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Recent Publications
2017 -
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
Physical Review B (2017) vol. 96 page: 201403
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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 (2017) vol. 1700783
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Chemical and Electronic Repair Mechanism of Defects in MoS2 Monolayers
A. Förster, S. Gemming, G. Seifert, D. Tomanek
ACS Nano (2017)
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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. (2017) vol. 13 page: 8
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Structure and Stability of GaS Fullerenes and Nanotubes
A.N. Enyashin, O. Brontvein, G. Seifert, R. Tenne
Israel Journal of Chemistry (2017) vol. 57 (6) page: 529-539
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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 (2017) vol. 120 page: 145
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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 (2017) vol. 9 page: 6929-6936
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Molybdenum Carbide-Embedded Nitrogen-Doped Porous Carbon Nanosheets as Electrocatalysts for Water Splitting in Alkaline Media
Chenbao Lu, Diana Tranca, Jian Zhang, Fermin Rodriguez Hernandez, Yuezeng Su, Xiaodong Zhuang, Fan Zhang, Gotthard Seifert, Xinliang Feng
ACS Nano (2017) vol. 11 page: 3933&
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The origin of the measured chemical shift of 129Xe in UiO-66 and UiO-67 revealed by DFT investigations
Kai Trepte, Jana Schaber, Sebastian Schwalbe, Franziska Drache, Irena Senkovska, Stefan Kaskel, Jens Kortus, Eike Brunner, Gotthard Seifert
Physical Chemistry Chemical Physics (2017) vol. 19 page: 10020-10027
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Mechanical, elastic and thermodynamic properties of crystalline lithium silicides
Sebastian Schwalbe, Thomas Gruber, Kai Trepte, Franziska Taubert, Florian Mertens, Jens Kortus
Computational Materials Science (2017) vol. 134 page: 48-57
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NiII formate complexes with bi- and tridentate nitrogen-donor ligands: synthesis, characterization, and magnetic and thermal properties
Karoline Rühlig, Akerke Abylaikhan, Azar Aliabadi, Vladislav Kataev, Simon Liebing, Sebastian Schwalbe, Kai Trepte, Christian Ludt, Jens Kortus, Bernd Büchner, Tobias Rüffer, Heinrich Lang
Dalton Transactions (2017) vol. 46 page: 3963-3979
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Localized defect states in MoS2 monolayers: Electronic and optical properties
Jens Kunstmann, Tsegabirhan B. Wendumu, Gotthard Seifert
Phys. Status Solidi B (2017) vol. 254 page: 1600645
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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. (2017) vol. 23 page: 2255-2260
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Influence of Electric Fields on the Electron Transport in Donor Acceptor Polymers
Anja Förster, Florian Günther, Sibylle Gemming, Gotthard Seifert
The Journal of Physical Chemistry C (2017) vol. 121 page: 3714
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Charge Transfer Variability in Misfit Layer Compounds: Comparison of SnS-SnS2 and LaS-TaS2
Tommy Lorenz, Igor A. Baburin, Jan-Ole Joswig, Gotthard Seifert
Israel Journal of Chemistry (2017) vol. 57
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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 (2017) vol. 4 page: 1600431
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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. (2017) vol. 19 page: 1487-1495
2016 -
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
Nature Communications (2016) vol. 7 page: 13461
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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 (2016) vol. 120 (45) page: 25851-25860
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Chemical Modelling
M. Springborg, J.-O. Joswig (Eds.)
The Royal Society of Chemistry (2016) vol. 13
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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
Computational Materials Science (2016) vol. 126 page: 287-298
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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 (2016) vol. 120 page: 18841-49
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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.
Advanced Materials (2016) vol. 28 page: 6003-10
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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. (2016) vol. 18 page: 19083-19092
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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 (2016) vol. 120 page: 437-449
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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 (2016) vol. 8 page: 11340
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Special Issue: Dedicated to Professor Michael Springborg on the occasion of his 60th birthday
J.-O. Joswig (Guest Ed.)
Zeitschrift für Physikalische Chemie (2016) vol. 230
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Detecting and Quantifying Geometric Features in Large Series of Cluster Structures
J.-O. Joswig, T. Lorenz
Zeitschrift für Physikalische Chemie (2016) vol. 230 page: 10571066
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A First-Principles Study of Metal-Decorated Graphene Nanoribbons for Hydrogen Storage
D.C. Tranca, G. Seifert
Zeitschrift für Physikalische Chemie (2016) vol. 230 page: 791-808
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Hopping-Based Charge Transfer in Diketopyrrolopyrrole-Based Donor&Acceptor Polymers: A Theoretical Study
F. Günther, S. Gemming, G. Seifert
Journal of Physical Chemistry C (2016) vol. 120 page: 9581-9587
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Towards an optimal contact metal for CNTFETs
A. Fediai, D. A. Ryndyk, G. Seifert, S. Mothes, M. Claus, M. Schröter, G. Cuniberti
Nanoscale (2016)
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On the group-theoretical approach to the study of interpenetrating nets
Igor A. Baburin
Acta Crystallographica, Section A - Foundations and Advances (2016) vol. 72 page: 366-375
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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 (2016) vol. 18 page: 2477-2489
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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 (2016) vol. 6 page: 22524
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Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi=V,...,Cu)
Sebastian Schwalbe, Kai Trepte, Gotthard Seifert, Jens Kortus
Phys. Chem. Chem. Phys. (2016) vol. 18 page: 8075-8080
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Structure, nonstoichiometry, and geometrical frustration of alpha-tetragonal boron
N. Uemura, K. Shirai, H. Eckert, J. Kunstmann
Physical Review B (2016) vol. 93 page: 104101
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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 (2016) vol. 16 page: 953-959
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Tubular structures from the LnS-TaS2 (Ln = La, Ce, Nd, Ho, Er) and LaSe-TaSe2 misfit layered compounds
Radovsky, G., Popovitz-Biro, R., Lorenz, T., Joswig, J.-O., Seifert, G., Houben, L., Dunin-Borkowskid, R. E., Tenne, R.
Journal of Materials Chemistry C (2016) vol. 4 page: 89-98
2015 -
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 (2015) vol. 216 page: 64-74
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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 (2015) vol. 119 page: 27179
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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. (2015) vol. 17 page: 28770-28773
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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. (2015) vol. 54 page: 10073-10080
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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. (2015) vol. 137(39) page: 12689-12696
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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 (2015) vol. 9 page: 9012-9019
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Zukunftsziel atomare Elektronik - Möglichkeiten durch die Miniaturisierung der elektronischen Welt
M. Ruck, G. Seifert
labor&more (2015) vol. 7 page: 38-43
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Hydrogen storage in high surface area graphene scaffolds
A. Klechikov, G. Mercier, T. Sharifi, I. A. Baburin, G. Seifert, A. V. Talyzin
ChemComm (2015) vol. 51 page: 15280-15283
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Graphene-based technologies for energy applications, challenges and perspectives
E. Quesnel, G. Seifert et al.
2D Materials (2015) vol. 2 page: 030204
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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)
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Theoretical investigation of an in situ k-restore process for damaged ultra-low-k materials based on plasma enhanced fragmentation
Anja Förster, Christian Wagner, Sibylle Gemming, Jörg Schuster
J. Vac. Sci. Technol. B (2015) vol. 33 page: 052203
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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 (2015) vol. 27 page: 51065115
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Electronic and magnetic properties of DUT-8(Ni)
Kai Trepte, Sebastian Schwalbe, Gotthard Seifert
PCCP (2015) vol. 17 page: 17122-17129
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Revealing the hidden correlated electronic structure of strained graphene
L. Craco, D. Selli, G. Seifert, S. Leoni
Physical Review B (2015) vol. 91 page: 205120
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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)
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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 (2015) vol. 106 page: 203104
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Hydrogen adsorption by perforated graphene
I. A. Baburin, A. Klechikov, G. Mercier, A. Talyzin, G. Seifert
Int. J. Hydrogen Energy (2015) vol. 40 page: 6594
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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)
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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. (2015) vol. 17 page: 1332
2014 -
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 (2014) vol. 48 page: 48-55
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Indium Imidazolate Frameworks with Differently Distorted ReO3-Type Structures: Syntheses, Structures, Phase Transitions, and Crystallization Studies
M. E. Schweinefuß, I. A. Baburin, C. A. Schröder, C. Näther, S. Leoni and M. Wiebcke
Cryst. Growth Des. (2014) vol. 14 page: 4664
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Interconnection of Nanoparticles within 2D Superlattices of PbS/Oleic Acid Thin Films
P. Simon, L. Bahrig, I. A. Baburin, P. Formanek, F. Röder, J. Sickmann, S. G. Hickey, A. Eychmüller, H. Lichte, R. Kniep and E. Rosseeva
Advanced Materials (2014) vol. 26 page: 3042
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Zeolitic imidazolate framework-71 nanocrystals and a novel SOD-type polymorph: Solution mediated phase transformations, phase selection via coordination modulation and DFT-derived energy landscape
M. E. Schweinefuß, S. Springer, I. A. Baburin, T. Hikov, K. Huber, S. Leoni and M. Wiebcke
Dalton Trans. (2014) vol. 43 page: 3528
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Two-dimensional and tubular structures of misfit compounds: Structural and electronic properties
T. Lorenz, J.-O. Joswig, G. Seifert
Beilstein J. Nanotechnol. (2014) vol. 5 page: 2171-2178
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Density-functional theory: 50 years young and stronger than ever
M. Springborg, J.-O. Joswig
The Royal Society of Chemistry (2014) vol. 11 page: 134-150
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Chemical Modelling
M. Springborg, J.-O. Joswig
The Royal Society of Chemistry (2014) vol. 11
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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
Advanced Engineering Materials (2014) vol. 16 page: 1226-1233
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Optical Properties of Triangular Molybdenum Disulfide Nanoflakes
T. B. Wendumu, G. Seifert, T. Lorenz, J.-O. Joswig, A. Enyashin
Journal of Physical Chemistry Letters (2014) vol. 5 page: 3636-3640
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Is MoS2 a robust material for 2D electronics?
T. Lorenz, M. Ghorbani-Asl, J.-O. Joswig, T. Heine, G. Seifert
Nanotechnology (2014) vol. 25 page: 445201
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Impact of functionalization patterns on the performance of CNTFETs
M. Claus, D. Teich, S. Mothes, G. Seifert, M. Schröter
IWCE 2014 (2014)
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Theory of excitonic second-harmonic generation in monolayer MoS2
M.L. Trolle, G. Seifert, T.G. Pedersen
PHYSICAL REVIEW B (2014) vol. 89 page: 235410
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Proton Conduction in a MIL-53(Al) Metal-Organic Framework: Confinement versus Host/Guest Interaction
E. Eisbein, J.-O. Joswig, G. Seifert
Journal of Physical Chemistry C (2014) vol. 118 page: 13035-13041
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Stretching and breaking of monolayer MoS2 - an atomistic simulation
T. Lorenz, J.-O. Joswig, G. Seifert
2D Materials (2014) vol. 1 page: 011007
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Dielectric Properties of Selected Metal-Organic Frameworks
R. Warmbier, A. Quandt, G. Seifert
Journal of Physical Chemistry C (2014) vol. 118 page: 11799-11805
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Combined SnS@SnS2 double layers: charge transfer and electronic structure.
Lorenz, T., J.-O. Joswig, G. Seifert
Semiconductor Science and Technology (2014) vol. 29 page: 064006
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Single- to Triple-Wall WS2 Nanotubes Obtained by High-Power Plasma Ablation of WS2 Multiwall Nanotubes
Brüser, V., Popovitz-Biro, R., Albu-Yaron, A., Lorenz, T., Seifert, G., Tenne, R., Zak, A.
Inorganics (2014) vol. 2 page: 177-190
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Photoexcitation in Dimers of Coumarin and 6-Alkylcoumarins
J.-O. Joswig, T. Lorenz, G. Seifert
Zeitschrift für Physikalische Chemie (2014) vol. 228 page: 243-251
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Strain-Induced Pseudomagnetic Fields in Twisted Graphene Nanoribbons
D.-B. Zhang, G. Seifert, K. Chang
Physical Review Letters (2014) vol. 112 page: 096805
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Density functional tight binding
M. Elstner, G. Seifert
Philosophical Transactions A (2014) vol. 372
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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 (2014) vol. 53, Issue 1 page: 119-126
2013 -
Defect-induced conductivity anisotropy in MoS2 monolayers
M. Ghorbani-Asl, A.N. Enyashin, A. Kuc, G. Seifert, T. Heine
Physical Review B (2013) vol. 88 page: 245440
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Intramolecular Polarization Induces ElectronHole Charge Separation in Light-Harvesting Molecular Triads
L. Rego, B. Hames, K. Mazon, J.-O. Joswig
Journal of Physical Chemistry C (2013) vol. 118 page: 126-134
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The Virtues of Magnetism
J.-O. Joswig, T. Lorenz, G. Seifert
ACS Nano (2013) vol. 7 page: 10449-10451
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Orientation dependence of energy absorption and relaxation dynamics of C60 in fs-laser pulses
M. Fischer, J. Handt, G. Seifert, R. Schmidt
Physical Review A (2013) vol. 88 page: 061403
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Limits of mechanical energy storage and structural changes in twisted carbon nanotube ropes
Z. Fthenakis, Z. Zhu, D. Teich, G. Seifert, D.Tomanek
Physical Review B (2013) vol. 88 page: 245402
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Chemical Modelling - Applications and Theory
M. Springborg, J.-O. Joswig (Editors)
Royal Society of Chemistry (2013) vol. 10
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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 (2013) vol. 25 page: 473201
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Theoretical studies on the structural and electronic properties of &
R. Luschtinetz, G. Seifert
Computational and Theoretical Chemistry (2013) vol. 1023 page: 65-73
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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 (2013) vol. 25 page: 435302
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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 (2013) vol. 42 page: 12733-12740
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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 (2013) vol. 49 page: 7599-7601
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Zr- and Hf-based Metal-Organic Frameworks: Tracking down the polymorphism
V. Bon, I. Senkovska, I. A. Baburin, S. Kaskel
Crystal Growth and Design (2013) vol. 13 page: 1231
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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 (2013) vol. 15 page: 1235
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Line Defects in Molybdenum Disulfide Layers
A.N. Enyashin, M. Bar-Sadan, L. Houben, G. Seifert
The Journal of Physical Chemistry C (2013) vol. 117 page: 10842
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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
Physical Review Letters (2013) vol. 110(17) page: 176805
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Subtle polymorphism of zinc imidazolate frameworks: temperature-dependent ground states in the energy landscape revealed by experiment and theory
C.A. Schroder, I.A. Baburin, L. van Wullen, M. Wiebcke, S. Leoni
CrystEngComm (2013) vol. 15 (20) page: 4036-4040
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Novel metastable metallic and semiconducting germaniums
D. Selli, I.A. Baburin, R. Martonak, S. Leoni
Scientific Reports (2013) vol. 3
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Observation of a Burstein-Moss Shift in Rhenium-Doped MoS2 Nanoparticles
Sun, Q.-C., Yadgarov, L., Rosentsveig, R., Seifert, G., Tenne, R., Musfeldt, J. L.
ACS nano (2013) vol. 7(4) page: 3506-3511
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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
Journal of Materials Chemistry A (2013) vol. 1(5) page: 1778-1784
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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
Computational and Theoretical Chemistry (2013) vol. 1005 page: 45-52
2012 -
Investigation of Rhenium-Doped MoS2 Nanoparticles with Fullerene-Like Structure
L. Yadgarov, D.G. Stroppa, R. Rosentsveig, R. Ron, A.N. Enyashin, L. Houben, R. Tenne
Z. anorg. allgem. Chemie (2012) vol. 638 page: 2610
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Nanomechanical Energy Storage in Twisted Nanotube Ropes
D. Teich, Z.G. Fthenakis, G. Seifert, D. Tomanek
Physical Review Letters (2012) vol. 109(25) page: 255501
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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
Journal of Physical Chemistry C (2012) vol. 116(36) page: 19543-19553
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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 Advances (2012) vol. 2 (26) page: 9839-9845
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Diffraction from Disordered Stacking Sequences in MoS2 and WS2 Fullerenes and Nanotubes
L. Houben, A.N. Enyashin, Y. Feldman, R. Rosentsveig, D.G. Stroppa, M. Bar-Sadan
Journal of Physical Chemistry C (2012) vol. 116 page: 2435024357
-
Density-functional study of LixMoS2 intercalates (0 &
A.N. Enyashin, G. Seifert
Computational and Theoretical Chemistry (2012) vol. 999 page: 13-20
-
PbS-Organic Mesocrystals: The Relationship Between Nanocrystal Orientation and Superlattice Array
Simon P., Rosseeva E., Baburin I. A., Liebscher L., Hickey S. G., Cardoso-Gil R., Eychmüller A., Kniep R., Carrillo-Cabrera W.
Angew. Chem. Int. Ed. (2012) vol. 51 page: 10776 10781
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Dye Encapsulation inside a New Mesoporous MetalOrganic Framework for Multifunctional Solvatochromic-Response Function
Grünker R., Bon V., Heerwig A., Klein N., Müller P., Stoeck U., Baburin I. A., Mueller U., Senkovska I., Kaskel S.
Chem. Eur. J. (2012) vol. 18 page: 13299-13303
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An Isoreticular Family of Microporous Zinc-2-substituted Imidazolate-4-amide-5-imidate Based Metal Organic Frameworks: Syntheses, Structures and Properties
Debatin F., Behrens K., Weber J., Baburin I. A., Thomas A., Schmidt J., Senkovska I., Kaskel S., Kelling A., Hedin N., Bacsik Z., Leoni S., Seifert G., Jäger C. et al.
Chem. Eur. J. (2012) vol. 18 page: 11630-11640
-
Framework reconstruction between hR8 and cI16 germaniums: A molecular dynamics study
D. Selli, S. E. Boulfelfel, I. A. Baburin, G. Seifert and S. Leoni
RSC Adv. (2012) vol. 2 page: 8833-8839
-
Helicity in Ropes of Chiral Nanotubes: Calculations and Observation
D. Teich, G. Seifert, S. Iijima, D. Tomanek
Physical Review Letters (2012) vol. 108 page: 235501
-
Do Cement Nanotubes exist?
H. Manzano, A.N. Enyashin, J.S. Dolado, A. Ayuela, J. Frenzel, G. Seifert
Advanced Materials (2012) vol. 24 page: 3239
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Theoretical Study of the Mechanical Behavior of Individual TiS2 and MoS2 Nanotubes
T. Lorenz, D. Teich, J.-O. Joswig, G. Seifert
Journal of Physical Chemistry C (2012) vol. 116 page: 11714-11721
-
The energy landscapes of zeolitic imidazolate frameworks (ZIFs): towards quantifying the presence of substituents on the imidazole ring
Igor A. Baburin, Stefano Leoni
J. Mater. Chem (2012) vol. 22 page: 10152-10154
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Transport properties of MoS2 nanoribbons: edge priority
E. Erdogan, I. Popov, A.N. Enyashin, G. Seifert
European Physical Journal B (2012) vol. 85 page: 33
-
Designing Electrical Contacts to MoS2 Monolayers: A Computational Study
I. Popov, G. Seifert, D. Tomanek
Physical Review Letters (2012) vol. 108 page: 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
Angewandte Chemie - International Edition (2012) vol. 51 page: 1148-1151
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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
Physica Status Solidi B-Basic Solid State Physics (2012) vol. 249 page: 335-342
-
Density-functional tight binding - an approximate density-functional theory method
G. Seifert, J.-O. Joswig
Wiley Interdisciplinary Reviews: Computational Molecular Science (2012) vol. 2 page: 456-465
-
Materials for Lithium Ion Batteries: Challenges for Numerical Simulations
S. Leoni, M. Baldoni, L. Craco, J.-O. Joswig, G. Seifert
Zeitschrift für Physikalische Chemie (2012) vol. 226 page: 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. (2012) vol. 85 page: 014110
-
Electronic-structure calculations of large cadmium chalcogenide nanoparticles
J. Frenzel, J.-O. Joswig
Status Solidi B (2012) vol. 249 page: 284-391
2011 -
Inorganic Nanotubes
J.-O. Joswig
Chemical Modelling, Applications and Theory (2011) vol. 8 page: 127-141
-
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
Angewandte Chemie International Edition (2011) vol. 50 page: 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
Journal of Physical Chemistry C (2011) vol. 115 page: 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
Journal of Chemical Physics (2011) vol. 135 page: 214701
-
A Walk on the Chemical Landscape: The role of B33 along the B1-B2 Phase Transition in RbF and NaBr
S. Leoni, S. E. Boulfelfel, I. A. Baburin
Zeitschrift für anorganische und allgemeine Chemie (2011) vol. 637 page: 864-869
-
Route to a family of robust, non-interpenetrated metal-organic frameworks with pto-like topology
Klein N., Senkovska I., Baburin I.A., Grünker R., Stoeck U., Schlichtenmayer M., Streppel B., Mueller U., Leoni S., Hirscher M., Kaskel S.
Chem. Eur. J. (2011) vol. 17 page: 13007-13016
-
Robust electronic and transport properties of graphene break nanojunctions
E. Erdogan, I. Popov, G. Seifert
Physical Review B (2011) vol. 83 page: 245417
-
Superhard sp3 carbon allotropes with odd and even ring topologies
Daniele Selli, Igor A. Baburin, Roman Martonak, and Stefano Leoni
Phys. Rev. B (Rapid communcations) (2011) vol. 84 page: 161411
-
Atomistic investigation of Li+ diffusion pathways in the olivine LiFePO4 cathode material
S.E. Boulfelfel, G. Seifert, S. Leoni
J. Mater. Chem. (2011) vol. 21 page: 16365
-
High resolution TEM study of WS2 nanotubes
M. Krause, A. Mücklich, A. Zak, G. Seifert, S. Gemming
Phys. Status Solidi B (2011) vol. 248 page: 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 (2011) vol. 126 page: 98
-
Optical Excitations in CdSe/CdS Core-Shell Nanoparticles
J. Frenzel, S. Thieme, G. Seifert, J.-O. Joswig
Journal of Physical Chemistry C (2011) vol. 115 page: 10338
-
Hydrogen storage in zeolite imidazolate frameworks. A multiscale theoretical investigation
B. Assfour, S. Leoni, S. Yurchenko, G. Seifert
International Journal of Hydrogen Energy (2011) vol. 36 page: 6005-6013
-
Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage properties
I. Baburin, B. Assfour, G. Seifert, S. Leoni
Dalton Transactions (2011) vol. 40 page: 3796-3798
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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&
Journal of Physical Chemistry C (2011) vol. 115 page: 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 (2011) vol. 29 page: 021009
-
Tribological Aspects of Carbon-Based Nanocoatings - Theory and Simulation
T. Kunze, S. Gemming, M. Posselt, G. Seifert
Zeitschrift für Physikalische Chemie (2011) vol. 225 page: 379-387
-
Engineering carbon chains from mechanically stretched graphene-based materials
E. Erdogan, I. Popov, C. G. Rocha, G. Cuniberti, S. Roche, G. Seifert
Physical Review B (2011) vol. 83 page: 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
Angewandte Chemie - International Edition (2011) vol. 50 page: 1810-1814
-
Packings of Carbon Nanotubes - New Materials for Hydrogen Storage
B. Assfour, S. Leoni, G. Seifert, I.A. Baburin
Advanced Materials (2011) vol. 23 page: 1237
-
Conformational analysis of aqueous BMP-2 using atomistic molecular dynamics simulations
A.F. Oliveira, S. Gemming, G. Seifert
Journal of Physical Chemistry B (2011) vol. 115 page: 1122-1130
-
Experimental, finite element and density-functional theory study of inorganic nanotube compression
Estelle Kalfon-Cohen, Ohad Goldbart, Roy Schreiber, Sidney R. Cohen, David Barlam, Tommy Lorenz, Jan-Ole Joswig, Gotthard Seifert
Applied Physics Letters (2011) vol. 98 page: 081908
2010 -
Metal-organic frameworks as promising candidates for future ultralow-k dielectrics
K. Zagorodniy, G. Seifert, H. Hermann
Applied Physics Letters (2010) vol. 97 page: 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 (2010) vol. 35 page: 11042-11051
-
Transition metal sulfide clusters below the cluster-platelet transition: Theory and experiment
S. Gemming, G. Seifert, M. Götz, T. Fischer, G. Ganteför
Physica Status Solidi B-Basic Solid State Physics (2010) vol. 247 page: 1069-1076
-
Stability and Electronic Properties of Bismuth Nanotubes
B. Rasche, G. Seifert, A. Enyashin
The Journal of Physical Chemistry C (2010) vol. 114 page: 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
Zeitschrift fuer Anorganische und Allgemeine Chemie (2010) vol. 636 page: 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 (2010) vol. 11 page: 847-852
-
Hydrogen Adsorption Sites in Zeolite Imidazolate Frameworks ZIF-8 and ZIF-11
B. Assfour, S. Leoni, G. Seifert
Journal of Physical Chemistry C (2010) vol. 114 page: 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
Physical Review B (2010) vol. 82 page: 014409
-
Molecular-dynamics simulations of capillary imbibition of KI melt into MoS2 nanotubes
A.N. Enyashin, G. Seifert
Chemical Physics Letters (2010) vol. 501 page: 98
-
The discovery of a very cool, very nearby brown dwarf in the Galactic plane
P. W. Lucas, C.G. Tinney, B. Burningham, S. K. Leggett, D. J. Pinfield, R. Smart, H. R.A. Jones, F. Marocco, R. J. Barber, S. N. Yurchenko, J. Tennyson, M. Ishii, M. Tamura, A. C. Day-Jones et al.
Mon. Not. R. Astron. Soc. Lett. (2010) vol. 408 page: L50-L60
-
A high accuracy computed line list for the HDO molecule
B. A. Voronin, J. Tennyson, R. N. Tolchenov, A.A. Lugovskoy, S. N. Yurchenko
Mon. Not. R. Astron. Soc. (2010) vol. 402 page: 492-496
-
A theoretical-spectroscopy, ab initio-based study of the electronic ground state of 121SbH3
S. N. Yurchenko, M. Carvajal, A. Yachmenev, W. Thiel, P. Jensen
J. Quant. Spectrosc. Rad. Transf. (2010) vol. 111 page: 2279-2290
-
Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: the importance of the large amplitude inversion mode
A. Yachmenev, S. N. Yurchenko, I. Paidarova, P. Jensen, W. Thiel, S. Sauer
J. Chem. Phys. (2010) vol. 132 page: 114305
-
Theoretical rotation-torsion spectra of HSOH
A. Yachmenev, S. N. Yurchenko, P. Jensen, O. Baum, T. F. Giesen, W. Thiel
Phys. Chem. Chem. Phys. (2010) vol. 12 page: 8387-8397
-
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) vol. 2010 page: 4233
-
Preconditioning immobilized imidazole arrays for optimal proton-transfer feasibility
W. L. Cavalcanti, D. F. Portaluppi, J.-O. Joswig
J. Chem. Phys. (2010) vol. 133 page: 104703
-
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 (2010) vol. 132 page: 11214
-
Modelling Proton Transport
J.-O. Joswig
in: "Chemical Modelling - Applications and Theory", Vol. 7 (Ed.: Michael Springborg), The Royal Society of Chemistry (2010) page: 193-211
-
Synthesis of Core-Shell Inorganic Nanotubes
R. Kreizman, A.N. Enyashin, F.L. Deepak, A. Albu-Yaron, R. Popovitz-Biro, G. Seifert, R. Tenne
Advanced Functional Materials (2010) vol. 20 page: 2459-2468
-
Adsorption of nucleotides on the rutile (110) surface
S. Gemming, A.N. Enyashin, J. Frenzel, G. Seifert
International Journal of Materials Research (2010) vol. 101 page: 758
-
Structural, Electronic, and Mechanical Properties of Single-Walled Halloysite Nanotube Models
L. Guimaraes, A.N. Enyashin, G. Seifert, H.A. Duarte
Journal of Physical Chemistry C (2010) vol. 114 page: 11358
-
Adsorption of hydrogen in covalent organic frameworks: Comparison of simulations and experiments
Bassem Assfour, Gotthard Seifert
Microporous and Mesoporous Materials (2010) vol. 133 page: 59-65
-
Structural and electronic properties of graphene nanoflakes
A. Kuc, T. Heine, G. Seifert
Physical Review B (2010) vol. 81 page: 085430
-
Helical Nanotube Structures of MoS2 with Intrinsic Twisting: An Objective Molecular Dynamics Study
D.-B. Zhang, T. Dumitrica, G. Seifert
Physical Review Letters (2010) vol. 104 page: 065502
-
Electronic transport properties through thiophenes on switchable domains
T. Kunze, S. Gemming, V. Pankoe, K. Morawetz, R. Luschtinetz, G. Seifert
Physical Review B (2010) vol. 81 page: 115401
-
Hydrogen adsorption sites and energies in 2D and 3D covalent organic frameworks
Bassem Assfour, Gotthard Seifert
Chemical Physics Letters (2010) vol. 489 page: 86-91
-
Single-wall-carbon-nanotube/single-carbon-chain molecular junctions
F. Börrnert, C. Börrnert, S. Gorantla, X. Liu, A. Bachmatiuk, J.-O. Joswig, F. R. Wagner, F. Schäffel, J. H. Warner, R. Schönfelder, B. Rellinghaus, T. Gemming, J. Thomas, M. Knupfer, B. Büchner, M. H. Rümmeli
Phys. Rev. B (2010) vol. 81 page: 085439/1-5
2009 -
Surface Effects in the Pressure-Induced Structural Transformation of a ZnO Nanorod
J. Frenzel, G. Seifert, D. Zahn
Zeitschrift für anorganische und allgemeine Chemie (2009) vol. 635 page: 1773-1776
-
Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method
R. Mitric, U. Werner, M. Wohlgemuth, G. Seifert, V. Bonacic-Koutecky
Journal of Physical Chemistry A (2009) vol. 113 page: 12700-12705
-
Rotation-vibration energy cluster formation in XH2D and XHD2 molecules (X&
S. N. Yurchenko, R. I. Ovsyannikov, W. Thiel, Per Jensen
J. Molec. Spectrosc. (2009) vol. 256 page: 119-127
-
A variationally computed T&
S. N. Yurchenko, R. J. Barber, A. Yachmenev, W. Thiel, Per Jensen, J. Tennyson
J. Phys. Chem. A (2009) vol. 113 page: 11845-11855
-
On the application of the finite difference method for calculations of rotational-vibrational energy levels
R. I. Ovsyannikov, Per Jensen, M.Yu. Tretyakov, and S. N. Yurchenko
Opt. and Spectrosc. (2009) vol. 107 page: 221-227
-
An ab initio calculation of the vibrational energies and transition moments of HSOH
S. N. Yurchenko, A. Yachmenev, W. Thiel, O. Baum, T. F. Giesen, V.V. Melnikov, P. Jensen
J. Molec. Spectrosc. (2009) vol. 257 page: 57-65
-
Co Dimers on Hexagonal Carbon Rings Proposed as Subnanometer Magnetic Storage Bits
Ruijuan Xiao, Daniel Fritsch, Michael D. Kuz'min, Klaus Koepernik, Helmut Eschrig, Manuel Richter, Knut Vietze, Gotthard Seifert
Physical Review Letters (2009) vol. 103 page: 187201
-
Hydrogen storage in 1D nanotube-like channels metal-organic frameworks: Effects of free volume and heat of adsorption on hydrogen uptake
Bassem Assfour, Gotthard Seifert
International Journal of Hydrogen Energy (2009) vol. 34 page: 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 (2009) vol. 110 page: 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 (2009) vol. 177 page: 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 (2009) vol. 21 page: 5627
-
Capillary Imbibition of PbI$_2$ Melt by Inorganic and Carbon Nanotubes
Andrey N. Enyashin, Ronen Kreizman, Gotthard Seifert
Journal of Physical Chemistry C (2009) vol. 113 page: 13664
-
Excitations
Jan-Ole Joswig
in: "Chemical Modelling - Applications and Theory", Vol. 6 (Ed.: Michael Springborg), The Royal Society of Chemistry (2009) page: 131-161
-
Computational Chemistry Workbook
Thomas Heine, Jan-Ole Joswig, Achim Gelessus
Wiley-VCH, ISBN-13: 978-3-527-32442-2 (2009)
-
Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: Application to polycyclic aromatic hydrocarbon clusters
Mathias Rapacioli, Fernand Spiegelman, Dahbia Talbi, Tzonka Mineva, Annick Goursot, Thomas Heine, Gotthard Seifert
Journal of Chemical Physics (2009) vol. 130 page: 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
Chemical Physics Letters (2009) vol. 474 page: 127
-
Adsorption of Phosphonic Acid at the TiO2 Anatase (101) and Rutile (110) Surfaces
Regina Luschtinetz, Johannes Frenzel, Theodor Milek, Gotthard Seifert
J. Phys. Chem. (2009) vol. C 113 page: 5730
-
Density-Functional Based Tight-Binding: an Approximate DFT Method
Augusto F. Oliveira, Gotthard Seifert, Thomas Heine, Helio A. Duarte
J. Braz. Chem. Soc. (2009) vol. 20, No. 7 page: 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
Physical Review (2009) vol. B 79 page: 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
Jan-Ole Joswig, Gotthard Seifert
J. Phys. Chem. B (2009) vol. 113 page: 8475
-
Stability and electronic properties of rhenium sulphide nanotubes
Andrey N. Enyashin, Igor Popov, Gotthard Seifert
Phys. Status Solidi B (2009) vol. 246 page: 114
-
Recent Proggress in the Study of Inorganic Nanotubes and Fullerene-Like Structures
R. Tenne, G. Seifert
Annu. Rev. Mater. Res. (2009) vol. 39 page: 2.1
2008 -
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 (2008) vol. 112 page: 9437
-
Electronic and transport properties of contacts between molybdenum sulfide nanowires and gold electrodes
Igor Popov, Alessandro Pecchia, Shinya Okano, Nitesh Ranjan, Aldo Di Carlo, Gotthard Seifert
Applied Physics Letters (2008) vol. 93 page: 083115
-
Atom by atom: HRTEM insights into inorganic nanotubes and fullerene-like structures
112.Maya Bar Sadan, Lothar Houben, Andrey N. Enyashin, Gotthard Seifert, Reshef Tenne
PNAS (2008) vol. 105 page: 15643
-
H2 Adsorption in Metal-Organic Frameworks: Dispersion or Electrostatic Interactions?
Agnieszka Kuc, Thomas Heine, Gotthard Seifert, Helio Duarte
Chem. Eur. J. (2008) vol. 14 page: 6597
-
Fullerene-like Mo(W)1-xRexS2 Nanoparticles
Francis Leonard Deepal, Ronit Popovitz-Biro, Yishay Feldman, Hagai Cohen, Andrey Enyashin, Gotthard Seifert, Reshef Tenne
Chem. Asian J. (2008) vol. 3 page: 1568
-
Toward Atomic-Scale Bright-Field Electron Tomography for the Study of Fullerene-like Nanostructures
Maya Bar Sadan, Lothar Houben, Sharon G. Wolf, Andrey Enyashin, Gotthrad Seifert, Reshef Tenne, Knut Urban
Nano Letters (2008) vol. 8 page: 891
-
On the natur of the interaction between H2 and Metal-Organic Frameworks
Agnieszka Kuc, Thomas Heine, Gotthard Seifert, Helio Duarte
Theoretical Chemistry Accounts (2008) vol. 120 page: 543
-
Ab-initio calculation of exchange interactions in YMnO3
P. Novak, I. Chaplygin, G. Seifert, S. Gemming, R. Laskowski
Computational Materials Science (2008) vol. 44 page: 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 (2008) vol. 10 page: 103014
-
The influence of C2 dimers on the stability of Ti_mC_n metcar clusters
Jan-Ole Joswig, Michael Springborg
J. Chem. Phys. (2008) vol. 129 page: 134311
-
The physics of explosive chemistry
G. Seifert
Nature Physics (2008) vol. 4 page: 12-13
-
Inorganic Nanotubes and Fullerene-Like Structures (IF)
R. Tenne, M. Remskar, A. Enyashin, G. Seifert
Topics Appl. Physics (2008) vol. 111 page: 631-671
-
Adsorption of phosphonic and ethylphosphonic acid on aluminum oxide surfaces
Regina Luschtinetz, Augusto F. Oliveira, Johannes Frenzel, Jan-Ole Joswig, Gotthard Seifert, Helio A. Duarte
Surface Science (2008) vol. 602 page: 1347
-
Theoretical studies of structural, energetic, and electronic properties of clusters
Michael Springborg, Yi Dong, Valeri G. Grigoryan, Violina Tevekeliyska, Denitsa Alamanova, Elisaveta Kasabova, Sudip Roy, Jan-Ole Joswig, Abu M. Asaduzzaman
Z. Phys. Chem. (2008) vol. 222 page: 387
-
Photo-absorption in sodium clusters on the basis of time-dependent density-functional theory
Jan-Ole Joswig, Lasse O. Tunturivuori, Risto M. Nieminen
J. Chem. Phys. (2008) vol. 128 page: 014707
-
Potential energy surface of HDO up to 25000 cm-1
S. N. Yurchenko, B. A. Voronin, R. N. Tolchenov, N. Doss, O. V. Naumenko, W. Thiel, J. Tennyson
J. Chem. Phys. (2008) vol. 128 page: 044312
-
Ab initio potential energy surface, electric dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of 14NH+3
S. N. Yurchenko, M. Carvajal, W. Thiel, P. Jensen
Chem. Phys. (2008) vol. 346 page: 146-159
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Vibrational energies of PH3 calculated variationally at the complete basis set limit
R. I. Ovsyannikov, W. Thiel, S. N. Yurchenko, M. Carvajal, Per Jensen
J. Chem. Phys. (2008) vol. 129 page: 044309
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PH3 revisited: Theoretical transition moments for the vibrational transitions below 7000 cm-1
R. I. Ovsyannikov, W. Thiel, S. N. Yurchenko, M. Carvajal, and P. Jensen
J. Molec. Spectrosc. (2008) vol. 252 page: 121-128
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Theoretical rotation-torsion energies of HSOH
R. I. Ovsyannikov, V.V. Melnikov, W. Thiel, Per Jensen, O. Baum, T. F. Giesen, S. N. Yurchenko
J. Chem. Phys (2008) vol. 129 page: 154314
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The rotational spectrum of H32SOH and H34SOH above 1 THz
O. Baum, M. Koerber, O. Ricken, G. Winnewisser, S. N. Yurchenko, S. Schlemmer, K. M. T. Yamada, T. F. Giesen
J. Chem. Phys. (2008) vol. 129 page: 224312
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Atomic-Scale Structure of Mo6S6 Nanowires
Jakob Kibsgaard, Anders Tuxen, Martin Levisen, Erik Lgsgaard, Sibylle Gemming, Gotthard Seifert, Jeppe V. Lauritsen, Flemming Besenbacher
Nano Letters (2008) vol. 8 page: 3928
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Electromechanical Switch Based on Mo6S6 Nanowires
Igor Popov, Sibylle Gemming, Shinya Okano, Nitesh Ranjan, Gotthard Seifert
Nano Letters (2008) vol. 8 page: 4093
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Nanolubrication: How Do MoS2-Based Nanostructures Lubricate?
Milen Stefanov, Andrey N. Enyashin, Thomas Heine, and Gotthard Seifert
J. Phys. Chem. C (2008) vol. 112 page: 17764
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Torsional Stick-Slip Behavior in WS2 Nanotubes
K.S. Nagapriya, Ohad Goldbart, Ifat Kaplan-Ashiri, Gotthard Seifert, Reshef Tenne, Ernesto Joselevich
Physical Review Letters (2008) vol. 101 page: 195501
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New Insights into the Mechanism of Enzymatic Clorination of Tryptophan
Silvana Flecks, Eugenio P. Patallo, Xiaofeng Zhu, Aliz J. Ernyei, Gotthard Seifert, Alexander Schneider, Changjiang Dong, James H. Naismith, Karl-Heinz van Pée
Angew. Chem.Int. Ed. (2008) vol. 47 page: 1
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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 (2008) vol. 113 page: 415
2007 -
Modelling ferroic functional elements
S. Gemming, R. Luschtinetz, W. Alsheimer, G. Seifert, Ch. Loppacher, L.M. Eng
J. Computer-Aided Mater Des (2007) vol. 14 page: 211-218
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Self-assembly of Mo6S8 clusters on the Au(111) surface
I. Popov, T. Kunze, S. Gemming, and G. Seifert
Eur. Phys. J. D (2007) vol. 45 page: 439-446
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Structural, electronic and optical properties of cadmium sulfide nanoparticles
Johannes Frenzel
PhD Thesis (2007) vol. - page: -
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Nanosized allotropes of molybdenum disulfide
A. Enyashin, S. Gemming, G. Seifert
Eur. Phys. J. Special Topics (2007) vol. 149 page: 103-125
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Titanium oxide fullerenes:electronic structure and basic trends in their stability
Andrey N. Enyashin, Gotthard Seifert
Phys. Chem. Chem. Phys. (2007) vol. 9 page: 5772-5775
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Unique Structural and Transport Properties of Molybdenum Chalcohalide Nanowires
Igor Popov, Teng Yang, Savas Berber, Gotthard Seifert, David Tomanek
Physical Review Letters (2007) vol. 99 page: 085503
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Formation, Structure, and Polymorphism of Novel Lowest-Dimensional AgI Nanoaggregates by Encapsulation in Carbon Nanotubes
Matteo Baldoni, Stefano Leoni, Antonio Sgamellotti, Gotthard Seifert, Francesco Mercuri
Small (2007) vol. 3 page: 1730-1734
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Imogolite Nanotubes: Stability, Electronic, and Mechanical Properties
Luciana Guimaraes, Andrey N. Enyashin, Johannes Frenzel, Thomas Heine, Helio A. Duarte, Gotthard Seifert
ASC NANO (2007) vol. 1 page: 362-368
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Size-, morphological- and thermally induced phase transformations in boron-nitrogen nanowires
V.V. Ivanovskaya, A. Zobelli, G. Seifert, A.L. Ivanovskii
JETP Lett. (2007) vol. 85 page: 626-631
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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. (2007) vol. 8 page: 434
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Curvature effects of nitrogen on graphitic sheets: Structures and energetics
Jestin Mandumpal, Sibylle Gemming, Gotthard Seifert
Chemical Physics Letters (2007) vol. 447 page: 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 (2007) vol. 149 page: 145-171
-
Size-dependent structural and electronic properties of Ti_n clusters (n<100)
Jan-Ole Joswig, Michael Springborg
J. Phys.: Condens. Matter (2007) vol. 19 page: 106207
-
Structure and stability of molybdenum sulfide fullerenes
Enyashin A.N., Gemming S., Bar-Sadan M., Popovitz-Biro R., Hong S.Y., Prior Y., Tenne R., Seifert G.
Angew. Chem. Int. Ed. (2007) vol. 46 page: 623
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Metal-Organic Frameworks: Structural, Energetic, Electronic, and Mechanical Properties
A. Kuc, A. Enyashin, G. Seifert
Journal Physical Chemistry B (2007) vol. 111 (28) page: 8179 - 8186
-
Optical Excitations in Cadmium Sulfide Nanoparticle
Johannes Frenzel, Jan-Ole Joswig, Gotthard Seifert
Journal Physical Chemistry C (2007) vol. 111 page: 10761 - 10770
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Microscopic Investigation of Shear in Multiwalled Nanotube Deformation
Ifat Kaplan-Ashiri, Sidney R. Cohen, Nathan Apter, Yuekui Wang, Gotthatd Seifert, H. Daniel Wagner, Reshef Tenne
Journal Physical Chemistry C (2007) vol. 111 (24) page: 8432 - 8436
-
DNA-wrapped carbon nanotubes
A.N. Enyashin, S. Gemming, G. Seifert
Nanotechnology (2007) vol. 18 page: 245702
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Structural and Electronic Properties of Mo6S8 Clusters Deposited on a Au(111) Surface
Igor Popov, Sibylle Gemming, Gotthard Seifert
Physical Review B (2007) vol. 75 page: 245436
-
Properties of the phosphonic-acid molecule and the proton transfer in the phosphonic-acid dimer
Jan-Ole Joswig, Sandrine Hazebroucq, Gotthard Seifert
Journal of Molecular Structure: THEOCHEM (2007) vol. 816 page: 119 - 123
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Treatment of Collinear and Noncollinear Electron Spin within an Approximate Density Functional Based Method
Christof Köhler, Thomas Frauenheim, Ben Hourahine, Gotthard Seifert, Michael Sternberg
Journal of Physical Chemistry (2007) vol. 111 (26) page: 5622 - 5629
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Tight-Binding Density Functional Theory: Approximate Kohn-Sham DFT Scheme
G. Seifert
Journal of Physical Chemistry (2007) vol. A 111 (26) page: 5609 - 5613
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Microstructure and low-temperature hydrogen storage capacity of ball-milled graphite
Melanie Hentsche, Helmut Hermann, Dirk Lindackers, Gotthard Seifert
International Journal of Hydrogen Energy (2007) vol. 32 page: 1530 -1536
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Car-Parrinello treatment for an approximate density-functional theory method
Mathias Rapacioli, Robert Barthel, Thomas Heine, Gotthard Seifert
The Journal of Chemical Physics (2007) vol. 126 page: 124103-1 - 124103-7
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3d metal nanowires and clusters inside carbon nanotubes: Structural, electronic, and magnetic properties
Viktoria V. Ivanovskaya, Christof Köhler, Gotthard Seifert
Physical Review (2007) vol. B 75 page: 075410-1 - 075410-7
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Hydrogen Sieving and Storage in Fullerene Intercalated Graphite
Agnieszka Kuc, Lyuben Zhechkov, Serguei Patchkovskii, Gotthard Seifert, Thomas Heine
Nano Letters (2007) vol. 7, No. 1 page: 1 - 5
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Catalysts on the edge - Nanoplatelets of molybdenum sulphide have catalytically active sites along their edges that are promising for desulphurizing fuels
Sibylle Gemming, Gotthard Seifert
nature nanotechnology (2007) vol. 2 page: 21 - 22
-
New potential energy surfaces for the and states of CH2+
P. R. Bunker, W. P. Kraemer, S. N. Yurchenko, W. Thiel, C. F. Neese, J. L. Gottfried, Per Jensen
Molec. Phys. (2007) vol. 105 page: 1369-1376
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Theoretical ROVibrational Energies (TROVE): A robust numerical approach to the calculation of ro-vibrational energies for polyatomic molecules
S. N. Yurchenko, W. Thiel, P. Jensen
J. Molec. Spectrosc. (2007) vol. 126-140 page: 245
2006 -
Structure and stability of molybdenum sulfide fullerenes
Bar-Sadan M., Enyashin A.N., Gemming S., Popovitz-Biro R., Hong S.Y., Prior Y., Tenne R., Seifert G.
J. Phys. Chem. B (2006) vol. 110 page: 25399
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Stability and electronic properties of single-walled gamma-AlO(OH) nanotubes
Enyashin A.N., Ivanovskii A.L., Seifert G.
Mendeleev Communications (2006) vol. 16 page: 292
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C28 fullerites - Structure, electronic properties and intercalates
A. N. Enyashin, S. Gemming, T. Heine, G. Seifert, L. Zhechkov
Phys. Chem. Chem. Phys. (2006) vol. 8 page: 3320-3325
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Structure, stability and electronic properties of the composite Mo1-xNbxS2 nanotubes
V. V. Ivanovskaya, T. Heine, S. Gemming, G. Seifert
phys. stat. sol. (b) (2006) vol. 243 page: 1757-1764
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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) (2006) vol. 762 page: 9-15
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Structural model of arsenic (III) adsorbed on gibbsite based on DFT calculations
A. F. Oliveira, A. C. Q. Ladeira, V. S. T. Ciminelli, T. Heine, H. A. Duarte
J. Mol. Struc. (THEOCHEM) (2006) vol. 762 page: 17-23
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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 (2006) vol. 103 page: 523-528
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Physisorption of N2 on graphene platelets: An ab initio study.
L. Zhechkov, T. Heine, G. Seifert
Int. J. Quantum Chem. (2006) vol. 106 page: 1375-1382
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Orbital hardness tensors from Hydrogen through Xenon fromKohn-Sham perturbed orbitals
T. Mineva, T. Heine
Int. J. Quantum Chem. (2006) vol. 106 page: 1396-1405
2005 -
Structure, stability and electronic properties of TiO2 nanostructures
A.N. Enyashin, G. Seifert
Physica Status Solidi (b) (2005) vol. 242 page: 1361-1370
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Molecular Dynamics simulations of H2O with sites of CuI-FAU and CuII-FAU
D. Berthomieu, S. Krishnamurty, T. Heine, A. Goursot
in: 'Studies of Surface Science and Catalysis' J. Cejka, N. Zilkova, and P. Nachtigall Eds.,Elsevier B. V (2005) vol. 158 page: 655-662
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Description of Electron Delocalization via the Analysis of Molecular Fields
G. Merino, A. Vela, T. Heine
Chemical Reviews (2005) vol. 105 page: 3812-3841
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The magnetic shielding function of molecules and pi electron delocalization
T. Heine, C. Corminboeuf, G. Seifert
Chemical Reviews (2005) vol. 105 page: 3889-3910
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DFTxTB - a unified quantum-mechanical hybrid method
H. A. Duarte, T. Heine, G. Seifert
Theor. Chem. Acc. (2005) vol. 114 page: 68-75
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Density-functional-based molecular-dynamics simulations of molten salts
Sandrine Hazebroucq, Grard S. Picard, Carlo Adamo, Thomas Heine, Sibylle Gemming, Gotthard Seifert
Journal of Chemical Physics (2005) vol. 123 page: 134510
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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. (2005) vol. 18 page: 3585 - 3596
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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. (2005) vol. 1 page: 841-847
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13C NMR pattern of Sc3N@C68 -structural assignment of the first fullerene with adjacent pentagons.
U. R. Reveles, T. Heine, A. M. Köster
J. Phys. Chem. A (2005) vol. 109 page: 7068-7072
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Hyperdiamond and hyperlonsdaleit : Possible crystalline phases offullerene C28.
G. Seifert, A. N. Enyashin, T. Heine
Phys. Rev. B (2005) vol. 72 page: 12102
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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 (2005) vol. 102 page: 10439 10444
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Planar Tetracoordinate Carbons in Cyclic Hydrocarbons
N. Perez, T. Heine, R. Barthel, G. Seifert, A. Vela, M. A. Mendez-Rojas, G. Merino
Organic Letters (2005) vol. 7 page: 1509-1512
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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 (2005) vol. 475-579 page: 4097-4102
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Molecular Dynamics Study of the Mechanical and Electronic Properties of Carbon Nanotubes
V. V. Ivanovskaya, N. Ranjan, T. Heine, G. Merino, G. Seifert
Small (2005) vol. 1 page: 399-402
-
The proton nuclear magnetic shielding tensors in biphenyl: Experiment and theory
F. Schönborn, H. Schmitt, H. Zimmermann, U. Haeberlen, C. Corminboeuf, G. Großmann, T. Heine
Journal of Magnetic Resonance (2005) vol. 175 page: 52-64
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Structural and electronic Properties of Bulk Gibbsite and Gibbsite Surfaces
J. Frenzel, A. O. Oliveira, H. A. Duarte, T. Heine, G. Seifert
ZAAC (2005) vol. 631 (6-7) page: 1267
2004 -
Electronic, Structural, and Thermal Properties of a Nanocable Consisting of Carbon and BN Nanotubes
A.N. Enyashin, G. Seifert, A.L. Ivanovskii
JETP Letters (2004) vol. 80 page: 608-611
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Design of Molecules Containing a Planar Tetracoordinate [C(C4)] Skeleton
G. Merino, M. A. Mendez-Rojas, H. L. Beltran, C. Corminboeuf, T. Heine, A. Vela
J. Am. Chem. Soc. (2004) vol. 126 page: 16160-16169
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D5h C50 fullerene: A building block for oligomers and solids?
L. Zhechkov, T. Heine, G. Seifert
J. Phys. Chem. A (2004) vol. 108 page: 11733-11739
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The Induced Magnetic Field in Cyclic Molecules
G. Merino, T. Heine, G. Seifert
Chemistry Eur. J. (2004) vol. 10 page: 4367-4371
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13C NMR fingerprint characterises time-averaged structure of Sc3N@C80 endohedral fullerene
T. Heine, K. Vietze, G. Seifert
Magn. Res. Chem. (2004) vol. 42 page: 199-201
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Hydrogen storage by physisorption on nanostructured graphite platelets
T. Heine, L. Zhechkov, G. Seifert
Phys. Chem. Chem. Phys. (2004) vol. 6 page: 980-984
-
Aromaticity of four-membered-ring 6 pi-electron systems: N2S2 and Li2C4H4
Y. Jung, T. Heine, P. v. R. Schleyer, M. Head-Gordon
J. Am. Chem. Soc. (2004) vol. 126 page: 3132-3138
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Antiaromaticity in Bare Deltahedral Silicon Clusters Satisfying Wade's and Hirsch's Rules: An Apparent Correlation of Antiaromaticity with High Symmetry
B. King, C. Corminboeuf, T. Heine, P. v. R. Schleyer
J. Am. Chem. Soc. (2004) vol. 126 page: 430-431
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Mechanical behavior of individual WS2 nanotubes
I. Kaplan-Ashiria, S.R. Cohena, K. Gartsmana, R. Rosentsveiga, G. Seifert, R. Tenne
Journal of Materials Research (2004) vol. 19(02) page: 454-459
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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. (2004) vol. 6 page: 273-276
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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 (2004) vol. 108 page: 143-147
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The Smallest Fullerence C20: From Monomer to Oligomers and Solid States
Z. Chen, T. Heine, H. Jiao, W. Thiel, P. v. R. Schleyer
Chemistry Eur. J. (2004) vol. 10 page: 963-970
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Electronic Structure of Ga-84 Cluster Compounds
J. Frenzel, S. Gemming, G. Seifert
Phys. Rev. B (2004) vol. 70 (23) page: 235404
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Efficient computation of density-functional orbitally resolved reactivity indices
T. Heine, T. Mineva
J. Phys. Chem. A (2004) vol. 108 page: 11086-11091
2003 -
Molekulare Bewegung
G. Fischer, S. Gemming, T. Heine, G. Seifert, K. Vietze
Wiss. Z. Techn. Univers. Dresden (2003) vol. 52 page: 11
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Do All-Metal Antiaromatic Clusters Exist?
Z. Chen, C. Corminboeuf, T. Heine, J. Bohman, P. v. R. Schleyer
J. Am. Chem. Soc. (2003) vol. 125 page: 13930-13931
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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 (2003) vol. 107 page: 6470
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Influence of Dynamics on the Structure and NMR Chemical Shift of a Zeolite Precursor
S. Krishnamurty, T. Heine, A. Goursot
J. Phys. Chem. B (2003) vol. 107 page: 5728
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The Change of Aromaticity along a Diels-Alder Reaction Path
C. Corminboeuf, T. Heine, J. Weber
Org. Lett. (2003) vol. 5 page: 1127
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Nuclear magnetic resonance chemical shifts and paramagnetic field modifications in La2CuO4
S. Renold, T. Heine, J. Weber, P. F. Meier
Phys. Rev. B (2003) vol. 67 page: 024501
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Sigma Antiaromaticity in Cyclobutane, Cubane, andOther Molecules with Saturated Four-Memebered Rings
D. Moran, M. Manoharan, T. Heine, P. v. R. Schleyer
Org. Lett. (2003) vol. 5 page: 23
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Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals
C. Corminboeuf, T. Heine, J. Weber
Phys. Chem. Chem. Phys (2003) vol. 5 page: 246
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Optical properties of Cadmium Sulfide clusters
J.O. Joswig, G. Seifert, Th. Niehaus, M. Springborg
J. Phys. Chem. (2003) vol. B 107 page: 2897
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The Properties of Boron-Carbide Nanotubes
O. Ponomarenko, M.W. Radny, P.V. Smith, G. Seifert
Phys.. Rev. (2003) vol. B 67 page: 125401
2002 -
Ab intio many calculations of static dipole polarizabilities of linear carbon chains and chainlike boron clusters
A. Abdurahman, A. Shukla, G. Seifert
Physical Review (2002) vol. B 66 page: 155423
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SiO2 Coated Carbon Nanotubes: theory and experiment
T. Seeger, Th. Köhler, Th. Frauenheim, N. Grobert, M. Terrones, G. Seifert, M. Rühle
Z. Metallkd. (2002) vol. 93 page: 455
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Calculation of Excitation of Organic Chromophores: A Critical Evaluation
J. Fabian, L.A. Diaz, G. Seifert, T. Niehaus
J. of Mol. Struc. - THEOCHEM (2002) vol. 594 page: 40
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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. (2002) vol. 4 page: 2095
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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. (2002) vol. C 14 page: 3015
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On the Stability of Metal Chalcogenide Nanotubes
G. Seifert, Th. Köhler, R. Tenne
J. Phys. Chem. B (2002) vol. B 106 page: 2497
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Theoretical tools for transport in molecular nanostructures
A. di Carlo, M. Gheorghe, P. Lugli, M. Sternberg, G. Seifert, Th. Frauenhein
Physica B (2002) vol. 314 page: 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. (2002) vol. 116 page: 3576
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Nanotube Composites: Novel SiO2 Coated Carbon Nanotubes
T. Seeger, Th. Köhler, Th. Frauenheim, N. Grobert, M. Rühle, M. Terrones, G. Seifert
Chem. Comm. (2002) vol. 34
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TU Dresden
FakultätChemie und Lebensmittelchemie
Professur für Theoretische Chemie
Bergstraße 66c
01062 Dresden
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