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Recent Publications

• Electron holographic mapping of structural reconstruction at mono- and bilayer steps of ℎ-BN
  S. Subakti, M. Daqiqshirazi, D. Wolf, M. Linck, F. L. Kern, M. Jain, S. Kretschmer, A. V. Krasheninnikov, T. Brumme, A. Lubk
  Phys. Rev. Res. 5 (2023) 033137
• 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 Appl 7 (2023)
• Magnetic Coupling Control in Triangulene Dimers
  H. Yu, T. Heine
  J. Am. Chem. Soc. 145 (2023) 19303-19311
• How do Gold-Nanocrystal Surface Facets Affect Their Electrocatalytic Activities and The Benzocaine-Oxidation Mechanism?
  J. Rozendo, M. A.S. Garcia, S. L.S. Lima, N. Tasić, B. Emrem, J. L. Fiorio, G. Solorzano, A. H.B. Dourado, L. M. Gon_alves, T. R.L.C. Paixão, J.-O. Joswig, A. G.M. da Silva, P. Vidinha
  Surfaces and Interfaces (2023) 103282
• Accelerating Core-Level GW Calculations by Combining the Contour Deformation Approach with the Analytic Continuation of W
  R. L. P-Barrueta, D. Golze
  J. Chem. Theory Comput. (2023)
• Strong Dipolar Repulsion of One-Dimensional Interfacial Excitons in Monolayer Lateral Heterojunctions
  L. Yuan, B. Zheng, Q. Zhao, R. Kempt, T. Brumme, A. B. Kuc, C. Ma, S. Deng, A. Pan, L. Huang
  ACS Nano (2023)
• Oxidation State Dependent Conjugation Controls Electrocatalytic Activity in a Two-Dimensional Di-Copper Metal-Organic Framework
  A. M. Dominic, Z. Wang, A. Kuc, P. Petkov, K. H. Ly, T. L. H. Pham, M. Kutzschbach, Y. Cao, J. Bachmann, X. Feng, R. Dong, I. M. Weidinger
  J. Phys. Chem. C 127 (2023) 7299-7307
• Molecular engineering of naphthalene spacers in low-dimensional perovskites
  A. Mitrofanov, Y. Berencén, E. Sadrollahi, R. Boldt, D. Bodesheim, H. Weiske, F. Paulus, J. Geck, G. Cuniberti, A. Kuc, B. Voit
  J. Mater. Chem. C 11 (2023) 5024-5031
• Effect of Coulomb impurities on the electronic structure of magic angle twisted bilayer graphene
  M. S. Ramzan, Z. A. H. Goodwin, A. A. Mostofi, A. Kuc, J. Lischner
  npj 2D Mater Appl 7 (2023)
• 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
• 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. XXX (2023) XXX-XXX
• Predicting Magnetic Coupling and Spin-Polarization Energy in Triangulene Analogues
  H. Yu, J. Sun, T. Heine
  J. Chem. Theory Comput. 19 (2023) 3486-3497
• Synthesis, Structures and Photophysical Properties of Tetra- and Hexanuclear Zinc Complexes Supported by Tridentate Schiff Base Ligands
  T. Severin, V. Karabtsova, M. Börner H. Weiske, A. Kuc, B. Kersting
  Chemistry 5 (2023) 1028
• 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
  Journal of Polymer Science (2023)
• 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. (2023) e202218076
  Angew. Chem. - (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 Commun 14 (2023) 760
• A New Group of 2D Non-van der Waals Materials with Ultra Low Exfoliation Energies
  T. Barnowsky, A. V. Krasheninnikov, R. Friedrich
  Adv. Electron.Mater. (2023) 2201112
• Electronic and Excitonic Properties of MSi₂Z₄ Monolayers
  T. Woźniak, Um-e-hani, P. E. Faria Junior, M. S. Ramzan, A. B. Kuc
  Small 19 (2023) 2206444
• 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 (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. 145 (2023) 2430
• Probing Defects and Spin-Phonon Coupling in CrSBr via Resonant Raman Scattering
  K. Torres, A. Kuc, L. Maschio, T. Pham, K. Reidy, L. Dekanovsky, Z. Sofer, F. M. Ross, J. Klein
  Adv Funct Materials (2023) 2211366
• 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
• aflow++: A C++ framework for autonomous materials design
  C. Oses, M. Esters, D. Hicks, S. Divilov, H. Eckert, R. Friedrich, M. J. Mehl, A. Smolyanyuk, X. Campilongo, A. van de Walle, J. Schroers, A. G. Kusne, I. Takeuchi, E. Zurek, M. B. Nardelli, M. Fornari, Y. Lederer, O. Levy, C. Toher, S. Curtarolo
  Comp. Mat. Science 217 (2023) 111889
• aflow.org: A web ecosystem of databases, software and tools
  M. Esters, C. Oses, S. Divilov, H. Eckert, R. Friedrich, D. Hicks, M. J. Mehl, F. Rose, A. Smolyanyuk, A. Calzolari, X. Campilongo, C. Toher, S. Curtarolo
  Comp. Mat. Science 216 (2023) 111808

• 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. Commun. 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
• Benchmark of GW Methods for Core-Level Binding Energies
  J. Li, Y. Jin, P. Rinke, W. Yang, D. Golze
  J. Chem. Theory Comput. (2022)
• Combining Renormalized Singles GW Methods with the Bethe-Salpeter Equation for Accurate Neutral Excitation Energies
  J. Li, D. Golze, W. Yang
  J. Chem. Theory Comput. (2022)
• 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
• Interlayer excitons in MoSe₂/2D perovskite hybrid heterostructures - the interplay between charge and energy transfer
  M. Karpińska, J. Jasiński, R. Kempt, J. D. Ziegler, H. Sansom, T. Taniguchi, K. Watanabe, H. J. Snaith, A. Surrente, M. Dyksik, D. K. Maude, Ł. Kłopotowski, A. Chernikov, A. Kuc, M. Baranowski, P. Plochocka
  Nanoscale 14 (2022) 8085-8095
• Electronic fingerprint mechanism of NO_x sensor based on single-material SnP₃ logical junction.
  M.S. Ramzan, A.B. Kuc, H.S. Kim
  npj Comput. Mater. 8 (2022) 220
• 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
• Impact of Anion Polarizability on Ion Pairing in Microhydrated Salt Clusters
  A. Chakraborty, T. Brumme, S. Schmahl, H. Weiske, C. Baldauf, K. R. Asmis
  Chem. Sci. 13 (2022) 13187-13200
• 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) e202209762
• 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 Commun 13 (2022) 3948
• Accurate Computational Prediction of Core-Electron Binding Energies in Carbon-Based Materials: A Machine-Learning Model Combining Density-Functional Theory and GW
  D. Golze, M. Hirvensalo, P. Hernández-León, A. Aarva, J. Etula, T. Susi, P. Rinke, T. Laurila, M. A. Caro
  Chem. Mater. 34 (2022) 6240-6254
• Highly conducting single-molecule topological insulators based on mono- and di-radical cations
  L. Li, J. Z. Low, J. Wilhelm, G. Liao, S. Gunasekaran, C. R. Prindle, R. L. Starr, D. Golze, C. Nuckolls, M. L. Steigerwald, F. Evers, L. M. Campos, X. Yin, L. Venkataraman
  Nat. Chem. 14 (2022) 1061-1067
• All-Electron BSE@GW Method for K-Edge Core Electron Excitation Energies
  Y. Yao, D. Golze, P. Rinke, V. Blum, Y. Kanai
  J. Chem. Theory Comput. 18 (2022) 1569-1583
• 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. Appl. 6 (2022) 52
• 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. (2022) e202209746
• 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
• 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 (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
• Design of High-Temperature Syntheses on the Example of the Heavy-Atom Cluster Compound Sn[PtBi₆I₁₂]
  M. A. Herz, K. Finzel, M. Ruck,
  Z. Anorg. Allg. Chem. XX (2022) e202200080
• 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
• The Layered Semiconductor Cu(Sb₂S₃)[AlCl₄]
  M. Grasser, K. Finzel, M. Ruck
  Zeitschrift für anorganische und allgemeine Chemie XX (2022) e202200021
• Statistical Representation of Stacking Disorder in Layered Covalent Organic Frameworks
  Yingying Zhang, M. Polozij, T. Heine
  Chem. Mater. 34 (2022) 2376-2381
• Electrical control of orbital and vibrational interlayer coupling in bi- and trilayer 2H-MoS₂
  J. Klein, J. Wierzbowski, P. Soubelet, T. Brumme, L. Maschio, A. Kuc, K. Müller, A. V. Stier, J. J. Finley
  Phys. Rev. Materials 6 (2022) 024002
• Bi₁₂Rh₃Cu₂I₅: A 3D Weak Topological Insulator with Monolayer Spacers and Independent Transport Channels
  E. Carrillo-Aravena, K. Finzel, R. Ray, M. Richter, T. Heider, I. Cojocariu, D. Baranowski, V. Feyer, L. Plucinski, M. Gruschwitz, C. Tegenkamp, M. Ruck
  Phys. Status Solidi B 256 (2022) 2100447
• The bifunctional formalism: an alternative treatment of density functionals
  K. Finzel
  Lett. Math. Phys. 112 (2022) 4
• A perfect match between borophene and aluminium in AlB₃ heterostructure with covalent Al-B bonds, multiple Dirac points and high fermi velocity
  Y. Jiao, F. Ma, X. Zhang, T. Heine
  Chem. Sci. 13 (2022) 1016-1022

• 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
• Formation of Bi₂Ir nanoparticles in a microwave-assisted polyol process revealing the suboxide Bi₄Ir₂O
  M. Smuda, K. Finzel, M. Hantusch, J. Ströh, N. Pienack, A. Khadiev, H. Terraschke, M. Ruck, T. Doert
  Dalton Trans. 50 (2021) 17665-17674
• 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
• Closed-Loop Defect States in 2D Materials with Honeycomb Lattice Structure: Molybdenum Disulfide
  A. Niebur, T. Lorenz, J.-O, Joswig, G. Seifert, S. Gemming, M. Schreiber
  Phys. Stat. Sol. B (2021) 2100214
• 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
• Approximate Analytical Solutions for the Euler Equation for Second-Row Homonuclear Dimers
  K. Finzel
  J. Chem. Theory Comput. 17 (2021) 6832-6840
• 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
• Structural Variations and Bonding Analysis of the Rare-Earth Metal Tellurides RETe_1.875±δ (RE = Ce, Pr, Sm, Gd; 0.004 ≤ δ ≤ 0.025)
  H. Poddig, P. Gebauerand, K. Finzel, K. Stöwe, T. Doert
  Inorganic Chemistry XX (2021) XXXXX
• Lab@Home: Individualised computer-lab courses
  F. M. Arnold, J.-O. Joswig
  Lessons Learned 1 (2021) 2.26
• Detailed analysis of deformation potentials with application in orbital-free density functional theory
  K. Finzel
  Acta Cryst. B77 (2021) 458-466
• Nonradiative Energy Transfer and Selective Charge Transfer in a WS₂/(PEA)₂PbI₄ Heterostructure
  M. Karpińska, M. Liang, R. Kempt, K. Finzel, M. Kamminga, M. Dyksik, N. Zhang, C. Knodlseder, D. K. Maude, Baranowski, Ł. Kłopotowski, J. Ye, A. Kuc, and P. Plochocka
  ACS Appl. Mater. Interfaces XXX (2021) XXX-XXX
• Localization of edge states at triangular defects in periodic MoS₂ monolayers
  A. Niebur, T. Lorenz, M. Schreiber, G. Seifert, S. Gemming, J.-O. Joswig
  Phys. Rev. Mater. 5 (2021) 064001
• 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
• Tuning Valleys and Wave Functions of van der Waals Heterostructures by Varying the Number of Layers: A First-Principles Study
  M.S. Ramzan, J. Kunstmann, A.B. Kuc
  Small (2021) 202008153
• 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
• Exploring the effects of quantum decoherence on the excited-state dynamics of molecular systems
  E. Heller, J.-O. Joswig, G. Seifert
  Theor. Chem. Acc. 140 (2021) 42
• Chemical Modelling
  M. Springborg, J.-O. Joswig (Eds)
  R. Soc. Chem. 16 (2021) ISBN: 978-1-83916-170-4
• 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
• Deformation Potentials: Towards a Systematic Way beyond the Atomic Fragment Approach in Orbital-Free Density Functional Theory
  K. Finzel
  Molecules 26 (2021) 1539
• 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. XXX (2021) XXXX-XXXX (to be updated)
• 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
• TiO_x/Pt₃Ti(111) surface-directed formation of electronically responsive supramolecular assemblies of tungsten oxide clusters
  M. Moors, Y. An, A. Kuc, K. Y. Monakhov
  Beilstein J. Nanotechnol. 12 (2021) 203-212
• 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. (2021)
• Pb[PtBi₆I₁₂] - Infinite Chains of Heavy Atom Clusters
  M. A. Herz, M. Knies, K. Finzel, M. Ruck
  Z. Anorg. Allg. Chem. 647 (2021) 53-58

• Electronic Properties of Defective MoS₂ Monolayers Subject to Mechanical Deformations: A First-Principles Approach
  M. Bahmani, M. Faghihnasiri, M. Lorke, A.-B. Kuc, T. Frauenheim
  Phys. Stat. Sol. B 257 (2020) 1900541
• Dithiol–Dithione Tautomerism of 2,3-Pyrazinedithiol in the Synthesis of Copper and Silver Coordination Compounds
  S. Henfling, R. Kempt, J. Klose, A. Kuc, B. Kersting, H. Krautscheid
  Inorg. Chem. 59 (2020) 16441-16453
• 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. (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
• Freeze-Thaw-Promoted Fabrication of Clean Noble Metal Gels for Electrocatalysis and Photoelectrocatalysis
  R. Du, J.-O. Joswig, R. Hübner, X. Fan, L. Zhou, Y. Hu, A. Eychmüller
  Angew. Chem. Intl. Ed. 132 (2020) 2-10
  Angew. Chem. 132 (2020), 2-10
• Disturbance-Promoted Unconventional and Rapid Fabrication of Self-Healable Noble Metal Gels for (Photo-)Electrocatalysis
  R. Du, J.-O. Joswig, X. Fan, R. Hübner, D. Spittel, Y. Hu, A. Eychmüller
  Matter 2 (2020) 1-13
• 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
• Phosphoric Acid-Catalyzed Formation of Hydrogen-Bonded ortho-Quinone Methides. Enantioselective Cycloaddition with β-Dicarbonyl Compounds toward Benzannulated Oxygen Heterocycles
  F. Görick, S. Haseloff, M. Laue, M. Schneider, T. Brumme, C. Schneider
  J. Org. Chem. 85(18) (2020) 1699-11720
• Stone-Wales Defects Cause High Proton Permeability and Isotope Selectivity of Single-Layer Graphene
  Y. An, A. F. Oliveira, T. Brumme, A. Kuc, T. Heine
  Adv. Mater. 32(37) (2020) 2002442
• Strong band-filling-dependence of the scattering lifetime in gated MoS₂ nanolayers induced by the opening of intervalley scattering channels
  D. Romanin, T. Brumme, D. Daghero, R. S. Gonnelli, E. Piatti
  J. Appl. Phys. 128 (2020) 063907
• 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
• Small Crown-Ether Complexes as Molecular Models for Dihydrogen Adsorption in Undercoordinated Extraframework Cations in Zeolites
  T. Wulff, T.Heine
  J. Phys. Chem. C 124 (17) (2020) 9409-9415
• 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
• Twist-angle-dependent interlayer exciton diffusion in WS₂-WSe₂ heterobilayers
  L. Yuan, B. Zheng, J. Kunstmann, T. Brumme, A. B. Kuc, C. Ma, S. Deng, D. Blach, A. Pan, L. Huang
  Nat. Mater. 19 (2020) 617-623
• 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
• LaTe_1.82(1): modulated crystal structure and chemical bonding of a chalcogen-deficient rare earth metal polytelluride
  H. Poddig, K. Finzel, T. Doert
  Acta Cryst. C 76(6) (2020) 530-540
• Equilibrium Bond Lengths from Orbital-Free Density Functional Theory
  K. Finzel
  Molecules 25(8) (2020) 1771
• The Subbromide Bi₅Br₄ - On the Existence of a Hidden Phase
  F. Pabst, J.-H. Chang, K. Finzel, M. Kohout, P. Schmidt, M. Ruck
  Z. Anorg. Allg. Chem. 646(3) (2020) 149-155
• Thermodynamic stability of borophene, B₂O₃ and other B_1-xO_x sheets
  F. M. Arnold, G. Seifert, J. Kunstmann
  J. Phys. Comm. 4(3) (2020) 031001
• Analytical shell models for light atoms
  K. Finzel
  Int. J. Quantum Chem. (2020) ppe 26212
• 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, ., 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 Sim. 3(1) (2020) 1900192
• 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 (2020) 1900192

• Strong Variation of Electronic Properties of MoS₂ and WS₂ Nanotubes in the Presence of External Electric Fields
  N. Zibouche, P. Philipsen, A. Kuc
  J. Phys. Chem. C 123 (2019) 3892-3899
• Revealing the nature of photoluminescence emission in the metal-halide double perovskite Cs₂AgBiBr₆
  S. J. Zelewski, J. M. Urban, A. Surrente, D. K. Maude, A. Kuc, L. Schade, R. D. Johnson, M. Dollmann, P. K. Nayak, H. J. Snaith, P. Radaelli, R. Kudrawiec, R. J. Nicholas, P. Plochocka, M. Baranowski
  J. Mater. Chem. C 7 (2019) 8350-8356
• Phase-Transition-Induced Carrier Mass Enhancement in 2D Ruddlesden–Popper Perovskites
  M. Baranowski, S. J. Zelewski, M. Kepenekian, B. Traoré, J. M. Urban, A. Surrente, K. Galkowski, D. K. Maude, A. Kuc, E. P. Booker, R. Kudrawiec, S. D. Stranks, P. Plochocka
  ACS Energy Lett. 4 (2019) 2386-2392
• Electronic Properties of a New Family of Layered Materials from Groups 14 and 15: First-Principles Simulations
  M. S. Ramzan, V. Bacic, Y. Jing, A. Kuc
  J. Phys. Chem. C 123 (2019) 25470-25476
• Specific-ion effects directed noble metal aerogels: Versatile manipulation for electrocatalysis and beyond
  R. Du, Y. Hu, R. Hübner, J.-O. Joswig, X. Fan, K. Schneider, A. Eychmüller
  Sci. Adv. 5(5) (2019) eaaw4590
• Diffusion- and reaction-limited cluster aggregation revisited
  S. Jungblut, J.-O. Joswig, A. Eychmüller
  Phys. Chem. Chem. Phys. 21 (2019) 5723-5729
• Diffusion-limited cluster aggregation: Impact of rotational diffusion
  S. Jungblut, J.-O. Joswig, A. Eychmüller
  J. Phys. Chem. C 123 (2019) 950-954
• Chemical Modelling
  M. Springborg, J.-O. Joswig (Eds)
  R. Soc. Chem. 15 (2019) ISBN: 978-1-78801-369-7
• Covalent-organic framework (COF-1) under high pressure
  J. Sun, A. Iakunkov, I. A. Baburin, B. Joseph, V. Palermo, A. Talyzin
  Angew. Chem. Intl. Ed. 58 (2019) 1087-1092
  Angew. Chem. 132 (2020) 1103-1108
• 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 Sim. 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
• Hydrogenation, dehydrogenation of α-tetragonal boron and its transition to δ-orthorhombic boron
  N. Uemura, K. Shirai, J. Kunstmann, E. A. Ekimov, Y. B. Lebed
  Journal of Physics: Materials 4 (2019) 045004
• 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
• Luminescent Emission of Excited Rydberg Excitons from Monolayer WSe2
  S.-Y. Chen, Z. Lu, T. Goldstein, J. Tong, A. Chaves, J. Kunstmann, L. S. R. Cavalcante, T. Wožniak, G. Seifert, D. R. Reichman, T. Taniguchi, K. Watanabe, D. Smirnov, J. Yan
  Nano Lett. 19 (2019) 2464-2471
• Synthetic 2-D lead tin sulfide nanosheets with tuneable optoelectronic properties from a potentially scalable reaction pathway
  K. Norton, J. Kunstmann, L. Ping, A. Rakowski, C. Wang, A. J. Marsden, G. Murtaza, N. Zeng, S. J. McAdams, M. A. Bissett, S. J. Haigh, B. Derby, G. Seifert, D. J. Lewis
  Chem. Sci. 10 (2019) 1035-1045
• Bridging the green gap: MOF hetero-multilayers assembled from porphyrinic linkers identified using computational screening
  C. Wöll, R. Haldar, K. Batra, S. M. Marschner, A. B. Kuc, S. Zahn, R. A. Fischer S. Bräse, T. Heine
  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
• 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

• Physikalische Chemie VII: Rotations- und Schwingungsspektroskopie
  J.-O. Joswig
  Springer (2018) ISBN 978-3-662-54535-5
• 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
• 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
• On the origin of crystallinity: a lower bound for the regularity radius of Delone sets
  I. A. Baburin, M. Bouniaev, N. Dolbilin, N. Y. Erokhovets, A. Garber, S. V. Krivovichev and E. Schulte
  Acta Crystallographica, Section A - Foundations and Advances A74 (2018) 616-629
• Two-dimensional phosphorus carbide polymorphs: influence of structural motifs on the band gap
  E. Heller, J.-O. Joswig, T. Lorenz, G. Seifert
  Phys. Stat. Sol. B 255 (2018) 1800192/1-6
• Surface-charge dependent orientation of water at the interface of a gold electrode: a cluster study
  G. Fazio, G. Seifert, M. Rapacioli, N. Tarrat, J.-O. Joswig
  Z. Phys. Chem. 232 (2018) 1263-1266
• Balancing Mechanical Stability and Ultrahigh Porosity in Crystalline Framework Materials
  I. Hönicke, I. Senkovska, V. Bon, I. A. Baburin, N. Boenisch, S. Raschke, J. D. Evans, S. Kaskel
  Angew. Chem. Intl. Ed. 130 (2018) 1
• Generating carbon schwarzites via zeolite-templating
  E. Braun, Y. Lee, S. M. Moosavi, S. Barthel, R. Mercado, I. A. Baburin, D. M. Proserpio, B. Smit
  Proc Natl Acad Sci USA 115 (2018) 1
• Momentum-space indirect interlayer excitons in transition-metal dichalcogenide van der Waals heterostructures
  J. Kunstmann, F. Mooshammer, P. Nagler, A. Chaves, F. Stein, N. Paradiso, G. Plechinger, C. Strunk, C. Schüller, G. Seifert, D. R. Reichman, T. Korn
  Nat. Phys. 14 (2018) 801-805
• Chemical Modelling
  M. Springborg, J.-O. Joswig (Eds)
  R. Soc. Chem. 14 (2018)
• On the electronic and transport properties of semiconducting carbon nanotubes: the role of sp³-defects
  D. Teich, M. Claus, G. Seifert
  J. Comp. Electron. 17 (2018) 521-530

• Effective Zeeman splitting in bent lateral heterojunctions of graphene and hexagonal boron nitride: A new mechanism towards half-metallicity
  L. Yue, G. Seifert, K. Chang, D.-B. Zhang
  Phys. Rev. B 96 (2017) 201403
• Toward Activity Origin of Electrocatalytic Hydrogen Evolution Reaction on Carbon-Rich Crystalline Coordination Polymers
  L. Wang, D. C. Tranca, J. Zhang, Y. Qi, S. Sfaelou, T. Zhang, R. Dong, X. Zhuang, Z. Zheng, G. Seifert
  Small 13 (2017) 1700783
• Chemical and Electronic Repair Mechanism of Defects in MoS2 Monolayers
  A. Förster, S. Gemming, G. Seifert, D. Tomanek
  ACS Nano 11 (2017) 9989-9996
• Water Multilayers on TiO2 (101) Anatase Surface: Assessment of a DFTB-Based Method
  D. Selli, G. Fazio, G. Seifert, C. Di Valentin
  J. Chem. Theory Comput. 13 (2017) 8
• Structure and Stability of GaS Fullerenes and Nanotubes
  A.N. Enyashin, O. Brontvein, G. Seifert, R. Tenne
  Israel Journal of Chemistry 57 (6) (2017) 529-539
• Porous graphite oxide pillared with tetrapod-shaped molecules
  J. Sun, F. Morales-Lara, A. Klechikov, A. V. Talyzin, I. A. Baburin, G. Seifert, F. Cardano, M. Baldrighi, M. Frasconi, S. Giordani
  Carbon 120 (2017) 145
• Multilayered intercalation of 1-octanol into Brodie graphite oxide
  A. Klechikov, J. Sun, I. A. Baburin, G. Seifert, A. T. Rebrikova, N. V. Avramenko, M. V. Korobov, A. V. Talyzin
  Nanoscale 9 (2017) 6929-6936
• Molybdenum Carbide-Embedded Nitrogen-Doped Porous Carbon Nanosheets as Electrocatalysts for Water Splitting in Alkaline Media
  C. Lu, D. Tranca, J. Zhang, F. R. Hernandez, Y. Su, X. Zhuang, F. Zhang, G. Seifert, X. Feng
  ACS Nano 11 (2017) 3933&
• The origin of the measured chemical shift of 129Xe in UiO-66 and UiO-67 revealed by DFT investigations
  K. Trepte, J. Schaber, S. Schwalbe, F. Drache, I. Senkovska, S. Kaskel, J. Kortus, E. Brunner, G. Seifert
  Phys. Chem. Chem. Phys. 19 (2017) 10020-10027
• Mechanical, elastic and thermodynamic properties of crystalline lithium silicides
  S. Schwalbe, T. Gruber, K. Trepte, F. Taubert, F. Mertens, J. Kortus
  Comp. Mat. Science 134 (2017) 48-57
• NiII formate complexes with bi- and tridentate nitrogen-donor ligands: synthesis, characterization, and magnetic and thermal properties
  K. Rühlig, A. Abylaikhan, A. Aliabadi, V. Kataev, S. Liebing, S. Schwalbe, K. Trepte, C. Ludt, J. Kortus, B. Büchner, T. Rüffer, H. Lang
  Dalton Transactions 46 (2017) 3963-3979
• Localized defect states in MoS2 monolayers: Electronic and optical properties
  J. Kunstmann, T. B. Wendumu, G. Seifert
  Phys. Stat. Sol. B 254 (2017) 1600645
• Immobilizing Molecular Metal Dithiolene-Diamine Complexes on 2D Metal-Organic Frameworks for Electrocatalytic H2 Production
  R. Dong, Z. Zheng, D. Tranca, J. Zhang, N. Chandrasekhar, S. Liu, X. Zhuang, G. Seifert, X. Feng
  Chem. Eur. J. 23 (2017) 2255-2260
• Influence of Electric Fields on the Electron Transport in Donor Acceptor Polymers
  A. Förster, F. Günther, S. Gemming, G. Seifert
  J. Phys. Chem. C 121 (2017) 3714
• Charge Transfer Variability in Misfit Layer Compounds: Comparison of SnS-SnS₂ and LaS-TaS2
  T. Lorenz, I. A. Baburin, J.-O. Joswig, G. Seifert
  Israel J. Chem. 57 (2017)
• Self-Assembled Magnetite Mesocrystalline Films: Toward Structural Evolution from 2D to 3D Superlattices
  J. Brunner, I. A. Baburin, S. Sturm, K. Kvashnina, A. Rossberg, T. Pietsch, S. Andreev, E. Sturm and H. Cölfen
  Adv. Mater. Interfaces 4 (2017) 1600431
• Tuning quantum electron and phonon transport in two-dimensional materials by strain engineering: a Greens function based study
  L. Medrano Sandonas, R. Gutierrez, A. Pecchia, G. Seifert, G. Cuniberti
  Phys. Chem. Chem. Phys. 19 (2017) 1487-1495

• Wafer-sized multifunctional polyimine-based two-dimensional conjugated polymers with high mechanical stiffness
  H. Sahabudeen, H. Qi, B.A. Glatz, D. Tranca, R. Dong, Y. Hou, T. Zhang, C. Kuttner, T. Lehnert, G. Seifert, U. Kaiser, A. Fery, Z. Zheng, X. Feng
  Nat. Comm. 7 (2016) 13461
• Chemical Modelling
  M. Springborg, J.-O. Joswig (Eds)
  R. Soc. Chem. 12 (2016) ISBN: 978-1-78262-115-7
• Water Splitting on Transition Metal Active Sites at TiO2-Based Electrodes: A Small Cluster Study
  F. Rodriguez-Hernandez, D. C. Tranca, A. Martinez-Mesa, Ll. Uranga-Pina, G. Seifert
  J. Phys. Chem. C 120 (45) (2016) 25851-25860
• Chemical Modelling
  M. Springborg, J.-O. Joswig (Eds.)
  The Royal Society of Chemistry 13 (2016)
• Conformational and electronic properties of small benzothiadiazole-cored oligomers with aryl flanking units: Thiophene versus Furan
  D. Raychev, O. Guskova, G. Seifert, J.-U. Sommer
  Com. Mat. Science 126 (2016) 287-298
• Anisotropic Thermoelectric Response in Two-Dimensional Puckered Structures
  L. Medrano Sandonas, D. Teich, R. Gutierrez, T. Lorenz, A. Pecchia, G. Seifert, G. Cuniberti
  J. Phys. Chem. C 120 (2016) 18841-49
• High Conductivity in Molecularly p-Doped Diketopyrrolopyrrole-Based Polymer: The Impact of a High Dopant Strength and Good Structural Order
  Y. Karpov, T. Erdmann, I. Raguzin, M. Al-Hussein, M. Binner, U. Lappan, M. Stamm, K.L. Gerasimov, T. Beryozkina, V. Bakulev, D.V. Anokhin, D.A. Ivanov, F. Günther, S. Gemming, G. Seifert, B. Voit, R.
  Adv. Mater. 28 (2016) 6003-10
• pH and concentration dependence of the optical properties of thiol-capped CdTe nanocrystals in water and D2O
  R. Schneider, F. Weigert, V. Lesnyak, S. Leubner, T. Lorenz, T. Behnke, A. Dubavik, J.-O. Joswig, U. Resch-Genger, N. Gaponik, A. Eychmüller
  Phys.Chem.Chem.Phys. 18 (2016) 19083-19092
• Water Splitting on TiO2-Based Electrochemical Cells: A Small Cluster Study
  F. Rodriguez-Hernandez, D. C. Tranca, B. M. Szyja, Rutger A. van Santen, A. Martinez-Mesa, Ll. Uranga-Pina, G. Seifert
  J. Phys. Chem C 120 (2016) 437-449
• Electron-beam induced synthesis of nanostructures: a review
  I. G. Gonzalez-Martinez, A. Bachmatiuk, V. Bezugly, J. Kunstmann, T. Gemming, Z. Liu, G. Cuniberti, M. H. Rümmeli
  Nanoscale 8 (2016) 11340
• Special Issue: Dedicated to Professor Michael Springborg on the occasion of his 60th birthday
  J.-O. Joswig (Guest Ed.)
  Z. Phys. Chem. 230 (2016)
• Detecting and Quantifying Geometric Features in Large Series of Cluster Structures
  J.-O. Joswig, T. Lorenz
  Z. Phys. Chem. 230 (2016) 10571066
• A First-Principles Study of Metal-Decorated Graphene Nanoribbons for Hydrogen Storage
  D.C. Tranca, G. Seifert
  Z. Phys. Chem. 230 (2016) 791-808
• Hopping-Based Charge Transfer in Diketopyrrolopyrrole-Based Donor&Acceptor Polymers: A Theoretical Study
  F. Günther, S. Gemming, G. Seifert
  J. Phys. Chem. C 120 (2016) 9581-9587
• Towards an optimal contact metal for CNTFETs
  A. Fediai, D. A. Ryndyk, G. Seifert, S. Mothes, M. Claus, M. Schröter, G. Cuniberti
  Nanoscale (2016)
• On the group-theoretical approach to the study of interpenetrating nets
  I. A. Baburin
  Acta Crystallographica, Section A - Foundations and Advances 72 (2016) 366-375
• A zeolitic imidazolate framework with conformational variety: conformational polymorphs versus frameworks with static conformational disorder
  S. Springer, I. A. Baburin, T. Heinemeyer, J. G. Schiffmann, L. van Wüllen, S. Leoni and M. Wiebcke
  CrystEngComm 18 (2016) 2477-2489
• In-situ quasi-instantaneous electron beam driven catalyst-free formation of crystalline Al₅BO₉ nanowires
  I. G. Gonzalez-Martinez, T. Gemming, R. Mendes, A. Bachmatiuk, V. Bezugly, J. Kunstmann, J. Eckert, G. Cuniberti, M. H. Rümmeli
  Scientific Reports 6 (2016) 22524
• Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with M_i=V,...,Cu)
  S. Schwalbe, K. Trepte, G. Seifert, J. Kortus
  Phys. Chem. Chem. Phys. 18 (2016) 8075-8080
• Structure, nonstoichiometry, and geometrical frustration of alpha-tetragonal boron
  N. Uemura, K. Shirai, H. Eckert, J. Kunstmann
  Phys. Rev. B 93 (2016) 104101
• Direct Measurement of the Tunable Electronic Structure of Bilayer MoS2 by Interlayer Twist
  P.-C. Yeh, W. Jin, N. Zaki, J. Kunstmann, D. Chenet, G. Arefe, J. T. Sadowski, J. I. Dadap, P. Sutter, J. Hone, R. M. Osgood Jr.
  Nano Lett. 16 (2016) 953-959
• Tubular structures from the LnS-TaS₂ (Ln = La, Ce, Nd, Ho, Er) and LaSe-TaSe₂ misfit layered compounds
  G. Radovsky, R. Popovitz-Biro, T. Lorenz, J.-O. Joswig, G. Seifert, L. Houben, R. E. Dunin-Borkowskid, R. Tenne
  J. Mater. Chem. C 4 (2016) 89-98

• Characteristics of flexibility in MOF solid solutions of composition [Zn₂(BME-bdc)_x(DB-bdc)_2-xdabco]_n: In situ powder X-ray diffraction, in situ NMR spectroscopy, and molecular dynamics simulations
  V. Bon, J. Pallmann, E. Eisbein, H.C. Hoffmann, I. Senkovska, I. Schwedler, A. Schneemann, S. Henke, D. Wallacher, R.A. Fischer, G. Seifert, E. Brunner, S. Kaskel
  Microporous and Mesoporous Materials 216 (2015) 64-74
• Porous Graphene Oxide/Diboronic Acid Materials: Structure and Hydrogen Sorption
  G. Mercier, A. Klechikov, M. Hedenström, D. Johnels, I. A. Baburin, G. Seifert, R. Mysyk and A.V. Talyzin
  J. Phys. Chem. C 119 (2015) 27179
• MoS2 decoration by Mo-atoms and the MoS2-Mo-graphene heterostructure: a theoretical study
  D.G. Kvashnin, P.B. Sorokin, G. Seifert, L.A. Chernozatonskii
  Phys. Chem. Chem. Phys. 17 (2015) 28770-28773
• Microwave-Assisted Synthesis of Defects Metal-Imidazolate-Amide-Imidate Frameworks and Improved CO₂ Capture
  K. Behrens, S. S. Mondal, R. Nöske, I. A. Baburin, S. Leoni, C. Günter, J. Weber, H.-J. Holdt
  Inorg. Chem. 54 (2015) 10073-10080
• Tin(II) Sulfide (SnS) Nanosheets by Liquid-Phase Exfoliation of Herzenbergite: IV-VI Main Group Two-Dimensional Atomic Crystals
  J.R. Brent, D.J. Lewis, T. Lorenz, E.A. Lewis, N. Savjani, S.J. Haigh, G. Seifert, B. Derby, P. OBrien
  J. Am. Chem. Soc. 137(39) (2015) 12689-12696
• Diameter-Selective Dispersion of Carbon Nanotubes via Polymers: A Competition between Adsorption and Bundling
  H. Yang, V. Bezugly, J. Kunstmann, A. Filoramo, G. Cuniberti
  ACS Nano 9 (2015) 9012-9019
• Zukunftsziel atomare Elektronik - Möglichkeiten durch die Miniaturisierung der elektronischen Welt
  M. Ruck, G. Seifert
  labor&more 7 (2015) 38-43
• Hydrogen storage in high surface area graphene scaffolds
  A. Klechikov, G. Mercier, T. Sharifi, I. A. Baburin, G. Seifert, A. V. Talyzin
  ChemComm 51 (2015) 15280-15283
• Graphene-based technologies for energy applications, challenges and perspectives
  E. Quesnel, G. Seifert et al.
  2D Mater. 2 (2015) 030204
• On the Theory of Charge Transfer Energies at Donor-Acceptor Interfaces in Solar Cells
  R. Warmbier, G. Seifert, R. Scholz, A. Quandt
  Third Southern African Solar Energy Conference (SASEC2015) (2015)
• Theoretical investigation of an in situ k-restore process for damaged ultra-low-k materials based on plasma enhanced fragmentation
  A. Förster, C. Wagner, S. Gemming, J. Schuster
  J. Vac. Sci. Technol. B 33 (2015) 052203
• Effect of Surface Properties on the Microstructure, Thermal, and Colloidal Stability of VB2 Nanoparticles
  B. Terlan, A. A. Levin, F. Börrnert, F. Simon, M. Oschatz, M. Schmidt, R. Cardoso-Gil, T. Lorenz, I. A. Baburin, J.-O. Joswig, A. Eychmüller
  Chemistry of Materials 27 (2015) 51065115
• Electronic and magnetic properties of DUT-8(Ni)
  K. Trepte, S. Schwalbe, G. Seifert
  PCCP 17 (2015) 17122-17129
• Revealing the hidden correlated electronic structure of strained graphene
  L. Craco, D. Selli, G. Seifert, S. Leoni
  Phys. Rev. B 91 (2015) 205120
• Enhanced proton-transfer activity in imidazole@MIL-53(Al) systems revealed by molecular-dynamics simulations
  E. Eisbein, J.-O. Joswig, G. Seifert
  Microporous and Mesoporous Materials (2015)
• Influence of surface charge on the transport characteristics of nanowire-field effect transistors in liquid environments
  D. Nozaki, J. Kunstmann, F. Zörgiebel, G. Cuniberti
  Appl. Phys. Lett. 106 (2015) 203104
• Hydrogen adsorption by perforated graphene
  I. A. Baburin, A. Klechikov, G. Mercier, A. Talyzin, G. Seifert
  Int. J. Hydrogen Energy 40 (2015) 6594
• Molecular simulation on carbon dioxide fixation routes towards synthesis of precursors for innovative urethanes
  V.C. Beber, L.T. Caleiro, K.R. de Aguiar, J.-O. Joswig, U.P. Rodrigues Filho, P.-L.M. Noeske, K. Rischka, W.L. Cavalcanti
  Applied Adhesion Science 2015 (2015)
• From zeolite nets to sp³ carbon allotropes: a topology-based multiscale theoretical study
  I. A. Baburin, D. M. Proserpio, V. A. Saleev and A. V. Shipilova
  Phys. Chem. Chem. Phys. 17 (2015) 1332

• Optics, Mechanics, and Energetics of Two-Dimensional MoS₂ Nanostructures from a Theoretical Perspective
  J.-O. Joswig, T. Lorenz, T. B. Wendumu, S. Gemming, G. Seifert
  Accounts of Chemical Research 48 (2014) 48-55
• Indium Imidazolate Frameworks with Differently Distorted ReO3-Type Structures: Syntheses, Structures, Phase Transitions, and Crystallization Studies
  M. E. Schweinefuß, I. A. Baburin, C. A. Schröder, C. Näther, S. Leoni and M. Wiebcke
  Cryst. Growth Des. 14 (2014) 4664
• Interconnection of Nanoparticles within 2D Superlattices of PbS/Oleic Acid Thin Films
  P. Simon, L. Bahrig, I. A. Baburin, P. Formanek, F. Röder, J. Sickmann, S. G. Hickey, A. Eychmüller, H. Lichte, R. Kniep and E. Rosseeva
  Adv. Mater. 26 (2014) 3042
• Zeolitic imidazolate framework-71 nanocrystals and a novel SOD-type polymorph: Solution mediated phase transformations, phase selection via coordination modulation and DFT-derived energy landscape
  M. E. Schweinefuß, S. Springer, I. A. Baburin, T. Hikov, K. Huber, S. Leoni and M. Wiebcke
  Dalton Trans. 43 (2014) 3528
• Two-dimensional and tubular structures of misfit compounds: Structural and electronic properties
  T. Lorenz, J.-O. Joswig, G. Seifert
  Beilstein J. Nanotechnol. 5 (2014) 2171-2178
• Density-functional theory: 50 years young and stronger than ever
  M. Springborg, J.-O. Joswig
  The Royal Society of Chemistry 11 (2014) 134-150
• Chemical Modelling
  M. Springborg, J.-O. Joswig
  The Royal Society of Chemistry 11 (2014)
• Tetrahedral Amorphous Carbon Coatings for Friction Reduction of the Valve Train in Internal Combustion Engines
  A. Götze, S. Makowski, T. Kunze, M. Hübner, H. Zellbeck, V. Weihnacht, A. Leson, E. Beyer, J.-O. Joswig, G. Seifert, G. Abrasonis, M. Posselt, J. Fassbender, W. Möller, S. Gemming, M. Krause
  Adv. Eng. Mat. 16 (2014) 1226-1233
• Optical Properties of Triangular Molybdenum Disulfide Nanoflakes
  T. B. Wendumu, G. Seifert, T. Lorenz, J.-O. Joswig, A. Enyashin
  J. Phys. Chem. Lett. 5 (2014) 3636-3640
• Is MoS₂ a robust material for 2D electronics?
  T. Lorenz, M. Ghorbani-Asl, J.-O. Joswig, T. Heine, G. Seifert
  Nanotechnology 25 (2014) 445201
• Impact of functionalization patterns on the performance of CNTFETs
  M. Claus, D. Teich, S. Mothes, G. Seifert, M. Schröter
  IWCE 2014 (2014)
• Theory of excitonic second-harmonic generation in monolayer MoS2
  M.L. Trolle, G. Seifert, T.G. Pedersen
  PHYSICAL REVIEW B 89 (2014) 235410
• Proton Conduction in a MIL-53(Al) Metal-Organic Framework: Confinement versus Host/Guest Interaction
  E. Eisbein, J.-O. Joswig, G. Seifert
  J. Phys. Chem. C 118 (2014) 13035-13041
• Stretching and breaking of monolayer MoS₂ - an atomistic simulation
  T. Lorenz, J.-O. Joswig, G. Seifert
  2D Materials 1 (2014) 011007
• Dielectric Properties of Selected Metal-Organic Frameworks
  R. Warmbier, A. Quandt, G. Seifert
  J. Phys. Chem. C 118 (2014) 11799-11805
• Combined SnS@SnS₂ double layers: charge transfer and electronic structure.
  T. Lorenz, J.-O. Joswig, G. Seifert
  Semiconductor Science and Technology 29 (2014) 064006
• Single- to Triple-Wall WS₂ Nanotubes Obtained by High-Power Plasma Ablation of WS₂ Multiwall Nanotubes
  V. Brüser, R. Popovitz-Biro, A. Albu-Yaron, T. Lorenz, G. Seifert, R. Tenne, A. Zak
  Inorganics 2 (2014) 177-190
• Photoexcitation in Dimers of Coumarin and 6-Alkylcoumarins
  J.-O. Joswig, T. Lorenz, G. Seifert
  Z. Phys. Chem. 228 (2014) 243-251
• Strain-Induced Pseudomagnetic Fields in Twisted Graphene Nanoribbons
  D.-B. Zhang, G. Seifert, K. Chang
  Phys. Rev. Lett. 112 (2014) 096805
• Density functional tight binding
  M. Elstner, G. Seifert
  Philosophical Transactions A 372 (2014)
• Wear, Plasticity, and Rehybridization in Tetrahedral Amorphous Carbon
  T. Kunze, M. Posselt, S. Gemming, G. Seifert, A.R. Konicek, R.W. Carpick, L.Pastewka, M. Moseler
  Tribology Letters 53, Issue 1 (2014) 119-126

• 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
• Intramolecular Polarization Induces ElectronHole Charge Separation in Light-Harvesting Molecular Triads
  L. Rego, B. Hames, K. Mazon, J.-O. Joswig
  J. Phys. Chem. C 118 (2013) 126-134
• The Virtues of Magnetism
  J.-O. Joswig, T. Lorenz, G. Seifert
  ACS Nano 7 (2013) 10449-10451
• Orientation dependence of energy absorption and relaxation dynamics of C60 in fs-laser pulses
  M. Fischer, J. Handt, G. Seifert, R. Schmidt
  Phys. Rev. A 88 (2013) 061403
• Limits of mechanical energy storage and structural changes in twisted carbon nanotube ropes
  Z. Fthenakis, Z. Zhu, D. Teich, G. Seifert, D.Tomanek
  Phys. Rev. B 88 (2013) 245402
• Chemical Modelling - Applications and Theory
  M. Springborg, J.-O. Joswig (Editors)
  Royal Society of Chemistry 10 (2013)
• Quantifying charge transfer energies at donor-acceptor interfaces in small-molecule solar cells with constrained DFTB and spectroscopic methods
  R. Scholz, R. Luschtinetz, G. Seifert, T. Jägeler-Hoheisel, C. Körner, K. Leo, M. Rapacioli
  Journal of Physics: Condensed Matters 25 (2013) 473201
• Theoretical studies on the structural and electronic properties of π-stacked cyano-thiophene-based molecules
  R. Luschtinetz, G. Seifert
  Comp. Theor. Chem. 1023 (2013) 65-73
• Theoretical investigation of the electronic structure and quantum transport in the grapheneC(111) diamond surface system
  D. Selli, I. Baburin, S. Leoni, Z. Zhu, D. Tománek, G. Seifert
  J. Phys.: Condens. Matter 25 (2013) 435302
• Experimental and theoretical investigations of the ligand structure of water-soluble CdTe nanocrystals
  S. Leubner, S. Hatami, N. Esendemir, T. Lorenz, J.-O. Joswig, V. Lesnyak, S. Recknagel, N. Gaponik, U. Resch-Genger, A. Eychmüller
  Dalton Transactions 42 (2013) 12733-12740
• Gate effects in a hexagonal zinc-imidazolate-4-amide-5-imidate framework with flexible methoxy substituents and CO₂ selectivity
  S. S. Mondal, A. Bhunia, I. A. Baburin, C. Jäger, A. Kelling, U. Schilde, G. Seifert, C. Janiak and H.-J. Holdt
  ChemComm 49 (2013) 7599-7601
• Zr- and Hf-based Metal-Organic Frameworks: Tracking down the polymorphism
  V. Bon, I. Senkovska, I. A. Baburin, S. Kaskel
  Crystal Growth and Design 13 (2013) 1231
• A rare alb-4,8-Cmce metal-coordination network based on tetrazolate and phosphonate functionalized 1,3,5,7-tetraphenyladamantane
  I. Boldog, K. V. Domasevitch, I. A. Baburin, H. Ott, B. Gil-Hernandez, J. Sanchiz, C. Janiak
  CrystEngComm 15 (2013) 1235
• Line Defects in Molybdenum Disulfide Layers
  A.N. Enyashin, M. Bar-Sadan, L. Houben, G. Seifert
  J. Phys. Chem. C 117 (2013) 10842
• Optimizing Electronic Structure and Quantum Transport at the Graphene-Si(111) Interface: An Ab Initio Density-Functional Study
  C. Tayran, Z. Zhu, M. Baldoni, D. Selli, G. Seifert, D. Tomanek
  Phys. Rev. Lett. 110(17) (2013) 176805
• Subtle polymorphism of zinc imidazolate frameworks: temperature-dependent ground states in the energy landscape revealed by experiment and theory
  C.A. Schröder, I.A. Baburin, L. van Wüllen, M. Wiebcke, S. Leoni
  CrystEngComm 15 (20) (2013) 4036-4040
• Novel metastable metallic and semiconducting germaniums
  D. Selli, I.A. Baburin, R. Martonak, S. Leoni
  Scientific Reports 3 (2013)
• Observation of a Burstein-Moss Shift in Rhenium-Doped MoS2 Nanoparticles
  Q.-C. Sun, L. Yadgarov, R. Rosentsveig, G. Seifert, R. Tenne, J. L. Musfeldt.
  ACS nano 7(4) (2013) 3506-3511
• A two-electron mechanism of lithium insertion into layered alpha-MoO3: a DFT and DFT+U study
  M. Baldoni, L. Craco, G. Seifert, S. Leoni
  J. Mater. Chem. A 1(5) (2013) 1778-1784
• Theoretical study on the CH center dot center dot center dot NC hydrogen bond interaction in thiophene-based molecules
  R. Luschtinetz, S. Gemming, G. Seifert
  Comp. Theor. Chem. 1005 (2013) 45-52

• Investigation of Rhenium-Doped MoS₂ Nanoparticles with Fullerene-Like Structure
  L. Yadgarov, D.G. Stroppa, R. Rosentsveig, R. Ron, A.N. Enyashin, L. Houben, R. Tenne
  Z. Anorg. Allg. Chem. 638 (2012) 2610
• Nanomechanical Energy Storage in Twisted Nanotube Ropes
  D. Teich, Z.G. Fthenakis, G. Seifert, D. Tomanek
  Phys. Rev. Lett. 109(25) (2012) 255501
• Hydrogen Physisorption on Carbon Foams upon Inclusion of Many-Body and Quantum Delocalization Effects
  A. Martinez-Mesa, L. Zhechkov, S.N. Yurchenko, T. Heine, G. Seifert, J. Rubayo-Soneira
  J. Phys. Chem. C 116(36) (2012) 19543-19553
• Combined IR absorption and modeling study of nanoporous Zeolite Imidazolate Frameworks (ZIFs) filled with hydrogen
  S.N. Yurchenko, B. Assfour, E.V. Lavrov, G. Seifert
  RSC Adv. 2 (26) (2012) 9839-9845
• Diffraction from Disordered Stacking Sequences in MoS₂ and WS₂ Fullerenes and Nanotubes
  L. Houben, A.N. Enyashin, Y. Feldman, R. Rosentsveig, D.G. Stroppa, M. Bar-Sadan
  J. Phys. Chem. C 116 (2012) 2435024357
• Density-functional study of Li_xMoS₂ intercalates (0 ≤ x ≤ 1)
  A.N. Enyashin, G. Seifert
  Comp. Theor. Chem. 999 (2012) 13-20
• PbS-Organic Mesocrystals: The Relationship Between Nanocrystal Orientation and Superlattice Array
  P. Simon, E. Rosseeva, I. A. Baburin, L. Liebscher, S. G. Hickey, R. Cardoso-Gil, A. Eychmüller, R. Kniep, W. Carrillo-Cabrera
  Angew. Chem. Intl. Ed. 51 (2012) 10776 10781
• Dye Encapsulation inside a New Mesoporous MetalOrganic Framework for Multifunctional Solvatochromic-Response Function
  R. Grünker, V. Bon, A. Heerwig, N. Klein, P. Müller, U. Stoeck, I. A. Baburin, U. Mueller, I. Senkovska, S. Kaskel
  Chem. Eur. J. 18 (2012) 13299-13303
• An Isoreticular Family of Microporous Zinc-2-substituted Imidazolate-4-amide-5-imidate Based Metal Organic Frameworks: Syntheses, Structures and Properties
  Debatin F., Behrens K., Weber J., Baburin I. A., Thomas A., Schmidt J., Senkovska I., Kaskel S., Kelling A., Hedin N., Bacsik Z., Leoni S., Seifert G., Jäger C. et al.
  Chem. Eur. J. 18 (2012) 11630-11640
• Framework reconstruction between hR8 and cI16 germaniums: A molecular dynamics study
  D. Selli, S. E. Boulfelfel, I. A. Baburin, G. Seifert and S. Leoni
  RSC Adv. 2 (2012) 8833-8839
• Helicity in Ropes of Chiral Nanotubes: Calculations and Observation
  D. Teich, G. Seifert, S. Iijima, D. Tomanek
  Phys. Rev. Lett. 108 (2012) 235501
• Do Cement Nanotubes exist?
  H. Manzano, A.N. Enyashin, J.S. Dolado, A. Ayuela, J. Frenzel, G. Seifert
  Adv. Mater. 24 (2012) 3239
• Theoretical Study of the Mechanical Behavior of Individual TiS2 and MoS2 Nanotubes
  T. Lorenz, D. Teich, J.-O. Joswig, G. Seifert
  J. Phys. Chem. C 116 (2012) 11714-11721
• The energy landscapes of zeolitic imidazolate frameworks (ZIFs): towards quantifying the presence of substituents on the imidazole ring
  I. A. Baburin, S. Leoni
  J. Mater. Chem. 22 (2012) 10152-10154
• Transport properties of MoS2 nanoribbons: edge priority
  E. Erdogan, I. Popov, A.N. Enyashin, G. Seifert
  Eur. Phys. J. B 85 (2012) 33
• Designing Electrical Contacts to MoS2 Monolayers: A Computational Study
  I. Popov, G. Seifert, D. Tomanek
  Phys. Rev. Lett. 108 (2012) 156802
• Controlled Doping of MS2 (M
  L. Yadgarov, R. Rosentsveig, G. Leitus, A. Albu-Yaron, A. Moshkovich, V. Perfilyev, R. Vasic, A.I. Frenkel, A.N. Enyashin, G. Seifert, L. Rapoport, R. Tenne
  Angew. Chem. Intl. Ed. 51 (2012) 1148-1151
• 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
• Density-functional tight binding - an approximate density-functional theory method
  G. Seifert, J.-O. Joswig
  Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2012) 456-465
• Materials for Lithium Ion Batteries: Challenges for Numerical Simulations
  S. Leoni, M. Baldoni, L. Craco, J.-O. Joswig, G. Seifert
  Z. Phys. Chem. 226 (2012) 95-106
• Squeezing lone pairs: The A17 to A7 pressure-induced phase transition in black phosphorus
  S. E. Boulfelfel, G. Seifert, Y. Grin, S. Leoni
  Phys. Rev. B. 85 (2012) 014110
• Electronic-structure calculations of large cadmium chalcogenide nanoparticles
  J. Frenzel, J.-O. Joswig
  Phys. Stat. Sol. B 249 (2012) 284-391

• Inorganic Nanotubes
  J.-O. Joswig
  Chemical Modelling, Applications and Theory 8 (2011) 127-141
• Synthesis of copious amounts of SnS2 and SnS2/SnS nanotubes with ordered superstructures
  G. Radovsky, R. Popovitz-Biro, M. Staiger, K. Gartsman, C. Thomsen, T. Lorenz, G. Seifert, R. Tenne
  Angew. Chem. Intl. Ed. 50 (2011) 12316
• New Route for Stabilization of 1T-WS2 and MoS2 Phases
  A.N. Enyashin, L. Yadgarov, L. Houben, I. Popov, M. Weidenbach, R. Tenne, M. Bar-Sadan, G. Seifert
  J. Phys. Chem. C 115 (2011) 24586-24591
• Influence of quantum effects on the physisorption of molecular hydrogen in model carbon foams
  A. Martinez-Mesa, S. N. Yurchenko, S. Patchkovskii, T. Heine, G. Seifert
  J. Chem. Phys. 135 (2011) 214701
• A Walk on the Chemical Landscape: The role of B33 along the B1-B2 Phase Transition in RbF and NaBr
  S. Leoni, S. E. Boulfelfel, I. A. Baburin
  Z. Anorg. All. Chem. 637 (2011) 864-869
• Route to a family of robust, non-interpenetrated metal-organic frameworks with pto-like topology
  Klein N., Senkovska I., Baburin I.A., Grünker R., Stoeck U., Schlichtenmayer M., Streppel B., Mueller U., Leoni S., Hirscher M., Kaskel S.
  Chem. Eur. J. 17 (2011) 13007-13016
• Robust electronic and transport properties of graphene break nanojunctions
  E. Erdogan, I. Popov, G. Seifert
  Phys. Rev. B 83 (2011) 245417
• Superhard sp³ carbon allotropes with odd and even ring topologies
  D. Selli, I. A. Baburin, R. Martonak, S. Leoni
  Phys. Rev. B (Rapid communcations) 84 (2011) 161411
• Atomistic investigation of Li+ diffusion pathways in the olivine LiFePO₄ cathode material
  S.E. Boulfelfel, G. Seifert, S. Leoni
  J. Mater. Chem. 21 (2011) 16365
• High resolution TEM study of WS₂ nanotubes
  M. Krause, A. Mücklich, A. Zak, G. Seifert, S. Gemming
  Phys. Status Sol. B 248 (2011) 2716-2719
• Anchoring functional molecules on TiO₂ surfaces: A comparison between the carboxylic and the phosphonic acid group
  R. Luschtinetz, S. Gemming, G. Seifert
  Eur. Phys. J. Plus 126 (2011) 98
• Optical Excitations in CdSe/CdS Core-Shell Nanoparticles
  J. Frenzel, S. Thieme, G. Seifert, J.-O. Joswig
  J. Phys. Chem. C 115 (2011) 10338
• Hydrogen storage in zeolite imidazolate frameworks. A multiscale theoretical investigation
  B. Assfour, S. Leoni, S. Yurchenko, G. Seifert
  International Journal of Hydrogen Energy 36 (2011) 6005-6013
• Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage properties
  I. Baburin, B. Assfour, G. Seifert, S. Leoni
  Dalton Transactions 40 (2011) 3796-3798
• Structural and Electronic Properties of Helical TiS2 Nanotubes Studied with Objective Molecular Dynamics
  D. Teich, T. Lorenz, J.-O. Joswig, G. Seifert, D.-B. Zhang, T. Dumitric&
  J. Phys. Chem. C 115 (2011) 6392-6396
• Radial compression studies of WS2 nanotubes in the elastic regime
  E. Kalfon-Cohen, O. Goldbart, R. Schreiber, S.R. Cohen, D. Barlam, T. Lorenz, A. N. Enyashin, G. Seifert
  Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures 29 (2011) 021009
• Tribological Aspects of Carbon-Based Nanocoatings - Theory and Simulation
  T. Kunze, S. Gemming, M. Posselt, G. Seifert
  Z. Phys. Chem. 225 (2011) 379-387
• Engineering carbon chains from mechanically stretched graphene-based materials
  E. Erdogan, I. Popov, C. G. Rocha, G. Cuniberti, S. Roche, G. Seifert
  Phys. Rev. B 83 (2011) 041401
• MoS2 Hybrid Nanostructures: From Octahedral to Quasi-Spherical Shells within Individual Nanoparticles
  A. Albu-Yaron, M. Levy, R. Tenne, R. Popovitz-Biro, M. Weidenbach, M. Bar-Sadan, L. Houben, A.N. Enyashin, G. Seifert, D. Feuermann, E. A. Katz, J. M. Gordon
  Angew. Chem. Intl. Ed. 50 (2011) 1810-1814
• Packings of Carbon Nanotubes - New Materials for Hydrogen Storage
  B. Assfour, S. Leoni, G. Seifert, I.A. Baburin
  Adv. Mater. 23 (2011) 1237
• Conformational analysis of aqueous BMP-2 using atomistic molecular dynamics simulations
  A. F. Oliveira, S. Gemming, G. Seifert
  J. Phys. Chem. B 115 (2011) 1122-1130
• Experimental, finite element and density-functional theory study of inorganic nanotube compression
  E. Kalfon-Cohen, O. Goldbart, R. Schreiber, S. R. Cohen, D. Barlam, T. Lorenz, J.-O. Joswig, G. Seifert
  Appl. Phys. Lett. 98 (2011) 081908

• Metal-organic frameworks as promising candidates for future ultralow-k dielectrics
  K. Zagorodniy, G. Seifert, H. Hermann
  Appl. Phys. Lett. 97 (2010) 251905-2
• Novel experimental methods for assessment of hydrogen storage capacity and modelling of sorption in Cu-BTC
  O. Khvostikova, B. Assfour, G. Seifert, H. Hermann, A. Horst, H. Ehrenberg
  International Journal of Hydrogen Energy 35 (2010) 11042-11051
• Transition metal sulfide clusters below the cluster-platelet transition: Theory and experiment
  S. Gemming, G. Seifert, M. Götz, T. Fischer, G. Ganteför
  Phys. Stat. Sol. B 247 (2010) 1069-1076
• Stability and Electronic Properties of Bismuth Nanotubes
  B. Rasche, G. Seifert, A. Enyashin
  J. Phys. Chem. C 114 (2010) 22092-22097
• Self-assembled Mono layers of Alkylphosphonic Acids on Aluminum Oxide Surfaces - A Theoretical Study
  R. Luschtinetz, A. F. Oliveira, H.A. Duarte, G. Seifert
  Z. Anor. All. Chem. 636 (2010) 1506-1512
• Motif Reconstruction in Clusters and Layers: Benchmarks for the Kawska-Zahn Approach to Model Crystal Formation
  T. Milek, P. Duchstein, G. Seifert, D. Zahn
  ChemPhysChem 11 (2010) 847-852
• Hydrogen Adsorption Sites in Zeolite Imidazolate Frameworks ZIF-8 and ZIF-11
  B. Assfour, S. Leoni, G. Seifert
  J. Phys. Chem. C 114 (2010) 13381-13384
• EXAFS, XANES, and DFT study of the mixed-valence compound YMn₂O₅: Site-selective substitution of Fe for Mn
  F. Wunderlich, T. Leisegang, T. Weißbach, M. Zschornak, H. Stöcker, J. Dshemuchadse, A. Lubk, T. Führlich, E. Welter, D. Souptel, S. Gemming, G. Seifert, D.C. Meyer
  Phys. Rev. B 82 (2010) 014409
• Molecular-dynamics simulations of capillary imbibition of KI melt into MoS2 nanotubes
  A.N. Enyashin, G. Seifert
  Chem. Phys. Lett. 501 (2010) 98
• The discovery of a very cool, very nearby brown dwarf in the Galactic plane
  P. W. Lucas, C.G. Tinney, B. Burningham, S. K. Leggett, D. J. Pinfield, R. Smart, H. R.A. Jones, F. Marocco, R. J. Barber, S. N. Yurchenko, J. Tennyson, M. Ishii, M. Tamura, A. C. Day-Jones et al.
  Mon. Not. R. Astron. Soc. Lett. 408 (2010) L50-L60
• A high accuracy computed line list for the HDO molecule
  B. A. Voronin, J. Tennyson, R. N. Tolchenov, A.A. Lugovskoy, S. N. Yurchenko
  Mon. Not. R. Astron. Soc. 402 (2010) 492-496
• A theoretical-spectroscopy, ab initio-based study of the electronic ground state of ¹²¹SbH₃
  S. N. Yurchenko, M. Carvajal, A. Yachmenev, W. Thiel, P. Jensen
  J. Quant. Spectrosc. Rad. Transf. 111 (2010) 2279-2290
• Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: the importance of the large amplitude inversion mode
  A. Yachmenev, S. N. Yurchenko, I. Paidarova, P. Jensen, W. Thiel, S. Sauer
  J. Chem. Phys. 132 (2010) 114305
• Theoretical rotation-torsion spectra of HSOH
  A. Yachmenev, S. N. Yurchenko, P. Jensen, O. Baum, T. F. Giesen, W. Thiel
  Phys. Chem. Chem. Phys. 12 (2010) 8387-8397
• One- and Two-Dimensional Inorganic Crystals inside Inorganic Nanotubes
  S.Y. Hong, R. Kreizman, R. Rosentsveig, A. Zak, J. Sloan, A.N. Enyashin, G. Seifert, M.L.H. Green, R. Tenne
  European Journal of Inorganic Chemistry 2010 (2010) 4233
• Preconditioning immobilized imidazole arrays for optimal proton-transfer feasibility
  W. L. Cavalcanti, D. F. Portaluppi, J.-O. Joswig
  J. Chem. Phys. 133 (2010) 104703
• Hollow V2O5 Nanoparticles (Fullerene-Like Analogues) Prepared by Laser Ablation
  R. Levi, M. Bar-Sadan, A. Albu-Yaron, R. Popovitz-Biro, L. Houben, C. Shahar, A. Enyashin, G. Seifert, Y. Prior, R. Tenne
  Journal of American Chemical Society 132 (2010) 11214
• Modelling Proton Transport
  J.-O. Joswig
  in: "Chemical Modelling - Applications and Theory", Vol. 7 (Ed.: Michael Springborg), The Royal Society of Chemistry (2010) 193-211
• Synthesis of Core-Shell Inorganic Nanotubes
  R. Kreizman, A.N. Enyashin, F.L. Deepak, A. Albu-Yaron, R. Popovitz-Biro, G. Seifert, R. Tenne
  Adv. Funct. Mater. 20 (2010) 2459-2468
• Adsorption of nucleotides on the rutile (110) surface
  S. Gemming, A.N. Enyashin, J. Frenzel, G. Seifert
  International Journal of Materials Research 101 (2010) 758
• Structural, Electronic, and Mechanical Properties of Single-Walled Halloysite Nanotube Models
  L. Guimaraes, A.N. Enyashin, G. Seifert, H.A. Duarte
  J. Phys. Chem. C 114 (2010) 11358
• Adsorption of hydrogen in covalent organic frameworks: Comparison of simulations and experiments
  B. Assfour, G. Seifert
  Microporous and Mesoporous Materials 133 (2010) 59-65
• Structural and electronic properties of graphene nanoflakes
  A. Kuc, T. Heine, G. Seifert
  Phys. Rev. B 81 (2010) 085430
• Helical Nanotube Structures of MoS2 with Intrinsic Twisting: An Objective Molecular Dynamics Study
  D.-B. Zhang, T. Dumitrica, G. Seifert
  Phys. Rev. Lett. 104 (2010) 065502
• Electronic transport properties through thiophenes on switchable domains
  T. Kunze, S. Gemming, V. Pankoe, K. Morawetz, R. Luschtinetz, G. Seifert
  Phys. Rev. B 81 (2010) 115401
• Hydrogen adsorption sites and energies in 2D and 3D covalent organic frameworks
  B. Assfour, G. Seifert
  Chem. Phys. Lett. 489 (2010) 86-91
• Single-wall-carbon-nanotube/single-carbon-chain molecular junctions
  F. Börrnert, C. Börrnert, S. Gorantla, X. Liu, A. Bachmatiuk, J.-O. Joswig, F. R. Wagner, F. Schäffel, J. H. Warner, R. Schönfelder, B. Rellinghaus, T. Gemming, J. Thomas, M. Knupfer, B. Büchner, M. H. Rümmeli
  Phys. Rev. B 81 (2010) 085439/1-5

• Surface Effects in the Pressure-Induced Structural Transformation of a ZnO Nanorod
  J. Frenzel, G. Seifert, D. Zahn
  Z. Anorg. Allg. Chem. 635 (2009) 1773-1776
• Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method
  R. Mitric, U. Werner, M. Wohlgemuth, G. Seifert, V. Bonacic-Koutecky
  J. Phys. Chem. A 113 (2009) 12700-12705
• Rotation-vibration energy cluster formation in XH2D and XHD2 molecules (X&
  S. N. Yurchenko, R. I. Ovsyannikov, W. Thiel, Per Jensen
  J. Molec. Spectrosc. 256 (2009) 119-127
• A variationally computed T&
  S. N. Yurchenko, R. J. Barber, A. Yachmenev, W. Thiel, Per Jensen, J. Tennyson
  J. Phys. Chem. A 113 (2009) 11845-11855
• On the application of the finite difference method for calculations of rotational-vibrational energy levels
  R. I. Ovsyannikov, Per Jensen, M.Yu. Tretyakov, and S. N. Yurchenko
  Opt. and Spectrosc. 107 (2009) 221-227
• An ab initio calculation of the vibrational energies and transition moments of HSOH
  S. N. Yurchenko, A. Yachmenev, W. Thiel, O. Baum, T. F. Giesen, V.V. Melnikov, P. Jensen
  J. Molec. Spectrosc. 257 (2009) 57-65
• Co Dimers on Hexagonal Carbon Rings Proposed as Subnanometer Magnetic Storage Bits
  R. Xiao, D. Fritsch, M. D. Kuz'min, K. Koepernik, H. Eschrig, M. Richter, K. Vietze, G. Seifert
  Phys. Rev. Lett. 103 (2009) 187201
• Hydrogen storage in 1D nanotube-like channels metal-organic frameworks: Effects of free volume and heat of adsorption on hydrogen uptake
  B. Assfour, G. Seifert
  International Journal of Hydrogen Energy 34 (2009) 8135-8143
• ELNES study of chemical solution deposited SrO(SrTiO3)n Ruddlesden-Popper films: Experiment and simulation
  T. Riedl, T. Gemming, T. Weissbach, G. Seifert, E. Gutmann, M. Zschornak, D.C. Meyer, S. Gemming
  Ultramicroscopy 110 (2009) 26-32
• The role of homophase interfaces on transport properties in structured materials
  S. Gemming, T. Kunze, K. Morawetz, V. Pankoke, R. Luschtinetz, G. Seifert
  Eur. Phys. J. Special Topics 177 (2009) 83-101
• Nanoseashells and Nanooctahedra of MoS2: Routes to Inorganic Fullerenes
  A.N. Enyashin, M. Bar-Sadan, J. Sloan, L. Houben, G. Seifert
  Chemistry of Materials 21 (2009) 5627
• Capillary Imbibition of PbI$_2$ Melt by Inorganic and Carbon Nanotubes
  A. N. Enyashin, R. Kreizman, G. Seifert
  J. Phys. Chem. C 113 (2009) 13664
• Excitations
  J.-O. Joswig
  in: "Chemical Modelling - Applications and Theory", Vol. 6 (Ed.: Michael Springborg), The Royal Society of Chemistry (2009) 131-161
• Computational Chemistry Workbook
  T. Heine, J.-O. Joswig, A. Gelessus
  Wiley-VCH, ISBN-13: 978-3-527-32442-2 (2009)
• 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
• One-dimensional (Mo₃S₃)n clusters: Building blocks of clusters materials and ideal nanowires for molecular electronics
  S. Gemming, G. Seifert, N. Bertram, T. Fischer, M. Götz, G. Ganteför
  Chem. Phys. Lett. 474 (2009) 127
• Adsorption of Phosphonic Acid at the TiO2 Anatase (101) and Rutile (110) Surfaces
  R. Luschtinetz, J. Frenzel, T. Milek, G. Seifert
  J. Phys. Chem. C 113 (2009) 5730
• Density-Functional Based Tight-Binding: an Approximate DFT Method
  A. F. Oliveira, G. Seifert, T. Heine, H. A. Duarte
  J. Braz. Chem. Soc. 20, No. 7 (2009) 1193-1205
• Transport and noise in organic field-effect devices
  K. Morawetz, S. Gemming, R. Luschtinetz, T. Kunze, P. Lipavsky, L.M. Eng, G. Seifert, V. Pankoke, P. Milde
  Phys. Rev. B 79 (2009) 085405
• Trends in the properties of selected metal-organic framework structures: a theoretical study
  A. Kuc, J.-O. Joswig, A.N. Enyashin, G. Seifert
  in: 'Materials issues in a hydrogen economy', Eds. P. Jena, A. Kandalam, Q. Sun, World Scientific (2009)
• Aspects of the proton-transfer in liquid phosphonic acid
  J.-O. Joswig, G. Seifert
  J. Phys. Chem. B 113 (2009) 8475
• Stability and electronic properties of rhenium sulphide nanotubes
  A. N. Enyashin, I. Popov, G. Seifert
  Phys. Status Sol. B 246 (2009) 114
• Recent Proggress in the Study of Inorganic Nanotubes and Fullerene-Like Structures
  R. Tenne, G. Seifert
  Annu. Rev. Mater. Res. 39 (2009) 2.1

• Enumeration of not-yet-synthesized zeolitic zinc imidazolate MOF networks: A topological and DFT approach
  I.A. Baburin, S. Leoni, G. Seifert
  J. Phys. Chem. B 112 (2008) 9437
• Electronic and transport properties of contacts between molybdenum sulfide nanowires and gold electrodes
  I. Popov, A. Pecchia, S. Okano, N. Ranjan, A. Di Carlo, G. Seifert
  Appl. Phys. Lett. 93 (2008) 083115
• Atom by atom: HRTEM insights into inorganic nanotubes and fullerene-like structures
  M. Bar Sadan, L. Houben, A. N. Enyashin, G. Seifert, R. Tenne
  PNAS 105 (2008) 15643
• H2 Adsorption in Metal-Organic Frameworks: Dispersion or Electrostatic Interactions?
  A. Kuc, T. Heine, G. Seifert, H. Duarte
  Chem. Eur. J. 14 (2008) 6597
• Fullerene-like Mo(W)1-xRexS2 Nanoparticles
  F. L. Deepal, R. Popovitz-Biro, Y. Feldman, H. Cohen, A. Enyashin, G. Seifert, R. Tenne
  Chem. Asian J. 3 (2008) 1568
• Toward Atomic-Scale Bright-Field Electron Tomography for the Study of Fullerene-like Nanostructures
  M. Bar Sadan, L. Houben, S. G. Wolf, A. Enyashin, G. Seifert, R. Tenne, K. Urban
  Nano Lett. 8 (2008) 891
• On the natur of the interaction between H2 and Metal-Organic Frameworks
  A. Kuc, T. Heine, G. Seifert, H. Duarte
  Theor. Chem. Acc. 120 (2008) 543
• Ab-initio calculation of exchange interactions in YMnO3
  P. Novak, I. Chaplygin, G. Seifert, S. Gemming, R. Laskowski
  Comp. Mat. Science 44 (2008) 79
• Current without external bias and diode effect in shuttling transport of nanoshafts
  K. Morawetz, S. Gemming, R. Luschtinetz, L. M. Eng, G. Seifert, A. Kenfack
  New Journal of Physics 10 (2008) 103014
• The influence of C2 dimers on the stability of Ti_mC_n metcar clusters
  J.-O. Joswig, M. Springborg
  J. Chem. Phys. 129 (2008) 134311
• The physics of explosive chemistry
  G. Seifert
  Nat. Phys. 4 (2008) 12-13
• Inorganic Nanotubes and Fullerene-Like Structures (IF)
  R. Tenne, M. Remskar, A. Enyashin, G. Seifert
  Topics Appl. Physics 111 (2008) 631-671
• Adsorption of phosphonic and ethylphosphonic acid on aluminum oxide surfaces
  R. Luschtinetz, A. F. Oliveira, J. Frenzel, J.-O. Joswig, G. Seifert, H. A. Duarte
  Surface Science 602 (2008) 1347
• Theoretical studies of structural, energetic, and electronic properties of clusters
  M. Springborg, Y. Dong, V. G. Grigoryan, V. Tevekeliyska, D. Alamanova, E. Kasabova, S. Roy, J.-O. Joswig, A. M. Asaduzzaman
  Z. Phys. Chem. 222 (2008) 387
• Photo-absorption in sodium clusters on the basis of time-dependent density-functional theory
  J.-O. Joswig, L. O. Tunturivuori, R. M. Nieminen
  J. Chem. Phys. 128 (2008) 014707
• Potential energy surface of HDO up to 25000 cm^-1
  S. N. Yurchenko, B. A. Voronin, R. N. Tolchenov, N. Doss, O. V. Naumenko, W. Thiel, J. Tennyson
  J. Chem. Phys. 128 (2008) 044312
• Ab initio potential energy surface, electric dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of ¹⁴NH⁺₃
  S. N. Yurchenko, M. Carvajal, W. Thiel, P. Jensen
  Chem. Phys. 346 (2008) 146-159
• Vibrational energies of PH₃ calculated variationally at the complete basis set limit
  R. I. Ovsyannikov, W. Thiel, S. N. Yurchenko, M. Carvajal, Per Jensen
  J. Chem. Phys. 129 (2008) 044309
• PH₃ revisited: Theoretical transition moments for the vibrational transitions below 7000 cm^-1
  R. I. Ovsyannikov, W. Thiel, S. N. Yurchenko, M. Carvajal, and P. Jensen
  J. Molec. Spectrosc. 252 (2008) 121-128
• Theoretical rotation-torsion energies of HSOH
  R. I. Ovsyannikov, V.V. Melnikov, W. Thiel, Per Jensen, O. Baum, T. F. Giesen, S. N. Yurchenko
  J. Chem. Phys 129 (2008) 154314
• The rotational spectrum of H³²SOH and H³⁴SOH above 1 THz
  O. Baum, M. Koerber, O. Ricken, G. Winnewisser, S. N. Yurchenko, S. Schlemmer, K. M. T. Yamada, T. F. Giesen
  J. Chem. Phys. 129 (2008) 224312
• Atomic-Scale Structure of Mo6S6 Nanowires
  J. Kibsgaard, A. Tuxen, M. Levisen, E. Lægsgaard, S. Gemming, G. Seifert, J. V. Lauritsen, F. Besenbacher
  Nano Lett. 8 (2008) 3928
• Electromechanical Switch Based on Mo6S6 Nanowires
  I. Popov, S. Gemming, S. Okano, N. Ranjan, G. Seifert
  Nano Lett. 8 (2008) 4093
• Nanolubrication: How Do MoS2-Based Nanostructures Lubricate?
  M. Stefanov, A. N. Enyashin, T. Heine, G. Seifert
  J. Phys. Chem. C 112 (2008) 17764
• Torsional Stick-Slip Behavior in WS2 Nanotubes
  K.S. Nagapriya, O. Goldbart, I. Kaplan-Ashiri, G. Seifert, R. Tenne, E. Joselevich
  Phys. Rev. Lett. 101 (2008) 195501
• New Insights into the Mechanism of Enzymatic Clorination of Tryptophan
  S. Flecks, E. P. Patallo, X. Zhu, A. J. Ernyei, G. Seifert, A. Schneider, C. Dong, J. H. Naismith, K.-H. van Pée
  Angew. Chem. Intl. Ed. 47 (2008) 1
• Quantum Molecular Dynamic Simulation of Proton Conducting Materials / Series: Topics in Applied Physics
  G. Seifert, S. Hazebroucq, W. Münch
  Device and Materials Modeling in PEM Fuel Cells, S.J. Paddison Ed., Springer Verlag 113 (2008) 415

• Modelling ferroic functional elements
  S. Gemming, R. Luschtinetz, W. Alsheimer, G. Seifert, Ch. Loppacher, L.M. Eng
  J. Computer-Aided Mater Des 14 (2007) 211-218
• Self-assembly of Mo6S8 clusters on the Au(111) surface
  I. Popov, T. Kunze, S. Gemming, G. Seifert
  Eur. Phys. J. D 45 (2007) 439-446
• Structural, electronic and optical properties of cadmium sulfide nanoparticles
  J. Frenzel
  PhD Thesis (2007)
• Nanosized allotropes of molybdenum disulfide
  A.N. Enyashin, S. Gemming, G. Seifert
  Eur. Phys. J. Special Topics 149 (2007) 103-125
• Titanium oxide fullerenes:electronic structure and basic trends in their stability
  A.N. Enyashin, G. Seifert
  Phys. Chem. Chem. Phys. 9 (2007) 5772-5775
• Unique Structural and Transport Properties of Molybdenum Chalcohalide Nanowires
  I. Popov, T. Yang, S. Berber, G. Seifert, D. Tomanek
  Phys. Rev. Lett. 99 (2007) 085503
• Formation, Structure, and Polymorphism of Novel Lowest-Dimensional AgI Nanoaggregates by Encapsulation in Carbon Nanotubes
  M. Baldoni, S. Leoni, A. Sgamellotti, G. Seifert, F. Mercuri
  Small 3 (2007) 1730-1734
• Imogolite Nanotubes: Stability, Electronic, and Mechanical Properties
  L. Guimaraes, A. N. Enyashin, J. Frenzel, T. Heine, H. A. Duarte, G. Seifert
  ASC NANO 1 (2007) 362-368
• Size-, morphological- and thermally induced phase transformations in boron-nitrogen nanowires
  V.V. Ivanovskaya, A. Zobelli, G. Seifert, A.L. Ivanovskii
  JETP Lett. 85 (2007) 626-631
• Extending the scope of, in silico experiments: Theoretical approaches for the investigation of reaction mechanisms, nucleation events and phase transitions
  D. Zahn, O. Hochrein, A. Kawska, G. Seifert, Y. Grin, R. Kniep, S. Leoni
  Sci. Tech. Adv. Mater. 8 (2007) 434
• Curvature effects of nitrogen on graphitic sheets: Structures and energetics
  J. Mandumpal, S. Gemming, G. Seifert
  Chem. Phys. Lett. 447 (2007) 115-120
• Polymorphism in ferroic functional elements
  S. Gemming, R. Luschtinetz, I. Chaplygin, G. Seifert, C. Loppacher, L.M. Eng, T. Kunze, C. Olbrich
  Eur. Phys. J. Special Topics 149 (2007) 145-171
• Size-dependent structural and electronic properties of Ti_n clusters (n<100)
  J.-O. Joswig, M. Springborg
  J. Phys.: Condens. Matter 19 (2007) 106207
• Structure and stability of molybdenum sulfide fullerenes
  A.N. Enyashin, S. Gemming, M. Bar-Sadan, R. Popovitz-Biro, S.Y. Hong, Y. Prior, R. Tenne, G. Seifert
  Angew. Chem. Intl. Ed. 46 (2007) 623
• Metal-Organic Frameworks: Structural, Energetic, Electronic, and Mechanical Properties
  A. Kuc, A. Enyashin, G. Seifert
  J. Phys. Chem. B 111 (28) (2007) 8179 - 8186
• Optical Excitations in Cadmium Sulfide Nanoparticle
  J. Frenzel, J.-O. Joswig, G. Seifert
  J. Phys. Chem. C 111 (2007) 10761 - 10770
• Microscopic Investigation of Shear in Multiwalled Nanotube Deformation
  I. Kaplan-Ashiri, S. R. Cohen, N. Apter, Y. Wang, G. Seifert, H. D. Wagner, R. Tenne
  J. Phys. Chem. C 111 (24) (2007) 8432 - 8436
• DNA-wrapped carbon nanotubes
  A.N. Enyashin, S. Gemming, G. Seifert
  Nanotechnology 18 (2007) 245702
• Structural and Electronic Properties of Mo6S8 Clusters Deposited on a Au(111) Surface
  I. Popov, S. Gemming, G. Seifert
  Phys. Rev. B 75 (2007) 245436
• Properties of the phosphonic-acid molecule and the proton transfer in the phosphonic-acid dimer
  J.-O. Joswig, S. Hazebroucq, G. Seifert
  Journal of Molecular Structure: THEOCHEM 816 (2007) 119 - 123
• Treatment of Collinear and Noncollinear Electron Spin within an Approximate Density Functional Based Method
  C. Köhler, T. Frauenheim, B. Hourahine, G. Seifert, M. Sternberg
  J. Phys. Chem. 111 (26) (2007) 5622 - 5629
• Tight-Binding Density Functional Theory: Approximate Kohn-Sham DFT Scheme
  G. Seifert
  J. Phys. Chem. A 111 (26) (2007) 5609 - 5613
• Microstructure and low-temperature hydrogen storage capacity of ball-milled graphite
  M. Hentsche, H. Hermann, D. Lindackers, G. Seifert
  International Journal of Hydrogen Energy 32 (2007) 1530 -1536
• Car-Parrinello treatment for an approximate density-functional theory method
  M. Rapacioli, R. Barthel, T. Heine, G. Seifert
  J. Chem. Phys. 126 (2007) 124103-1 - 124103-7
• 3d metal nanowires and clusters inside carbon nanotubes: Structural, electronic, and magnetic properties
  V. V. Ivanovskaya, C. Köhler, G. Seifert
  Phys. Rev. B 75 (2007) 075410-1 - 075410-7
• Hydrogen Sieving and Storage in Fullerene Intercalated Graphite
  A. Kuc, L. Zhechkov, S. Patchkovskii, G. Seifert, T. Heine
  Nano Lett. 7, No. 1 (2007) 1 - 5
• Catalysts on the edge - Nanoplatelets of molybdenum sulphide have catalytically active sites along their edges that are promising for desulphurizing fuels
  S. Gemming, G. Seifert
  nature nanotechnology 2 (2007) 21 - 22
• New potential energy surfaces for the and states of CH₂⁺
  P. R. Bunker, W. P. Kraemer, S. N. Yurchenko, W. Thiel, C. F. Neese, J. L. Gottfried, Per Jensen
  Molec. Phys. 105 (2007) 1369-1376
• Theoretical ROVibrational Energies (TROVE): A robust numerical approach to the calculation of ro-vibrational energies for polyatomic molecules
  S. N. Yurchenko, W. Thiel, P. Jensen
  J. Molec. Spectrosc. 126-140 (2007) 245

• Structure and stability of molybdenum sulfide fullerenes
  M. Bar-Sadan, A.N. Enyashin, S. Gemming, R. Popovitz-Biro, S.Y. Hong, Y. Prior, R. Tenne, G. Seifert
  J. Phys. Chem. B 110 (2006) 25399
• Stability and electronic properties of single-walled gamma-AlO(OH) nanotubes
  A.N. Enyashin, A.L. Ivanovskii, G. Seifert
  Mendeleev Communications 16 (2006) 292
• 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
• Theoretical study of the propagation barrier of ethylene polymerization with TiR₂ (R
  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
• 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
• 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 fromKohn-Sham perturbed orbitals
  T. Mineva, T. Heine
  Int. J. Quantum Chem. 106 (2006) 1396-1405

• Structure, stability and electronic properties of TiO2 nanostructures
  A.N. Enyashin, G. Seifert
  Phys. Stat. Sol. B 242 (2005) 1361-1370
• Molecular Dynamics simulations of H2O with sites of Cu^I-FAU and Cu^II-FAU
  D. Berthomieu, S. Krishnamurty, T. Heine, A. Goursot
  in: 'Studies of Surface Science and Catalysis' J. Cejka, N. Zilkova, and P. Nachtigall Eds.,Elsevier B. V 158 (2005) 655-662
• Description of Electron Delocalization via the Analysis of Molecular Fields
  G. Merino, A. Vela, T. Heine
  Chem. Rev. 105 (2005) 3812-3841
• The magnetic shielding function of molecules and pi electron delocalization
  T. Heine, C. Corminboeuf, G. Seifert
  Chem. Rev. 105 (2005) 3889-3910
• DFTxTB - a unified quantum-mechanical hybrid method
  H. A. Duarte, T. Heine, G. Seifert
  Theor. Chem. Acc. 114 (2005) 68-75
• Density-functional-based molecular-dynamics simulations of molten salts
  S. Hazebroucq, G. S. Picard, C. Adamo, T. Heine, S. Gemming, G. Seifert
  J. Chem. Phys. 123 (2005) 134510
• The Effects of Organisation, Embedding and Surfactants on the Properties of Cadmium Chalcogenide (CdS, CdSe and CdS/CdSe) Semiconductor Nanoparticles
  J. Frenzel, J.-O. Joswig, P. Sarkar, G. Seifert, M. Springborg
  Eur. J. Inorg. Chem. 18 (2005) 3585 - 3596
• 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. Theory 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
• Hyperdiamond and hyperlonsdaleit : Possible crystalline phases offullerene C₂₈.
  G. Seifert, A. N. Enyashin, T. Heine
  Phys. Rev. B 72 (2005) 12102
• Graphene nanostructures as tunable storage media for molecular hydrogen
  S. Patchkovskii, J. S. Tse, S N. Yurchenko, L. Zhechkov, T. Heine, G. Seifert
  Proc. Nat. Acad. Sci. USA 102 (2005) 10439 10444
• Planar Tetracoordinate Carbons in Cyclic Hydrocarbons
  N. Perez, T. Heine, R. Barthel, G. Seifert, A. Vela, M. A. Mendez-Rojas, G. Merino
  Organic Letters 7 (2005) 1509-1512
• 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 475-579 (2005) 4097-4102
• Molecular Dynamics Study of the Mechanical and Electronic Properties of Carbon Nanotubes
  V. V. Ivanovskaya, N. Ranjan, T. Heine, G. Merino, G. Seifert
  Small 1 (2005) 399-402
• 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
  Journal of Magnetic Resonance 175 (2005) 52-64
• Structural and electronic Properties of Bulk Gibbsite and Gibbsite Surfaces
  J. Frenzel, A. F. Oliveira, H. A. Duarte, T. Heine, G. Seifert
  ZAAC 631 (6-7) (2005) 1267

• Electronic, Structural, and Thermal Properties of a Nanocable Consisting of Carbon and BN Nanotubes
  A.N. Enyashin, G. Seifert, A.L. Ivanovskii
  JETP Letters 80 (2004) 608-611
• 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
• 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
• The Induced Magnetic Field in Cyclic Molecules
  G. Merino, T. Heine, G. Seifert
  Chemistry Eur. J. 10 (2004) 4367-4371
• 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
• Hydrogen storage by physisorption on nanostructured graphite platelets
  T. Heine, L. Zhechkov, G. Seifert
  Phys. Chem. Chem. Phys. 6 (2004) 980-984
• 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
• 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
• Mechanical behavior of individual WS2 nanotubes
  I. Kaplan-Ashiria, S.R. Cohena, K. Gartsmana, R. Rosentsveiga, G. Seifert, R. Tenne
  Journal of Materials Research 19(02) (2004) 454-459
• 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
• 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
• The Smallest Fullerence C₂₀: From Monomer to Oligomers and Solid States
  Z. Chen, T. Heine, H. Jiao, W. Thiel, P. v. R. Schleyer
  Chemistry Eur. J. 10 (2004) 963-970
• Electronic Structure of Ga-84 Cluster Compounds
  J. Frenzel, S. Gemming, G. Seifert
  Phys. Rev. B 70 (23) (2004) 235404
• Efficient computation of density-functional orbitally resolved reactivity indices
  T. Heine, T. Mineva
  J. Phys. Chem. A 108 (2004) 11086-11091

• Molekulare Bewegung
  G. Fischer, S. Gemming, T. Heine, G. Seifert, K. Vietze
  Wiss. Z. Techn. Univers. Dresden 52 (2003) 11
• Do All-Metal Antiaromatic Clusters Exist?
  Z. Chen, C. Corminboeuf, T. Heine, J. Bohman, P. v. R. Schleyer
  J. Am. Chem. Soc. 125 (2003) 13930-13931
• 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
• 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
• The Change of Aromaticity along a Diels-Alder Reaction Path
  C. Corminboeuf, T. Heine, J. Weber
  Org. Lett. 5 (2003) 1127
• 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
• Sigma Antiaromaticity in Cyclobutane, Cubane, andOther Molecules with Saturated Four-Memebered Rings
  D. Moran, M. Manoharan, T. Heine, P. v. R. Schleyer
  Org. Lett. 5 (2003) 23
• 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
• Optical properties of Cadmium Sulfide clusters
  J.-O. Joswig, G. Seifert, Th. Niehaus, M. Springborg
  J. Phys. Chem. B 107 (2003) 2897
• The Properties of Boron-Carbide Nanotubes
  O. Ponomarenko, M.W. Radny, P.V. Smith, G. Seifert
  Phys.. Rev. B 67 (2003) 125401

• Ab intio many calculations of static dipole polarizabilities of linear carbon chains and chainlike boron clusters
  A. Abdurahman, A. Shukla, G. Seifert
  Phys. Rev. B 66 (2002) 155423
• SiO₂ Coated Carbon Nanotubes: theory and experiment
  T. Seeger, Th. Köhler, Th. Frauenheim, N. Grobert, M. Terrones, G. Seifert, M. Rühle
  Z. Metallkd. 93 (2002) 455
• Calculation of Excitation of Organic Chromophores: A Critical Evaluation
  J. Fabian, L.A. Diaz, G. Seifert, T. Niehaus
  J. of Mol. Struc. - THEOCHEM 594 (2002) 40
• Scannung Tunneling Microscopy Study of WS₂ Nanotubes
  L. Scheffler, R. Rosentzveig, A. MArgolin, R. Popovitz-Biro, G. Seifert, S.R. Cohen, R. Tenne
  Phys. Chem. Chem. Phys. 4 (2002) 2095
• Atomistic simulations of complex materials: ground-state and excited-state properties
  Th. Frauenheim, G. Seifert, M. Elstner, T.A. Niehaus, C. Köhler, M. Amkreutz, M. Sternberg, Z. Hajnal, A. di Carlo, S. Suhai
  J. Phys. C 14 (2002) 3015
• On the Stability of Metal Chalcogenide Nanotubes
  G. Seifert, Th. Köhler, R. Tenne
  J. Phys. Chem. B B 106 (2002) 2497
• Theoretical tools for transport in molecular nanostructures
  A. di Carlo, M. Gheorghe, P. Lugli, M. Sternberg, G. Seifert, Th. Frauenhein
  Phys. B 314 (2002) 86
• Scanning the Potential Energy of Iron Clusters: a Novel Search Strategy
  P. Bobadova-Parvanova, S. Srinivas, M. Horoi, C. Köhler, G. Seifert
  J. Chem. Phys. 116 (2002) 3576
• Nanotube Composites: Novel SiO₂ Coated Carbon Nanotubes
  T. Seeger, Th. Köhler, Th. Frauenheim, N. Grobert, M. Rühle, M. Terrones, G. Seifert
  Chem. Comm. 34 (2002)

CONTACT

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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
01062 Dresden


Parcels & Deliveries
TU Dresden
FakultätChemie und Lebensmittelchemie
Professur für Theoretische Chemie
Bergstraße 66c
01062 Dresden