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  • 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
  • Pb[PtBi6I12] - Infinite Chains of Heavy Atom Clusters
    M. A. Herz, M. Knies, K. Finzel, M. Ruck
    Z. Anorg. Allg. Chem. (2020) Early View
  • 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. (2020)
  • 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. Položij, 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. 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, T, Heine
    Adv. Funct. Mater. (2020) 1908004
  • Highly Crystalline and Semiconducting Imine-Based Two-Dimensional Polymers Enabled by Interfacial Synthesis
    H. Sahabudeen, H. Qi, M. Ballabio, M. Položij, 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


  • 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. Chemie Int. 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
    Nature Physics 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
  • 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 Letters 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
    Applied Physics Letters 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











  • 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
Fax: +49 (0) 351 463 35953
E-Mail: Antje.Voelkel (at) tu-dresden.de

Bergstraße 66c
Raum 107

Postal Address
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