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Recent Publications

• 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 258 (2021) 2100214
• 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

• Thermodynamic stability of borophene, B₂O₃ and other B_1-xO_x sheets
  F. M. Arnold, G. Seifert, J. Kunstmann
  J. Phys. Comm. 4(3) (2020) 031001

• 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
  Nat. Phys. 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 M_i=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

• 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
• 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
• 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)
• 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)
• Hydrogen adsorption by perforated graphene
  I. A. Baburin, A. Klechikov, G. Mercier, A. Talyzin, G. Seifert
  Int. J. Hydrogen Energy 40 (2015) 6594

• Optics, Mechanics, and Energetics of Two-Dimensional MoS₂ Nanostructures from a Theoretical Perspective
  J.-O. Joswig, T. Lorenz, T. B. Wendumu, S. Gemming, G. Seifert
  Accounts of Chemical Research 48 (2014) 48-55
• Two-dimensional and tubular structures of misfit compounds: Structural and electronic properties
  T. Lorenz, J.-O. Joswig, G. Seifert
  Beilstein J. Nanotechnol. 5 (2014) 2171-2178
• Tetrahedral Amorphous Carbon Coatings for Friction Reduction of the Valve Train in Internal Combustion Engines
  A. Götze, S. Makowski, T. Kunze, M. Hübner, H. Zellbeck, V. Weihnacht, A. Leson, E. Beyer, J.-O. Joswig, G. Seifert, G. Abrasonis, M. Posselt, J. Fassbender, W. Möller, S. Gemming, M. Krause
  Adv. Eng. Mat. 16 (2014) 1226-1233
• Optical Properties of Triangular Molybdenum Disulfide Nanoflakes
  T. B. Wendumu, G. Seifert, T. Lorenz, J.-O. Joswig, A. Enyashin
  J. Phys. Chem. Lett. 5 (2014) 3636-3640
• Is MoS₂ a robust material for 2D electronics?
  T. Lorenz, M. Ghorbani-Asl, J.-O. Joswig, T. Heine, G. Seifert
  Nanotechnology 25 (2014) 445201
• Impact of functionalization patterns on the performance of CNTFETs
  M. Claus, D. Teich, S. Mothes, G. Seifert, M. Schröter
  IWCE 2014 (2014)
• Theory of excitonic second-harmonic generation in monolayer MoS2
  M.L. Trolle, G. Seifert, T.G. Pedersen
  PHYSICAL REVIEW B 89 (2014) 235410
• Proton Conduction in a MIL-53(Al) Metal-Organic Framework: Confinement versus Host/Guest Interaction
  E. Eisbein, J.-O. Joswig, G. Seifert
  J. Phys. Chem. C 118 (2014) 13035-13041
• Stretching and breaking of monolayer MoS₂ - an atomistic simulation
  T. Lorenz, J.-O. Joswig, G. Seifert
  2D Materials 1 (2014) 011007
• Dielectric Properties of Selected Metal-Organic Frameworks
  R. Warmbier, A. Quandt, G. Seifert
  J. Phys. Chem. C 118 (2014) 11799-11805
• Combined SnS@SnS₂ double layers: charge transfer and electronic structure.
  T. Lorenz, J.-O. Joswig, G. Seifert
  Semiconductor Science and Technology 29 (2014) 064006
• Single- to Triple-Wall WS₂ Nanotubes Obtained by High-Power Plasma Ablation of WS₂ Multiwall Nanotubes
  V. Brüser, R. Popovitz-Biro, A. Albu-Yaron, T. Lorenz, G. Seifert, R. Tenne, A. Zak
  Inorganics 2 (2014) 177-190
• Photoexcitation in Dimers of Coumarin and 6-Alkylcoumarins
  J.-O. Joswig, T. Lorenz, G. Seifert
  Z. Phys. Chem. 228 (2014) 243-251
• Strain-Induced Pseudomagnetic Fields in Twisted Graphene Nanoribbons
  D.-B. Zhang, G. Seifert, K. Chang
  Phys. Rev. Lett. 112 (2014) 096805
• Density functional tight binding
  M. Elstner, G. Seifert
  Philosophical Transactions A 372 (2014)
• Wear, Plasticity, and Rehybridization in Tetrahedral Amorphous Carbon
  T. Kunze, M. Posselt, S. Gemming, G. Seifert, A.R. Konicek, R.W. Carpick, L.Pastewka, M. Moseler
  Tribology Letters 53, Issue 1 (2014) 119-126

• Defect-induced conductivity anisotropy in MoS2 monolayers
  M. Ghorbani-Asl, A.N. Enyashin, A. Kuc, G. Seifert, T. Heine
  Phys. Rev. B 88 (2013) 245440
• 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

• Nanomechanical Energy Storage in Twisted Nanotube Ropes
  D. Teich, Z.G. Fthenakis, G. Seifert, D. Tomanek
  Phys. Rev. Lett. 109(25) (2012) 255501
• Hydrogen Physisorption on Carbon Foams upon Inclusion of Many-Body and Quantum Delocalization Effects
  A. Martinez-Mesa, L. Zhechkov, S.N. Yurchenko, T. Heine, G. Seifert, J. Rubayo-Soneira
  J. Phys. Chem. C 116(36) (2012) 19543-19553
• Combined IR absorption and modeling study of nanoporous Zeolite Imidazolate Frameworks (ZIFs) filled with hydrogen
  S.N. Yurchenko, B. Assfour, E.V. Lavrov, G. Seifert
  RSC Adv. 2 (26) (2012) 9839-9845
• Density-functional study of Li_xMoS₂ intercalates (0 ≤ x ≤ 1)
  A.N. Enyashin, G. Seifert
  Comp. Theor. Chem. 999 (2012) 13-20
• Framework reconstruction between hR8 and cI16 germaniums: A molecular dynamics study
  D. Selli, S. E. Boulfelfel, I. A. Baburin, G. Seifert and S. Leoni
  RSC Adv. 2 (2012) 8833-8839
• Helicity in Ropes of Chiral Nanotubes: Calculations and Observation
  D. Teich, G. Seifert, S. Iijima, D. Tomanek
  Phys. Rev. Lett. 108 (2012) 235501
• Do Cement Nanotubes exist?
  H. Manzano, A.N. Enyashin, J.S. Dolado, A. Ayuela, J. Frenzel, G. Seifert
  Adv. Mater. 24 (2012) 3239
• Theoretical Study of the Mechanical Behavior of Individual TiS2 and MoS2 Nanotubes
  T. Lorenz, D. Teich, J.-O. Joswig, G. Seifert
  J. Phys. Chem. C 116 (2012) 11714-11721
• Transport properties of MoS2 nanoribbons: edge priority
  E. Erdogan, I. Popov, A.N. Enyashin, G. Seifert
  Eur. Phys. J. B 85 (2012) 33
• Designing Electrical Contacts to MoS2 Monolayers: A Computational Study
  I. Popov, G. Seifert, D. Tomanek
  Phys. Rev. Lett. 108 (2012) 156802
• Controlled Doping of MS2 (M
  L. Yadgarov, R. Rosentsveig, G. Leitus, A. Albu-Yaron, A. Moshkovich, V. Perfilyev, R. Vasic, A.I. Frenkel, A.N. Enyashin, G. Seifert, L. Rapoport, R. Tenne
  Angew. Chem. Intl. Ed. 51 (2012) 1148-1151
• Structural properties of metal-organic frameworks within the density-functional based tight-binding method
  B. Lukose, B. Supronowicz, P. St Petkov, J. Frenzel, A.B. Kuc, G. Seifert, G.N. Vayssilov, T. Heine
  Phys. Stat. Sol. B 249 (2012) 335-342
• Density-functional tight binding - an approximate density-functional theory method
  G. Seifert, J.-O. Joswig
  Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2012) 456-465
• Materials for Lithium Ion Batteries: Challenges for Numerical Simulations
  S. Leoni, M. Baldoni, L. Craco, J.-O. Joswig, G. Seifert
  Z. Phys. Chem. 226 (2012) 95-106
• Squeezing lone pairs: The A17 to A7 pressure-induced phase transition in black phosphorus
  S. E. Boulfelfel, G. Seifert, Y. Grin, S. Leoni
  Phys. Rev. B. 85 (2012) 014110

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

• Metal-organic frameworks as promising candidates for future ultralow-k dielectrics
  K. Zagorodniy, G. Seifert, H. Hermann
  Appl. Phys. Lett. 97 (2010) 251905-2
• Novel experimental methods for assessment of hydrogen storage capacity and modelling of sorption in Cu-BTC
  O. Khvostikova, B. Assfour, G. Seifert, H. Hermann, A. Horst, H. Ehrenberg
  International Journal of Hydrogen Energy 35 (2010) 11042-11051
• Transition metal sulfide clusters below the cluster-platelet transition: Theory and experiment
  S. Gemming, G. Seifert, M. Götz, T. Fischer, G. Ganteför
  Phys. Stat. Sol. B 247 (2010) 1069-1076
• Stability and Electronic Properties of Bismuth Nanotubes
  B. Rasche, G. Seifert, A. Enyashin
  J. Phys. Chem. C 114 (2010) 22092-22097
• Self-assembled Mono layers of Alkylphosphonic Acids on Aluminum Oxide Surfaces - A Theoretical Study
  R. Luschtinetz, A. F. Oliveira, H.A. Duarte, G. Seifert
  Z. Anor. All. Chem. 636 (2010) 1506-1512
• Motif Reconstruction in Clusters and Layers: Benchmarks for the Kawska-Zahn Approach to Model Crystal Formation
  T. Milek, P. Duchstein, G. Seifert, D. Zahn
  ChemPhysChem 11 (2010) 847-852
• Hydrogen Adsorption Sites in Zeolite Imidazolate Frameworks ZIF-8 and ZIF-11
  B. Assfour, S. Leoni, G. Seifert
  J. Phys. Chem. C 114 (2010) 13381-13384
• EXAFS, XANES, and DFT study of the mixed-valence compound YMn₂O₅: Site-selective substitution of Fe for Mn
  F. Wunderlich, T. Leisegang, T. Weißbach, M. Zschornak, H. Stöcker, J. Dshemuchadse, A. Lubk, T. Führlich, E. Welter, D. Souptel, S. Gemming, G. Seifert, D.C. Meyer
  Phys. Rev. B 82 (2010) 014409
• Molecular-dynamics simulations of capillary imbibition of KI melt into MoS2 nanotubes
  A.N. Enyashin, G. Seifert
  Chem. Phys. Lett. 501 (2010) 98
• One- and Two-Dimensional Inorganic Crystals inside Inorganic Nanotubes
  S.Y. Hong, R. Kreizman, R. Rosentsveig, A. Zak, J. Sloan, A.N. Enyashin, G. Seifert, M.L.H. Green, R. Tenne
  European Journal of Inorganic Chemistry 2010 (2010) 4233
• Hollow V2O5 Nanoparticles (Fullerene-Like Analogues) Prepared by Laser Ablation
  R. Levi, M. Bar-Sadan, A. Albu-Yaron, R. Popovitz-Biro, L. Houben, C. Shahar, A. Enyashin, G. Seifert, Y. Prior, R. Tenne
  Journal of American Chemical Society 132 (2010) 11214
• Synthesis of Core-Shell Inorganic Nanotubes
  R. Kreizman, A.N. Enyashin, F.L. Deepak, A. Albu-Yaron, R. Popovitz-Biro, G. Seifert, R. Tenne
  Adv. Funct. Mater. 20 (2010) 2459-2468
• Adsorption of nucleotides on the rutile (110) surface
  S. Gemming, A.N. Enyashin, J. Frenzel, G. Seifert
  International Journal of Materials Research 101 (2010) 758
• Structural, Electronic, and Mechanical Properties of Single-Walled Halloysite Nanotube Models
  L. Guimaraes, A.N. Enyashin, G. Seifert, H.A. Duarte
  J. Phys. Chem. C 114 (2010) 11358
• Adsorption of hydrogen in covalent organic frameworks: Comparison of simulations and experiments
  B. Assfour, G. Seifert
  Microporous and Mesoporous Materials 133 (2010) 59-65
• Structural and electronic properties of graphene nanoflakes
  A. Kuc, T. Heine, G. Seifert
  Phys. Rev. B 81 (2010) 085430
• Helical Nanotube Structures of MoS2 with Intrinsic Twisting: An Objective Molecular Dynamics Study
  D.-B. Zhang, T. Dumitrica, G. Seifert
  Phys. Rev. Lett. 104 (2010) 065502
• Electronic transport properties through thiophenes on switchable domains
  T. Kunze, S. Gemming, V. Pankoe, K. Morawetz, R. Luschtinetz, G. Seifert
  Phys. Rev. B 81 (2010) 115401
• Hydrogen adsorption sites and energies in 2D and 3D covalent organic frameworks
  B. Assfour, G. Seifert
  Chem. Phys. Lett. 489 (2010) 86-91

• Surface Effects in the Pressure-Induced Structural Transformation of a ZnO Nanorod
  J. Frenzel, G. Seifert, D. Zahn
  Z. Anorg. Allg. Chem. 635 (2009) 1773-1776
• Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method
  R. Mitric, U. Werner, M. Wohlgemuth, G. Seifert, V. Bonacic-Koutecky
  J. Phys. Chem. A 113 (2009) 12700-12705
• Co Dimers on Hexagonal Carbon Rings Proposed as Subnanometer Magnetic Storage Bits
  R. Xiao, D. Fritsch, M. D. Kuz'min, K. Koepernik, H. Eschrig, M. Richter, K. Vietze, G. Seifert
  Phys. Rev. Lett. 103 (2009) 187201
• Hydrogen storage in 1D nanotube-like channels metal-organic frameworks: Effects of free volume and heat of adsorption on hydrogen uptake
  B. Assfour, G. Seifert
  International Journal of Hydrogen Energy 34 (2009) 8135-8143
• ELNES study of chemical solution deposited SrO(SrTiO3)n Ruddlesden-Popper films: Experiment and simulation
  T. Riedl, T. Gemming, T. Weissbach, G. Seifert, E. Gutmann, M. Zschornak, D.C. Meyer, S. Gemming
  Ultramicroscopy 110 (2009) 26-32
• The role of homophase interfaces on transport properties in structured materials
  S. Gemming, T. Kunze, K. Morawetz, V. Pankoke, R. Luschtinetz, G. Seifert
  Eur. Phys. J. Special Topics 177 (2009) 83-101
• Nanoseashells and Nanooctahedra of MoS2: Routes to Inorganic Fullerenes
  A.N. Enyashin, M. Bar-Sadan, J. Sloan, L. Houben, G. Seifert
  Chemistry of Materials 21 (2009) 5627
• Capillary Imbibition of PbI$_2$ Melt by Inorganic and Carbon Nanotubes
  A. N. Enyashin, R. Kreizman, G. Seifert
  J. Phys. Chem. C 113 (2009) 13664
• Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: Application to polycyclic aromatic hydrocarbon clusters
  M. Rapacioli, F. Spiegelman, D. Talbi, T. Mineva, A. Goursot, T. Heine, G. Seifert
  J. Chem. Phys. 130 (2009) 244304
• One-dimensional (Mo₃S₃)n clusters: Building blocks of clusters materials and ideal nanowires for molecular electronics
  S. Gemming, G. Seifert, N. Bertram, T. Fischer, M. Götz, G. Ganteför
  Chem. Phys. Lett. 474 (2009) 127
• Adsorption of Phosphonic Acid at the TiO2 Anatase (101) and Rutile (110) Surfaces
  R. Luschtinetz, J. Frenzel, T. Milek, G. Seifert
  J. Phys. Chem. C 113 (2009) 5730
• Density-Functional Based Tight-Binding: an Approximate DFT Method
  A. F. Oliveira, G. Seifert, T. Heine, H. A. Duarte
  J. Braz. Chem. Soc. 20, No. 7 (2009) 1193-1205
• Transport and noise in organic field-effect devices
  K. Morawetz, S. Gemming, R. Luschtinetz, T. Kunze, P. Lipavsky, L.M. Eng, G. Seifert, V. Pankoke, P. Milde
  Phys. Rev. B 79 (2009) 085405
• Trends in the properties of selected metal-organic framework structures: a theoretical study
  A. Kuc, J.-O. Joswig, A.N. Enyashin, G. Seifert
  in: 'Materials issues in a hydrogen economy', Eds. P. Jena, A. Kandalam, Q. Sun, World Scientific (2009)
• Aspects of the proton-transfer in liquid phosphonic acid
  J.-O. Joswig, G. Seifert
  J. Phys. Chem. B 113 (2009) 8475
• Stability and electronic properties of rhenium sulphide nanotubes
  A. N. Enyashin, I. Popov, G. Seifert
  Phys. Status Sol. B 246 (2009) 114
• Recent Proggress in the Study of Inorganic Nanotubes and Fullerene-Like Structures
  R. Tenne, G. Seifert
  Annu. Rev. Mater. Res. 39 (2009) 2.1

• Enumeration of not-yet-synthesized zeolitic zinc imidazolate MOF networks: A topological and DFT approach
  I.A. Baburin, S. Leoni, G. Seifert
  J. Phys. Chem. B 112 (2008) 9437
• Electronic and transport properties of contacts between molybdenum sulfide nanowires and gold electrodes
  I. Popov, A. Pecchia, S. Okano, N. Ranjan, A. Di Carlo, G. Seifert
  Appl. Phys. Lett. 93 (2008) 083115
• Atom by atom: HRTEM insights into inorganic nanotubes and fullerene-like structures
  M. Bar Sadan, L. Houben, A. N. Enyashin, G. Seifert, R. Tenne
  PNAS 105 (2008) 15643
• H2 Adsorption in Metal-Organic Frameworks: Dispersion or Electrostatic Interactions?
  A. Kuc, T. Heine, G. Seifert, H. Duarte
  Chem. Eur. J. 14 (2008) 6597
• Fullerene-like Mo(W)1-xRexS2 Nanoparticles
  F. L. Deepal, R. Popovitz-Biro, Y. Feldman, H. Cohen, A. Enyashin, G. Seifert, R. Tenne
  Chem. Asian J. 3 (2008) 1568
• Toward Atomic-Scale Bright-Field Electron Tomography for the Study of Fullerene-like Nanostructures
  M. Bar Sadan, L. Houben, S. G. Wolf, A. Enyashin, G. Seifert, R. Tenne, K. Urban
  Nano Lett. 8 (2008) 891
• On the natur of the interaction between H2 and Metal-Organic Frameworks
  A. Kuc, T. Heine, G. Seifert, H. Duarte
  Theor. Chem. Acc. 120 (2008) 543
• Ab-initio calculation of exchange interactions in YMnO3
  P. Novak, I. Chaplygin, G. Seifert, S. Gemming, R. Laskowski
  Comp. Mat. Science 44 (2008) 79
• Current without external bias and diode effect in shuttling transport of nanoshafts
  K. Morawetz, S. Gemming, R. Luschtinetz, L. M. Eng, G. Seifert, A. Kenfack
  New Journal of Physics 10 (2008) 103014
• The 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
• Atomic-Scale Structure of Mo6S6 Nanowires
  J. Kibsgaard, A. Tuxen, M. Levisen, E. Lægsgaard, S. Gemming, G. Seifert, J. V. Lauritsen, F. Besenbacher
  Nano Lett. 8 (2008) 3928
• Electromechanical Switch Based on Mo6S6 Nanowires
  I. Popov, S. Gemming, S. Okano, N. Ranjan, G. Seifert
  Nano Lett. 8 (2008) 4093
• Nanolubrication: How Do MoS2-Based Nanostructures Lubricate?
  M. Stefanov, A. N. Enyashin, T. Heine, G. Seifert
  J. Phys. Chem. C 112 (2008) 17764
• Torsional Stick-Slip Behavior in WS2 Nanotubes
  K.S. Nagapriya, O. Goldbart, I. Kaplan-Ashiri, G. Seifert, R. Tenne, E. Joselevich
  Phys. Rev. Lett. 101 (2008) 195501
• New Insights into the Mechanism of Enzymatic Clorination of Tryptophan
  S. Flecks, E. P. Patallo, X. Zhu, A. J. Ernyei, G. Seifert, A. Schneider, C. Dong, J. H. Naismith, K.-H. van Pée
  Angew. Chem. Intl. Ed. 47 (2008) 1
• Quantum Molecular Dynamic Simulation of Proton Conducting Materials / Series: Topics in Applied Physics
  G. Seifert, S. Hazebroucq, W. Münch
  Device and Materials Modeling in PEM Fuel Cells, S.J. Paddison Ed., Springer Verlag 113 (2008) 415

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

• Structure and stability of molybdenum sulfide fullerenes
  M. Bar-Sadan, A.N. Enyashin, S. Gemming, R. Popovitz-Biro, S.Y. Hong, Y. Prior, R. Tenne, G. Seifert
  J. Phys. Chem. B 110 (2006) 25399
• Stability and electronic properties of single-walled gamma-AlO(OH) nanotubes
  A.N. Enyashin, A.L. Ivanovskii, G. Seifert
  Mendeleev Comm. 16 (2006) 292
• C₂₈ fullerites - Structure, electronic properties and intercalates
  A. N. Enyashin, S. Gemming, T. Heine, G. Seifert, L. Zhechkov
  Phys. Chem. Chem. Phys. 8 (2006) 3320-3325
• Structure, stability and electronic properties of the composite Mo_1-xNb_xS₂ nanotubes
  V. V. Ivanovskaya, T. Heine, S. Gemming, G. Seifert
  Phys. Stat. Sol. (B) 243 (2006) 1757-1764
• Theoretical study of the propagation barrier of ethylene polymerization with TiR₂ (R
  H. A. de Abreu, W. B. de Almeida, H. A. Duarte, G. Fischer, T. Heine, G. Merino, G. Seifert
  J. Mol. Struc. (THEOCHEM) 762 (2006) 9-15
• On the Mechanical Behavior of Tungsten Disulfide Nanotubes under Axial Tension and Compression
  I. Kaplan-Ashiri, S. R. Cohen, K. Gartsman, R. Rosentsveig, V. Ivanovskaya, T. Heine, G. Seifert, H. D. Wagner, R. Tenne
  Proc. Natl. Acad. Sci. USA 103 (2006) 523-528
• Physisorption of N₂ on graphene platelets: An ab initio study.
  L. Zhechkov, T. Heine, G. Seifert
  Int. J. Quantum Chem. 106 (2006) 1375-1382

• 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

• Electronic, Structural, and Thermal Properties of a Nanocable Consisting of Carbon and BN Nanotubes
  A.N. Enyashin, G. Seifert, A.L. Ivanovskii
  JETP Letters 80 (2004) 608-611
• D_5h C₅₀ fullerene: A building block for oligomers and solids?
  L. Zhechkov, T. Heine, G. Seifert
  J. Phys. Chem. A 108 (2004) 11733-11739
• The Induced Magnetic Field in Cyclic Molecules
  G. Merino, T. Heine, G. Seifert
  Chemistry Eur. J. 10 (2004) 4367-4371
• 13C NMR fingerprint characterises time-averaged structure of Sc₃N@C₈₀ endohedral fullerene
  T. Heine, K. Vietze, G. Seifert
  Magn. Res. Chem. 42 (2004) 199-201
• Hydrogen storage by physisorption on nanostructured graphite platelets
  T. Heine, L. Zhechkov, G. Seifert
  Phys. Chem. Chem. Phys. 6 (2004) 980-984
• Mechanical behavior of individual WS2 nanotubes
  I. Kaplan-Ashiria, S.R. Cohena, K. Gartsmana, R. Rosentsveiga, G. Seifert, R. Tenne
  Journal of Materials Research 19(02) (2004) 454-459
• Induced magnetic fields in aromatic [n]-annulenes - interpretation of NICS tensor components
  C. Corminboeuf, T. Heine, P. v. R. Schleyer, G. Seifert
  Phys. Chem. Chem. Phys. 6 (2004) 273-276
• Tunable Discotic Building Blocks for Liquid Crystalline Displays
  S. Gemming, M. Schreiber, W. Thiel, T. Heine, G. Seifert, H. A. de Abreu, H. A. Duarte
  J. Luminescence 108 (2004) 143-147
• Electronic Structure of Ga-84 Cluster Compounds
  J. Frenzel, S. Gemming, G. Seifert
  Phys. Rev. B 70 (23) (2004) 235404

• 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)

CONTACT

Secretary

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


Location
Bergstraße 66c
König-Bau
Raum 106a

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