Arbeitsgruppe für Theoretische Chemie

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
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
Chemical and Electronic Repair Mechanism of Defects in MoS2 Monolayers
A. Förster, S. Gemming, G. Seifert, D. Tomanek
ACS Nano (2017)
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
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
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
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
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&
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
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
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
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
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
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
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}
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
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
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
Chemical Modelling
M. Springborg, J.-O. Joswig (Eds.)
The Royal Society of Chemistry (2016) vol. 13
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
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
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
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
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
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
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
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
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
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
Towards an optimal contact metal for CNTFETs
A. Fediai, D. A. Ryndyk, G. Seifert, S. Mothes, M. Claus, M. Schröter, G. Cuniberti
Nanoscale (2016)
On the group-theoretical approach to the study of interpenetrating nets
Igor A. Baburin
Acta Crystallographica, Section A - Foundations and Advances (2016) vol. 72 page: 366-375
A zeolitic imidazolate framework with conformational variety: conformational polymorphs versus frameworks with static conformational disorder
S. Springer, I. A. Baburin, T. Heinemeyer, J. G. Schiffmann, L. van Wüllen, S. Leoni and M. Wiebcke
CrystEngComm (2016) vol. 18 page: 2477-2489
In-situ quasi-instantaneous electron beam driven catalyst-free formation of crystalline Al₅BO₉ nanowires
I. G. Gonzalez-Martinez, T. Gemming, R. Mendes, A. Bachmatiuk, V. Bezugly, J. Kunstmann, J. Eckert, G. Cuniberti, M. H. Rümmeli
Scientific Reports (2016) vol. 6 page: 22524
Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with M_i=V,...,Cu)
Sebastian Schwalbe, Kai Trepte, Gotthard Seifert, Jens Kortus
Phys. Chem. Chem. Phys. (2016) vol. 18 page: 8075-8080
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
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
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
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
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
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
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
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
Zukunftsziel atomare Elektronik - Möglichkeiten durch die Miniaturisierung der elektronischen Welt
M. Ruck, G. Seifert
labor&more (2015) vol. 7 page: 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 (2015) vol. 51 page: 15280-15283
Graphene-based technologies for energy applications, challenges and perspectives
E. Quesnel, G. Seifert et al.
2D Materials (2015) vol. 2 page: 030204
On the Theory of Charge Transfer Energies at Donor-Acceptor Interfaces in Solar Cells
R. Warmbier, G. Seifert, R. Scholz, A. Quandt
Third Southern African Solar Energy Conference (SASEC2015) (2015)
Theoretical investigation of an in situ k-restore process for damaged ultra-low-k materials based on plasma enhanced fragmentation
Anja Förster, Christian Wagner, Sibylle Gemming, Jörg Schuster
J. Vac. Sci. Technol. B (2015) vol. 33 page: 052203
Effect of Surface Properties on the Microstructure, Thermal, and Colloidal Stability of VB2 Nanoparticles
B. Terlan, A. A. Levin, F. Börrnert, F. Simon, M. Oschatz, M. Schmidt, R. Cardoso-Gil, T. Lorenz, I. A. Baburin, J.-O. Joswig, A. Eychmüller
Chemistry of Materials (2015) vol. 27 page: 51065115
Electronic and magnetic properties of DUT-8(Ni)
Kai Trepte, Sebastian Schwalbe, Gotthard Seifert
PCCP (2015) vol. 17 page: 17122-17129
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
Enhanced proton-transfer activity in imidazole@MIL-53(Al) systems revealed by molecular-dynamics simulations
E. Eisbein, J.-O. Joswig, G. Seifert
Microporous and Mesoporous Materials (2015)
Influence of surface charge on the transport characteristics of nanowire-field effect transistors in liquid environments
D. Nozaki, J. Kunstmann, F. Zörgiebel, G. Cuniberti
Applied Physics Letters (2015) vol. 106 page: 203104
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
Molecular simulation on carbon dioxide fixation routes towards synthesis of precursors for innovative urethanes
V.C. Beber, L.T. Caleiro, K.R. de Aguiar, J.-O. Joswig, U.P. Rodrigues Filho, P.-L.M. Noeske, K. Rischka, W.L. Cavalcanti
Applied Adhesion Science 2015 (2015)
From zeolite nets to sp³ carbon allotropes: a topology-based multiscale theoretical study
I. A. Baburin, D. M. Proserpio, V. A. Saleev and A. V. Shipilova
Phys. Chem. Chem. Phys. (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
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
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
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
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
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
Chemical Modelling
M. Springborg, J.-O. Joswig
The Royal Society of Chemistry (2014) vol. 11
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
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
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
Impact of functionalization patterns on the performance of CNTFETs
M. Claus, D. Teich, S. Mothes, G. Seifert, M. Schr�ter
IWCE 2014 (2014)
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
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
Stretching and breaking of monolayer MoS₂ - an atomistic simulation
T. Lorenz, J.-O. Joswig, G. Seifert
2D Materials (2014) vol. 1 page: 011007
Dielectric Properties of Selected Metal-Organic Frameworks
R. Warmbier, A. Quandt, G. Seifert
Journal of Physical Chemistry C (2014) vol. 118 page: 11799-11805
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
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
Photoexcitation in Dimers of Coumarin and 6-Alkylcoumarins
J.-O. Joswig, T. Lorenz, G. Seifert
Zeitschrift f�r Physikalische Chemie (2014) vol. 228 page: 243-251
Strain-Induced Pseudomagnetic Fields in Twisted Graphene Nanoribbons
D.-B. Zhang, G. Seifert, K. Chang
Physical Review Letters (2014) vol. 112 page: 096805
Density functional tight binding
M. Elstner, G. Seifert
Philosophical Transactions A (2014) vol. 372
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
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
The Virtues of Magnetism
J.-O. Joswig, T. Lorenz, G. Seifert
ACS Nano (2013) vol. 7 page: 10449-10451
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
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
Chemical Modelling - Applications and Theory
M. Springborg, J.-O. Joswig (Editors)
Royal Society of Chemistry (2013) vol. 10
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. J�geler-Hoheisel, C. K�rner, K. Leo, M. Rapacioli
Journal of Physics: Condensed Matters (2013) vol. 25 page: 473201
Theoretical studies on the structural and electronic properties of &
R. Luschtinetz, G. Seifert
Computational and Theoretical Chemistry (2013) vol. 1023 page: 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 (2013) vol. 25 page: 435302
Experimental and theoretical investigations of the ligand structure of water-soluble CdTe nanocrystals
S. Leubner, S. Hatami, N. Esendemir, T. Lorenz, J.-O. Joswig, V. Lesnyak, S. Recknagel, N. Gaponik, U. Resch-Genger, A. Eychm�ller
Dalton Transactions (2013) vol. 42 page: 12733-12740
Gate effects in a hexagonal zinc-imidazolate-4-amide-5-imidate framework with flexible methoxy substituents and CO₂ selectivity
S. S. Mondal, A. Bhunia, I. A. Baburin, C. Jäger, A. Kelling, U. Schilde, G. Seifert, C. Janiak and H.-J. Holdt
ChemComm (2013) vol. 49 page: 7599-7601
Zr- and Hf-based Metal-Organic Frameworks: Tracking down the polymorphism
V. Bon, I. Senkovska, I. A. Baburin, S. Kaskel
Crystal Growth and Design (2013) vol. 13 page: 1231
A rare alb-4,8-Cmce metal-coordination network based on tetrazolate and phosphonate functionalized 1,3,5,7-tetraphenyladamantane
I. Boldog, K. V. Domasevitch, I. A. Baburin, H. Ott, B. Gil-Hernandez, J. Sanchiz, C. Janiak
CrystEngComm (2013) vol. 15 page: 1235
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
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
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
Novel metastable metallic and semiconducting germaniums
D. Selli, I.A. Baburin, R. Martonak, S. Leoni
Scientific Reports (2013) vol. 3
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
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
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
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
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
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
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 Li_xMoS₂ 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
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
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
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
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
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 f�r 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 f�r 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
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 f�r 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. G�tz, G. Gantef�r
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
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
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
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
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
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
Electromechanical Switch Based on Mo6S6 Nanowires
Igor Popov, Sibylle Gemming, Shinya Okano, Nitesh Ranjan, Gotthard Seifert
Nano Letters (2008) vol. 8 page: 4093
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
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
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
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
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
Structural, electronic and optical properties of cadmium sulfide nanoparticles
Johannes Frenzel
PhD Thesis (2007) vol. - page: -
Nanosized allotropes of molybdenum disulfide
A. Enyashin, S. Gemming, G. Seifert
Eur. Phys. J. Special Topics (2007) vol. 149 page: 103-125
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
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
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
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
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
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
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
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
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
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
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
Tight-Binding Density Functional Theory: Approximate Kohn-Sham DFT Scheme
G. Seifert
Journal of Physical Chemistry (2007) vol. A 111 (26) page: 5609 - 5613
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
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
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
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
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
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
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
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
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) (2006) vol. 243 page: 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) (2006) vol. 762 page: 9-15
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
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
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
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
Molecular Dynamics simulations of H2O with sites of Cu^I-FAU and Cu^II-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
Description of Electron Delocalization via the Analysis of Molecular Fields
G. Merino, A. Vela, T. Heine
Chemical Reviews (2005) vol. 105 page: 3812-3841
The magnetic shielding function of molecules and pi electron delocalization
T. Heine, C. Corminboeuf, G. Seifert
Chemical Reviews (2005) vol. 105 page: 3889-3910
DFTxTB - a unified quantum-mechanical hybrid method
H. A. Duarte, T. Heine, G. Seifert
Theor. Chem. Acc. (2005) vol. 114 page: 68-75
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
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
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
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
Hyperdiamond and hyperlonsdaleit : Possible crystalline phases offullerene C₂₈.
G. Seifert, A. N. Enyashin, T. Heine
Phys. Rev. B (2005) vol. 72 page: 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 (2005) vol. 102 page: 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 (2005) vol. 7 page: 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 (2005) vol. 475-579 page: 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 (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
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
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
D_5h 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
The Induced Magnetic Field in Cyclic Molecules
G. Merino, T. Heine, G. Seifert
Chemistry Eur. J. (2004) vol. 10 page: 4367-4371
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
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
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
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
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
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
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
Electronic Structure of Ga-84 Cluster Compounds
J. Frenzel, S. Gemming, G. Seifert
Phys. Rev. B (2004) vol. 70 (23) page: 235404
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
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
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
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
The Change of Aromaticity along a Diels-Alder Reaction Path
C. Corminboeuf, T. Heine, J. Weber
Org. Lett. (2003) vol. 5 page: 1127
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
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
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
Optical properties of Cadmium Sulfide clusters
J.O. Joswig, G. Seifert, Th. Niehaus, M. Springborg
J. Phys. Chem. (2003) vol. B 107 page: 2897
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
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
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
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
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
On the Stability of Metal Chalcogenide Nanotubes
G. Seifert, Th. Köhler, R. Tenne
J. Phys. Chem. B (2002) vol. B 106 page: 2497
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
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
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01062 Dresden

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