TU Dresden » Bereiche » Mathematik und Naturwissenschaften » Chemie und Lebensmittelchemie » Physikalische Chemie » Theoretische Chemie

Ausgewählte Publikationen

[2021] [2020] [2019] [2018] [2017] [2016] [2015] [2014] [2013] [2012] [2011] [2010] [2009] [2008] [2007] [2006] [2005] [2004] [2003] [2002]


  • 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
  • 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



  • 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


  • 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
  • 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
  • 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
  • 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)
  • 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
  • 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
  • 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
  • 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)
  • 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
  • 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




  • 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
  • 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
  • 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
  • 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
  • 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
  • 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









  • Structure, stability and electronic properties of TiO2 nanostructures
    A.N. Enyashin, G. Seifert
    Phys. Stat. Sol. B 242 (2005) 1361-1370
  • The magnetic shielding function of molecules and pi electron delocalization
    T. Heine, C. Corminboeuf, G. Seifert
    Chem. Rev. 105 (2005) 3889-3910
  • DFTxTB - a unified quantum-mechanical hybrid method
    H. A. Duarte, T. Heine, G. Seifert
    Theor. Chem. Acc. 114 (2005) 68-75
  • Density-functional-based molecular-dynamics simulations of molten salts
    S. Hazebroucq, G. S. Picard, C. Adamo, T. Heine, S. Gemming, G. Seifert
    J. Chem. Phys. 123 (2005) 134510
  • The Effects of Organisation, Embedding and Surfactants on the Properties of Cadmium Chalcogenide (CdS, CdSe and CdS/CdSe) Semiconductor Nanoparticles
    J. Frenzel, J.-O. Joswig, P. Sarkar, G. Seifert, M. Springborg
    Eur. J. Inorg. Chem. 18 (2005) 3585 - 3596
  • An Efficient A Posteriori Treatment for Dispersion Interaction in Density Functional-Based Tight Binding
    L. Zhechkov, T. Heine, S. Patchkovskii, G. Seifert, H. A. Duarte
    J. Chem. Theory Comp. 1 (2005) 841-847
  • Hyperdiamond and hyperlonsdaleit : Possible crystalline phases offullerene C28.
    G. Seifert, A. N. Enyashin, T. Heine
    Phys. Rev. B 72 (2005) 12102
  • Graphene nanostructures as tunable storage media for molecular hydrogen
    S. Patchkovskii, J. S. Tse, S N. Yurchenko, L. Zhechkov, T. Heine, G. Seifert
    Proc. Nat. Acad. Sci. USA 102 (2005) 10439 10444
  • Planar Tetracoordinate Carbons in Cyclic Hydrocarbons
    N. Perez, T. Heine, R. Barthel, G. Seifert, A. Vela, M. A. Mendez-Rojas, G. Merino
    Organic Letters 7 (2005) 1509-1512
  • Direct Tensile Tests of Individual WS2 Nanotubes
    I. Kaplan-Ashiri, S. R. Cohen, K. Gartsman, R. Rosentsveig, V. Ivanovskaya, T. Heine, G. Seifert, H. D. Wagner, R. Tenne
    Materials Science Forum 475-579 (2005) 4097-4102
  • Molecular Dynamics Study of the Mechanical and Electronic Properties of Carbon Nanotubes
    V. V. Ivanovskaya, N. Ranjan, T. Heine, G. Merino, G. Seifert
    Small 1 (2005) 399-402
  • 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



  • Molekulare Bewegung
    G. Fischer, S. Gemming, T. Heine, G. Seifert, K. Vietze
    Wiss. Z. Techn. Univers. Dresden 52 (2003) 11
  • 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
  • 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