ed. 57 (2018) 5797-5802
  Angew. Chem. 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. En. Mat. 7 (2017) 1602928
• 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
  Nat. Comm. 8 (2017) 14496
  Pressemitteilung
• 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
• 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
• 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
  arXiv reprint
• 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. Intl. 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
• 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. Intl. Ed. 56 (2017) 801-804
  Pressemitteilung
• 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. e 25545 (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. Intl. Ed. 56 (2017) 10214-10218
  Pressemitteilung
• 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. 37 (2017) 3824-3827

• Multiple-component covalent organic frameworks
  N. Huang, L. Zhai, D. E. Coupry, M. A. Addicoat, K. Okushita, K. Nishimura, T. Heine, D. Jiang
  Nat. Comm. 7 (2016) 12325
• Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding
  R. Rüger, T. Niehaus, E. van Lenthe, T. Heine, L. Visscher
  J. Chem. Phys. 145 (2016) 184102
• Continuous-Wave Single-Crystal Electron Paramagnetic Resonance of Adsorption of Gases to Cupric Ions in the Zn(II)-Doped Porous Coordination Polymer Cu_2.965Zn_0.035(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. Intl. 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
• 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. Intl. 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 Mater. 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^II₂(α-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
  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. Comm. 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), [Na₂Pd^II₂₂O₁₂(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 Mo_1−xX_xS_2−ySe_y 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 Res. 8 (2015) 3412-3420
• 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.
  Angew. Chem. 127 (2015) 7549-7553
• 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.
• 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 Mater. 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 Lett. 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. Comm. 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

• Hexagonal Transition Metal Chalcogenide Nanoflakes with Pronounced Lateral Quantum Confinement
  P. Miro, J. H. Han, J. Cheon, T. Heine
  Angew. Chem. Intl. Ed. 53 (2014) 12624-2628
  Angew. Chem. 126 (2014) 12833-12837
• Structure, stability and infrared spectrum of capped carbon cones: a DFTB study
  H. F. Dos Santos, L. A. De Souza, W. B. De Almeida, T. Heine
  J. Phys. Chem. C 118 (2014) 24761-24768
• Noble-metal chalcogenide nanotubes
  N. Zibouche, A. Kuc, P. Miró, T. Heine
  Inorganics 2 (2014) 556-564
• Is MoS₂ a robust material for 2D electronics?
  T. Lorenz, M. Ghorbani-Asl, J.-O. Joswig, T. Heine, G. Seifert
  Nanotechnology 25 (2014) 445201
• AuToGraFS: Automatic Topological Generator for Framework Structures
  M. Addicoat, D. Coupry, T. Heine
  J. Phys. Chem. A 118 (2014) 9607-9614
• Transition-Metal Dichalcogenides for Spintronic Applications
  N. Zibouche, A. Kuc, J. Musfeldt, T. Heine
  Ann. Physik (Berlin) 526 (2014) 395-401
• Transition-metal dichalcogenide bilayers: Switching materials for spin- and valleytronic applications
  N. Zibouche, P. Philipsen, A. Kuc, T. Heine
  Phys. Rev. B 90 (2014) 125440
• An Atlas of Two-Dimensional Materials
  P. Miro, M. Audiffred, T. Heine
  Chem. Soc. Rev. 43 (2014) 6537-6554
• Hydrogen adsorption in metal-organic frameworks: the role of nuclear quantum effects
  M. Wahiduzzaman, C. F. J. Walther, T. Heine
  J. Chem. Phys. 141 (2014) 064708
• How Counterions Affect the Solution Structure of Polyoxoaurates: Insights from UV-Vis Spectral Simulations and Electrospray Mass Spectrometry
  A. Kondinski, N. Vankova, F. Schinle, P. Jäger, O. Hampe, U. Kortz, T. Heine
  Eur. J. Inorg. Chem. (2014) 3771-3778
• Electromechanical Properties of Carbon Nanotubes
  R. Juarez-Mosqueda, M. Ghorbani-Asl, A. Kuc, T. Heine
  J. Phys. Chem. C 118 (2014) 13936-13944
• B₁₈^2-: A Quasi-Planar Bowl Member of the Wankel Motor Family
  D. Moreno, S. Pan, G. Martínez-Guajardo, L. Liu Zeonjuk, R. Islas, E. Osorio, P. K. Chattaraj, T. Heine, G. Merino
  Chem. Comm. 50 (2014) 8140-8143
• The mixed gold-palladium polyoxo-noble-metalate, [NaAu^III₄Pd^II₈O₈(AsO₄)₈]^11-
  N. V. Izarova, A. Kondinski, N. Vankova, T. Heine, P. Jäger, F. Schinle, O. Hampe, U. Kortz
  Chemistry Eur. J. 20 (2014) 8556–8560.
  
  
• Grand Challenges in Computational Materials Science: From description to prediction at all scales
  T. Heine
  Frontiers In Materials 1 (2014) 7
• Electron Transport in MoWSeS Monolayers in Presence of an External Electric Field
  N. Zibouche, P. Philipsen, T. Heine, A. Kuc
  Phys. Chem. Chem. Phys. 16 (2014) 11251-11255
• 7-Azaindol-1-yl(organo)silanes and PdCl₂-Complexes thereof – Pd-Capped Tetrahedral Silicon Coordination Spheres
  S. Wahlicht, E. Brendler, T. Heine, L. Zhechkov, J. Wagler
  Organometallics 33 (2014) 2479−2488
• Electromechanical properties of small transition-metal dichalcogenide nanotubes
  N. Zibouche, M. Ghorbani-Asl, T. Heine, A. Kuc
  Inorganics 2 (2014) 155-167
• Pyridine-2-thiolate bridged tin-palladium-complexes with Sn(PdN₂Cl₂), Sn(PdN₂S₂), Sn(PdN₂C₂) and Sn(Pd₂N₄) skeleton
  E. Wächtler, R. Gericke, L. Zhechkov, T. Heine, T. Langer, B. Gerke, R. Pöttgen, J. Wagler
  Chem. Comm. 50 (2014) 5382-5384
• Nanotubes with Well-Defined Structure: Single- and Double-Walled Imogolites.
  M. P. Lourenço, L. Guimaraes, M. C. Da Silva, C. de Oliveira, T. Heine, H. A. Duarte
  J. Phys. Chem. C 118 (2014) 5945–5953
• Two Dimensional Materials Beyond MoS₂: Noble Transition Metal Dichalcogenides
  P. Miro, M. Ghorbani-Asl, T. Heine
  Angew. Chem. Intl. Ed. Engl. 53 (2014) 3015–3018
  Angew. Chem. 126 (2014) 3059-3062
• Nanoporous Designer Solids with Huge Lattice Constant Gradients: Multi-heteroepitaxy of Metal-Organic Frameworks
  Z. Wang, J. Liu, B. Lukose, Z. Gu, P. G. Weidler, H. Gliemann, T. Heine, C. Wöll
  Nano Lett. 14 (2014) 1526–1529
• Stabilization mechanism of ZnO nanoparticles by Fe doping
  J. Xiao, A. Kuc, T. Frauenheim, T. Heine
  Phys. Rev. Lett. 112 (2014) 106102
• CO₂ Reduction at Low Overpotential on Cu Electrodes in the Presence of Impurities at Subsurface
  J. Xiao, A. Kuc, T. Frauenheim, T. Heine
  J. Mater. Chem. A 2 (2014) 4885-4889
• An extension of the Universal Force Field to Metal-Organic Frameworks
  M. Addicoat, N. Vankova, F. Akter, T. Heine
  J. Chem. Theory Comput. 10 (2014) 880-891
• Highly Effective Hydrogen Isotope Separation in Nanoporous Metal-Organic Frameworks with Open Metal Sites – Direct Measurement and Theoretical Analysis
  H. Oh, I. Savchenko, A. Mavrandonakis, T. Heine, M. Hirscher
  ACS Nano 8 (2014) 761–770
• Fabrication of highly uniform gel-coatings by conversion of surface-anchored metal-organic frameworks
  M. Tsotsalas, J. Liu, B. Tettmann, S. Grosjean, A. Shahnas, Z. Wang, C. Azucena, M. D. Addicoat, T. Heine, J. Lahann, J. Overhage, S. Bräse, H. Gliemann, C. Wöll
  J. Am. Chem. Soc. 136 (2014) 8-11

• Defect-induced conductivity anisotropy in MoS₂ monolayers
  M. Ghorbani-Asl, A. N. Enyashin, A. Kuc, G. Seifert, T. Heine
  Phys. Rev. B 88 (2013) 245440
• On the Mechanism of Hydrogen Activation by Frustrated Lewis Pairs
  L. Liu Zeonjuk, N. Vankova, A. Mavrandonakis, T. Heine, G.-V. Röschenthaler, J. Eicher
  Chemistry Eur. J. 19 (2013) 17413–17424
• Chemically Stable Multi-layered Covalent Organic Nanosheets from Covalent Organic Frameworks via Mechanical Delamination
  S. Chandra, B. Biswal, S. Kandambeth, B. Lukose, S. Kunjir, M. Chaudhary, R. Babarao, T. Heine, R. Banerjee
  J. Am. Chem. Soc. 135 (2013) 17853–17861
• Enhancement of Chemical Stability and Crystallinity in Porphyrin Containing Covalent Organic Frameworks using Intra-molecular Hydrogen Bonding
  S. Kandambeth, M. K. Panda, D. B. Shinde, B. Lukose, T. Heine, R. Banerjee
  Angew. Chem. Intl. Ed. 52 (2013) 13052–13056
• Electromechanics in MoS₂ and WS₂: nanotubes vs. monolayers
  M. Ghorbani-Asl, N. Zibouche, M. Wahiduzzaman, A. F. Oliveira, A. Kuc, T. Heine
  Scientific Reports 3 (2013) 2961
• Spontaneous Ripple Formation in MoS₂ Monolayers: Electronic Structure and Transport Effects
  P. Miro, M. Ghorbani-Asl, T. Heine
  Adv. Materials 25 (2013) 5473–5475
• Disilicon Complexes with Two Hexacoordinate Si-Atoms: Paddlewheel Shaped Isomers with (ClN₄)Si−Si(S₄Cl) and (ClN₂S₂)Si−Si(S₂N₂Cl) Skeleton
  J. Wagler, E. Brendler, T. Heine, L. Zhechkov
  Chemistry Eur. J. 19 (2013) 14296–14303
• Chemical Speciation of Metal Complexes from Chemical Shift Calculations – The Interaction of 2-Amino-N Hydroxypropanamide with V(V) in Aqueous Solution
  H. A. Duarte, N. Vankova, I. P. Ferreira, E. B. Paniago, T. Heine
  J. Phys. Chem. B 117 (2013) 11670–11680
• DFTB Parameters for the Periodic Table: Part 1, Electronic Structure
  M. Wahiduzzaman, A. F. Oliveira, P. Philipsen, L. Zhechkov, E. van Lenthe, H. A. Witek, T. Heine
  J. Chem. Theory Comput. 9 (2013) 4006–4017
• The Stacking in Bulk and Bilayer Hexagonal Boron Nitride
  G. Constantinescu, A. Kuc, T. Heine
  Phys. Rev. Lett. 111 (2013) 036104
• Grand-Canonical Quantized Liquid Density-Functional Theory in a Car-Parrinello Implementation
  C. F. J. Walther, S. Patchkovskii, T. Heine
  J. Chem. Phys. 139 (2013) 034110
• Interaction of Small Gases with the Unsaturated Metal Centers of the HKUST-1 Metal Organic Framework
  B. Supronowicz, A. Mavrandonakis, T. Heine
  J. Phys. Chem. C 117 (2013) 14570–14578
• Density Functional Theory and Beyond for Band Gap Screening: Performance for Transition-Metal Oxides and Dichalcogenides.
  W. Li, C. F. J. Walther, A. Kuc, T. Heine
  J. Chem. Theory Comput. 9 (2013) 2950–2958
• Strain-dependent modulation of conductivity in single-layer transition-metal dichalcogenides
  M. Ghorbani-Asl, S. Borini, A. Kuc, T. Heine
  Phys. Rev. B 87 (2013) 235434
• On the gas-phase dimerization of negatively charged closo-dodecaborates: a theoretical study
  L. Liu Zeonjuk, N. Vankova, C. Knapp, D. Gabel, T. Heine
  Phys. Chem. Chem. Phys. 15 (2013) 10358-10366
• A Combined Pulsed Electron Paramagnetic Resonance Spectroscopic and DFT Analysis of the ¹³CO₂ and ¹³CO Adsorption in the Metal-Organic Framework Cu_1.97Zn_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
• Stability and Electronic Properties of 3D Covalent Organic Frameworks
  B. Lukose, A. Kuc, T. Heine
  J. Mol. Modeling 19 (2013) 2143–2148

• 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. (2012)
• 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

• 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. Comm. 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

• 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
• 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. Comm. 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, F. Schinle, O. Hampe, 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, G. Seifert
  Phys. Rev. B 81 (2010) 085430

• 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

• 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

• 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 Lett. 7 (2007) 1-5
• Computersimulationen: Struktur, Dynamik und Eigenschaften von Nanostrukturen
  T. Heine, G. Seifert
  Wiss. Z. TU Dresden 56 (2007) 25-30
• 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

• 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)
• Proton magnetic shielding tensor in benzene – from the individual molecule to the crystal
  T. Heine, C. Corminboeuf, G. Grossmann, U. Haeberlen
  Angew. Chem. Intl. Ed. 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

• 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. 158 (2005) 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

• Fullerenes
  T. Heine
  in: Calculation of NMR and EPR parameters: Theory and Applications, M. Kaupp, M. Bühl, V. G. Malkin Eds., Wiley-VCH (2004) 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) 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) 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@C₈₀ 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

• 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

• 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

• 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 (2001)
  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, eBook ISBN: 9780080543918

• 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) 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) 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) 217
• 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
  Nat. 408 (2000) 428

• 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
• 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

• 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

• 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

KONTAKT

Sekretariat

Antje Völkel
Tel.: +49 (0) 351 463 34467
E-Mail: Antje.Voelkel (at) tu-dresden.de


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TU Dresden
Fakultät Chemie und Lebensmittelchemie
Professur für Theoretische Chemie
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Pakete
TU Dresden
Fakultät Chemie und Lebensmittelchemie
Professur für Theoretische Chemie
Bergstraße 66c
01062 Dresden