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Ausgewählte Publikationen

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  • 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 NOx 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
  • 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 RETe1.875±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
  • TiOx/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
  • LaTe1.82(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 B1-xOx 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-DeNOx
    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 Mi=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



  • 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






  • 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






  • 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)



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

Bergstraße 66c
Raum 106a

TU Dresden
Fakultät Chemie und Lebensmittelchemie
Professur für Theoretische Chemie
01062 Dresden

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