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Ausgewählte Publikationen

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  • Investigation of CO2 Orientational Dynamics through Simulated NMR Line Shapes
    P. Melix and T. Heine
    ChemPhysChem XX (2021) XXXX-XXXX
  • Rational Design of Two-Dimensional Binary Polymers from Heterotriangulenes for Photocatalytic Water Splitting
    Z. Zhou, M. A. Springer, W. Geng, X. Zhu, T. Li, M. Li, Yu Jing, T. Heine
    J. Phys. Chem. Lett. 12 (2021) 8134-8140
  • Interfacial Synthesis of Layer-Oriented 2D Conjugated Metal-Organic Framework Films toward Directional Charge Transport
    Z. Wang, L. S. Walter, M. Wang, P. St. Petkov, B. Liang, H. Qi, N. N. Nguyen, M. Hambsch, H. Zhong, M. Wang, S. Park, L. Renn, K. Watanabe, T. Taniguchi, S. C. B. Mannsfeld, T. Heine, U. Kaiser, S. Zhou, R. T. Weitz, X. Feng, and R. Dong
    J. Am. Chem. Soc. XX (2021) XXXXX
  • 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
  • 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. (2021) Accepted Article
    Angew. Chem. (2021) Accepted Article
  • 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
  • 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. 133 (2021) 13978-13983
    Angew. Chem. (2021) Accepted Article
  • 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)
  • 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


  • 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
  • Fragment-Based Restricted Active Space Configuration Interaction with Second-Order Corrections Embedded in Periodic Hartree-Fock Wave Function
    H.-H. Lin, L. Maschio, D. Kats, D. Usvyat, T. Heine
    J. Chem. Theory Comput. 16 (2020) 7100-7108
  • Near-atomic-scale observation of grain boundaries in a layer-stacked two-dimensional polymer
    H. Qi, H. Sahabudeen, B. Liang, M. Polozij, M. A. Addicoat, T. E. Gorelik, M. Hambsch, M. Mundszinger, S. Park, B. V. Lotsch, S. C. B. Mannsfeld, Z. Zheng, R. Dong, T. Heine, X. Feng, U. Kaiser
    Sci. Adv. 6 (2020) eabb5976
  • Stone-Wales Defects Cause High Proton Permeability and Isotope Selectivity of Single-Layer Graphene
    Y. An, A. 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
  • 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
  • London Dispersion Governs the Interaction Mechanism of Small Polar and Non-Polar Molecules in Metal-Organic Frameworks
    P. Melix, T. Heine
    J. Phys. Chem. C 124 (2020) 11985-11989
  • Topological two-dimensional polymers
    M. A. Springer, T.-J. Liu, A. Kuc, T. Heine
    Chem. Soc. Rev. 49 (2020) 2007-2019
  • 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


  • 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
  • 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
  • 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
  • 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


  • 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
  • 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


  • 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
  • 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
  • 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


  • 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
  • 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



  • 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


  • 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 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
  • 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
  • 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
  • Novel metastable metallic and semiconducting germaniums
    D. Selli, I.A. Baburin, R. Martonak, S. Leoni
    Scientific Reports 3 (2013)


  • 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
  • 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



  • 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
  • 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
  • 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


  • 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
  • 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


  • 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
  • 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




  • 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


  • 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
  • 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



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