Arbeitsgruppe für Theoretische Chemie

Unveiling Electronic Properties in Metal-Phthalocyanine-based Pyrazine-linked Conjugated Two-Dimensional Covalent Organic Frameworks
M. Wang, M. Ballabio, M. Wang, H.-H. Lin, B. P. Biswal, X. Han, S. Paasch, E. Brunner, P. Liu, M. Chen, M. Bonn, T. Heine, S. Zhou, E. Canovas, R. Dong, X. Feng
J. Am. Chem. Soc. (2019) Online available
On-water surface synthesis of crystalline, few-layer two-dimensional polymers assisted by surfactant monolayers
K. Liu, H. Qi, R. Dong, R. Shivhare, M. Addicoat, T. Zhang, H. Sahabudeen, T. Heine, S. Mannsfeld, U. Kaiser, Z. Zheng, X. Feng
Nat. Chem. (2019) Online available
Crystal size versus paddle wheel deformability: selective gated adsorption transitions of the switchable metal-organic frameworks DUT-8 (Co) and DUT-8 (Ni)
S. Ehrling, I. Senkovska, V. Bon, J. D. Evans, P. Petkov, Y. Krupskaya, V. Kataev, T. Wulf, A. Krylov, A. Vtyurin, S. Krylova, S. Adichtchev, E. Slyusareva, M. S. Weiss, B. Büchner, T. Heine, S. Kaskel
J. Mater. Chem. A 7 (2019) 21459-21475
On the Chemistry and Diffusion of Hydrogen in the Interstitial Space of Layered Crystals h-BN, MoS₂, and Graphite
Y. An, A. Kuc, P. Petkov, M. Lozada-Hidalgo, T. Heine
Small (2019) Online available
Fluxional Boron Clusters: From Theory to Reality
S. Pan, J. Barroso, S. Jalife, T. Heine, K. R. Asmis, G. Merino
Acc. Chem. Res. 52 (2019) 2732-2744
High Precision Size Recognition and Separation in Synthetic 1D Nanochannels
D. Jiang, P. Wang, Q. Jiang, X. Chen, M. Addicoat, N. Huang, S. Dalapati, T. Heine, F. Huo
Angew. Chem. Intl. Ed. (2019) Online available
A semiconducting layered metal-organic framework magnet
C. Yang, R. Dong, M. Wang, P. St. Petkov, Z. Zhang, M. Wang, P. Han, M. Ballabio, S. A. Bräuninger, Z. Liao, J. Zhang, F. Schwotzer, E. Zschech, H.-H. Klauss, E. Cánovas, St. Kaskel, M. Bonn, S. Zhou, T. Heine, X. Feng
Nat. Comm. 10 (2019) 3260
Engineering crystalline quasi-two-dimensional polyaniline thin film with enhanced electrical and chemiresistive sensing performances
T. Zhang, H. Qi, Z. Liao, Y. D. Horev, L. A. Panes-Ruiz, P. St. Petkov, Z. Zhang, R. Shivhare, P. Zhang, K. Liu, V. Bezugly, S. Liu, Z. Zheng, S. Mannsfeld, T. Heine, G. Cuniberti, H. Haick, E. Zschech, U. Kaiser, R. Dong, X. Feng
Nat. Comm. 10 (2019) 4225
Bridging the green gap: MOF hetero-multilayers assembled from porphyrinic linkers identified using computational screening
C. Wöll, R. Haldar, K. Batra, S. M. Marschner, A. B. Kuc, S. Zahn, R. A. Fischer S. Bräse, T. Heine
Chemistry Eur. J. 25 (2019) 7847-7851
Two-dimensional Kagome Lattices Made of Hetero Triangulenes are Dirac Semimetals or Single-Band Semiconductors
Y. Jing, T. Heine
J. Am. Chem. Soc. 141 (2019) 743
Dissolving uptake-hindering surface defects in metal-organic frameworks
K. Müller, N. Vankova, L. Schöttner, T. Heine, L. Heinke
Chem. Sci. 10 (2019) 153
A Nitrogen-Rich 2D sp² Carbon-Linked Conjugated Polymer Framework as a High-Performance Cathode for Lithium-ion Batteries
S. Xu, G. Wang, B. P. Biswal, M. Addicoat, S. Paasch, W. Sheng, X. Zhuang, E. Brunner, T. Heine, R. Berger, X. Feng
Angew. Chem. 131 (2019) 859
Non equilibrium anisotropic excitons in atomically thin ReS₂
J. M. Urban, M. Baranowski, A. Kuc, Ł. Kłopotowski, A. Surrente, Y. Ma, D. Włodarczyk, A. Suchocki, D. Ovchinnikov, T. Heine, D. K. Maude, A. Kis, P. Plochocka
2D Mater. 6 (2019) 015012
Conformational isomerism controls collective flexibility in metal-organic framework DUT-8(Ni)
P. Petkov, V. Bon, C. Hobday, A. Kuc, P. Melix, S. Kaskel, T. Düren, T. Heine
Phys. Chem. Chem. Phys. 12 (2019) 674
Hydrogenation, dehydrogenation of &
N. Uemura, K. Shirai, J. Kunstmann, E. A. Ekimov, Y. B. Lebed
Journal of Physics: Materials 4 (2019) 045004
A Ligand Field Molecular Mechanics Study of CO2-Induced Breathing in the Metal-Organic Framework DUT-8(Ni)
P. Melix, F. Paesani, T. Heine
Adv. Theory Sim. (2019) Online available
Luminescent Emission of Excited Rydberg Excitons from Monolayer WSe2
S.-Y. Chen, Z. Lu, T. Goldstein, J. Tong, A. Chaves, J. Kunstmann, L. S. R. Cavalcante, T. Wožniak, G. Seifert, D. R. Reichman, T. Taniguchi, K. Watanabe, D. Smirnov, J. Yan
Nano Lett. 19 (2019) 2464-2471
Synthetic 2-D lead tin sulfide nanosheets with tuneable optoelectronic properties from a potentially scalable reaction pathway
K. Norton, J. Kunstmann, L. Ping, A. Rakowski, C. Wang, A. J. Marsden, G. Murtaza, N. Zeng, S. J. McAdams, M. A. Bissett, S. J. Haigh, B. Derby, G. Seifert, D. J. Lewis
Chem. Sci. 10 (2019) 1035-1045
Two-dimensional Kagome Lattices Made of Hetero Triangulenes are Dirac Semimetals or Single-Band Semiconductors
Y. Jing, T. Heine
J. Am. Chem. Soc. 141 (2019) 743-747
Dissolving uptake-hindering surface defects in metal-organic frameworks
K. Müller, N. Vankova, L. Schöttner, T. Heine, L. Heinke
Chem. Sci. 10 (2019) 153-160

2018

Two-dimensional Pd₃P₂S₈ semiconductors as photocatalysts for the solar-driven oxygen evolution reaction: a theoretical investigation
Y. Jing, T. Heine
J. Mater. Chem. A 6 (2018) 23495-23501
A Nitrogen-Rich 2D sp² Carbon-Linked Conjugated Polymer Framework as a High-Performance Cathode for Lithium-ion Batteries
S. Xu, G. Wang, B. P. Biswal, M. Addicoat, S. Paasch, W. Sheng, X. Zhuang, E. Brunner, T. Heine, R. Berger, X. Feng
Angew. Chem. Intl. Ed. 58 (2018) 849-853
Angew. Chem. 131 (2018) 859-863
Non equilibrium anisotropic excitons in atomically thin ReS₂
J. M. Urban, M. Baranowski, A. Kuc, Ł. Kłopotowski, A. Surrente, Y. Ma, D. Włodarczyk, A. Suchocki, D. Ovchinnikov, T. Heine, D. K. Maude, A. Kis, P. Plochocka
2D Mater. 6 (2018) 015012
Conformational isomerism controls collective flexibility in metal-organic framework DUT-8(Ni)
P. Petkov, V. Bon, C. Hobday, A. Kuc, P. Melix, S. Kaskel, T. Düren, T. Heine
Phys. Chem. Chem. Phys. 21 (2018) 674-680
2D Crystals in Three Dimensions: Electronic Decoupling of Single-Layered Platelets in Colloidal Nanoparticles
R. Kempt, A. Kuc, J. H. Han, J. Cheon, T. Heine
Small 14 (2018) 1803910
Photochemical Creation of Covalent Organic 2D Monolayer Objects in Defined Shapes via a Lithographic 2D-Polymerization
M. Servalli, K. Celebi, P. Payamyar, L. Zheng, M. Polozij, B. Lowe, A. Kuc, T. Schwarz, K. Thorwarth, A. Borgschulte, T.Heine, R. Zenobi, A.D. Schlüter
ACS Nano 12 (11) (2018) 11294-11306
On the origin of crystallinity: a lower bound for the regularity radius of Delone sets
I. A. Baburin, M. Bouniaev, N. Dolbilin, N. Y. Erokhovets, A. Garber, S. V. Krivovichev and E. Schulte
Acta Crystallographica, Section A - Foundations and Advances A74 (2018) 616-629
Two-dimensional phosphorus carbide polymorphs: influence of structural motifs on the band gap
E. Heller, J.-O. Joswig, T. Lorenz, G. Seifert
Phys. Stat. Sol. B 255 (2018) 1800192/1-6
Surface-charge dependent orientation of water at the interface of a gold electrode: a cluster study
G. Fazio, G. Seifert, M. Rapacioli, N. Tarrat, J.-O. Joswig
Z. Phys. Chem. 232 (2018) 1263-1266
Balancing Mechanical Stability and Ultrahigh Porosity in Crystalline Framework Materials
I. Hönicke, I. Senkovska, V. Bon, I. A. Baburin, N. Boenisch, S. Raschke, J. D. Evans, S. Kaskel
Angew. Chem. Intl. Ed. 130 (2018) 1
Generating carbon schwarzites via zeolite-templating
E. Braun, Y. Lee, S. M. Moosavi, S. Barthel, R. Mercado, I. A. Baburin, D. M. Proserpio, B. Smit
Proc Natl Acad Sci USA 115 (2018) 1
Momentum-space indirect interlayer excitons in transition-metal dichalcogenide van der Waals heterostructures
J. Kunstmann, F. Mooshammer, P. Nagler, A. Chaves, F. Stein, N. Paradiso, G. Plechinger, C. Strunk, C. Schüller, G. Seifert, D. R. Reichman, T. Korn
Nature Physics 14 (2018) 801-805
Chemical Modelling 14
M. Springborg, J.-O. Joswig (Eds)
R. Soc. Chem. (2018)
On the electronic and transport properties of semiconducting carbon nanotubes: the role of sp³-defects
D. Teich, M. Claus, G. Seifert
J. Comp. Electron. 17 (2018) 521-530

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
Phys. Rev. B 96 (2017) 201403
Toward Activity Origin of Electrocatalytic Hydrogen Evolution Reaction on Carbon-Rich Crystalline Coordination Polymers
L. Wang, D. C. Tranca, J. Zhang, Y. Qi, S. Sfaelou, T. Zhang, R. Dong, X. Zhuang, Z. Zheng, G. Seifert
Small 13 (2017) 1700783
Chemical and Electronic Repair Mechanism of Defects in MoS2 Monolayers
A. Förster, S. Gemming, G. Seifert, D. Tomanek
ACS Nano 11 (2017) 9989-9996
Water Multilayers on TiO2 (101) Anatase Surface: Assessment of a DFTB-Based Method
D. Selli, G. Fazio, G. Seifert, C. Di Valentin
J. Chem. Theory Comput. 13 (2017) 8
Structure and Stability of GaS Fullerenes and Nanotubes
A.N. Enyashin, O. Brontvein, G. Seifert, R. Tenne
Israel Journal of Chemistry 57 (6) (2017) 529-539
Porous graphite oxide pillared with tetrapod-shaped molecules
J. Sun, F. Morales-Lara, A. Klechikov, A. V. Talyzin, I. A. Baburin, G. Seifert, F. Cardano, M. Baldrighi, M. Frasconi, S. Giordani
Carbon 120 (2017) 145
Multilayered intercalation of 1-octanol into Brodie graphite oxide
A. Klechikov, J. Sun, I. A. Baburin, G. Seifert, A. T. Rebrikova, N. V. Avramenko, M. V. Korobov, A. V. Talyzin
Nanoscale 9 (2017) 6929-6936
Molybdenum Carbide-Embedded Nitrogen-Doped Porous Carbon Nanosheets as Electrocatalysts for Water Splitting in Alkaline Media
C. Lu, D. Tranca, J. Zhang, F. R. Hernandez, Y. Su, X. Zhuang, F. Zhang, G. Seifert, X. Feng
ACS Nano 11 (2017) 3933&
The origin of the measured chemical shift of 129Xe in UiO-66 and UiO-67 revealed by DFT investigations
K. Trepte, J. Schaber, S. Schwalbe, F. Drache, I. Senkovska, S. Kaskel, J. Kortus, E. Brunner, G. Seifert
Phys. Chem. Chem. Phys. 19 (2017) 10020-10027
Mechanical, elastic and thermodynamic properties of crystalline lithium silicides
S. Schwalbe, T. Gruber, K. Trepte, F. Taubert, F. Mertens, J. Kortus
Comp. Mat. Science 134 (2017) 48-57
NiII formate complexes with bi- and tridentate nitrogen-donor ligands: synthesis, characterization, and magnetic and thermal properties
K. Rühlig, A. Abylaikhan, A. Aliabadi, V. Kataev, S. Liebing, S. Schwalbe, K. Trepte, C. Ludt, J. Kortus, B. Büchner, T. Rüffer, H. Lang
Dalton Transactions 46 (2017) 3963-3979
Localized defect states in MoS2 monolayers: Electronic and optical properties
J. Kunstmann, T. B. Wendumu, G. Seifert
Phys. Stat. Sol. B 254 (2017) 1600645
Immobilizing Molecular Metal Dithiolene-Diamine Complexes on 2D Metal-Organic Frameworks for Electrocatalytic H2 Production
R. Dong, Z. Zheng, D. Tranca, J. Zhang, N. Chandrasekhar, S. Liu, X. Zhuang, G. Seifert, X. Feng
Chem. Eur. J. 23 (2017) 2255-2260
Influence of Electric Fields on the Electron Transport in Donor Acceptor Polymers
A. Förster, F. Günther, S. Gemming, G. Seifert
J. Phys. Chem. C 121 (2017) 3714
Charge Transfer Variability in Misfit Layer Compounds: Comparison of SnS-SnS₂ and LaS-TaS2
T. Lorenz, I. A. Baburin, J.-O. Joswig, G. Seifert
Israel J. Chem. 57 (2017)
Self-Assembled Magnetite Mesocrystalline Films: Toward Structural Evolution from 2D to 3D Superlattices
J. Brunner, I. A. Baburin, S. Sturm, K. Kvashnina, A. Rossberg, T. Pietsch, S. Andreev, E. Sturm and H. Cölfen
Adv. Mater. Interfaces 4 (2017) 1600431
Tuning quantum electron and phonon transport in two-dimensional materials by strain engineering: a Greens function based study
L. Medrano Sandonas, R. Gutierrez, A. Pecchia, G. Seifert, G. Cuniberti
Phys. Chem. Chem. Phys. 19 (2017) 1487-1495

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 7 (2016) 13461
Water Splitting on Transition Metal Active Sites at TiO2-Based Electrodes: A Small Cluster Study
F. Rodriguez-Hernandez, D. C. Tranca, A. Martinez-Mesa, Ll. Uranga-Pina, G. Seifert
J. Phys. Chem. C 120 (45) (2016) 25851-25860
Chemical Modelling
M. Springborg, J.-O. Joswig (Eds.)
The Royal Society of Chemistry 13 (2016)
Conformational and electronic properties of small benzothiadiazole-cored oligomers with aryl flanking units: Thiophene versus Furan
D. Raychev, O. Guskova, G. Seifert, J.-U. Sommer
Com. Mat. Science 126 (2016) 287-298
Anisotropic Thermoelectric Response in Two-Dimensional Puckered Structures
L. Medrano Sandonas, D. Teich, R. Gutierrez, T. Lorenz, A. Pecchia, G. Seifert, G. Cuniberti
J. Phys. Chem. C 120 (2016) 18841-49
High Conductivity in Molecularly p-Doped Diketopyrrolopyrrole-Based Polymer: The Impact of a High Dopant Strength and Good Structural Order
Y. Karpov, T. Erdmann, I. Raguzin, M. Al-Hussein, M. Binner, U. Lappan, M. Stamm, K.L. Gerasimov, T. Beryozkina, V. Bakulev, D.V. Anokhin, D.A. Ivanov, F. Günther, S. Gemming, G. Seifert, B. Voit, R.
Adv. Mater. 28 (2016) 6003-10
pH and concentration dependence of the optical properties of thiol-capped CdTe nanocrystals in water and D2O
R. Schneider, F. Weigert, V. Lesnyak, S. Leubner, T. Lorenz, T. Behnke, A. Dubavik, J.-O. Joswig, U. Resch-Genger, N. Gaponik, A. Eychmüller
Phys.Chem.Chem.Phys. 18 (2016) 19083-19092
Water Splitting on TiO2-Based Electrochemical Cells: A Small Cluster Study
F. Rodriguez-Hernandez, D. C. Tranca, B. M. Szyja, Rutger A. van Santen, A. Martinez-Mesa, Ll. Uranga-Pina, G. Seifert
J. Phys. Chem C 120 (2016) 437-449
Electron-beam induced synthesis of nanostructures: a review
I. G. Gonzalez-Martinez, A. Bachmatiuk, V. Bezugly, J. Kunstmann, T. Gemming, Z. Liu, G. Cuniberti, M. H. Rümmeli
Nanoscale 8 (2016) 11340
Special Issue: Dedicated to Professor Michael Springborg on the occasion of his 60th birthday
J.-O. Joswig (Guest Ed.)
Z. Phys. Chem. 230 (2016)
Detecting and Quantifying Geometric Features in Large Series of Cluster Structures
J.-O. Joswig, T. Lorenz
Z. Phys. Chem. 230 (2016) 10571066
A First-Principles Study of Metal-Decorated Graphene Nanoribbons for Hydrogen Storage
D.C. Tranca, G. Seifert
Z. Phys. Chem. 230 (2016) 791-808
Hopping-Based Charge Transfer in Diketopyrrolopyrrole-Based Donor&Acceptor Polymers: A Theoretical Study
F. Günther, S. Gemming, G. Seifert
J. Phys. Chem. C 120 (2016) 9581-9587
Towards an optimal contact metal for CNTFETs
A. Fediai, D. A. Ryndyk, G. Seifert, S. Mothes, M. Claus, M. Schröter, G. Cuniberti
Nanoscale (2016)
On the group-theoretical approach to the study of interpenetrating nets
I. A. Baburin
Acta Crystallographica, Section A - Foundations and Advances 72 (2016) 366-375
A zeolitic imidazolate framework with conformational variety: conformational polymorphs versus frameworks with static conformational disorder
S. Springer, I. A. Baburin, T. Heinemeyer, J. G. Schiffmann, L. van Wüllen, S. Leoni and M. Wiebcke
CrystEngComm 18 (2016) 2477-2489
In-situ quasi-instantaneous electron beam driven catalyst-free formation of crystalline Al₅BO₉ nanowires
I. G. Gonzalez-Martinez, T. Gemming, R. Mendes, A. Bachmatiuk, V. Bezugly, J. Kunstmann, J. Eckert, G. Cuniberti, M. H. Rümmeli
Scientific Reports 6 (2016) 22524
Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with M_i=V,...,Cu)
S. Schwalbe, K. Trepte, G. Seifert, J. Kortus
Phys. Chem. Chem. Phys. 18 (2016) 8075-8080
Structure, nonstoichiometry, and geometrical frustration of alpha-tetragonal boron
N. Uemura, K. Shirai, H. Eckert, J. Kunstmann
Phys. Rev. B 93 (2016) 104101
Direct Measurement of the Tunable Electronic Structure of Bilayer MoS2 by Interlayer Twist
P.-C. Yeh, W. Jin, N. Zaki, J. Kunstmann, D. Chenet, G. Arefe, J. T. Sadowski, J. I. Dadap, P. Sutter, J. Hone, R. M. Osgood Jr.
Nano Letters 16 (2016) 953-959
Tubular structures from the LnS-TaS₂ (Ln = La, Ce, Nd, Ho, Er) and LaSe-TaSe₂ misfit layered compounds
G. Radovsky, R. Popovitz-Biro, T. Lorenz, J.-O. Joswig, G. Seifert, L. Houben, R. E. Dunin-Borkowskid, R. Tenne
J. Mater. Chem. C 4 (2016) 89-98

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 216 (2015) 64-74
Porous Graphene Oxide/Diboronic Acid Materials: Structure and Hydrogen Sorption
G. Mercier, A. Klechikov, M. Hedenström, D. Johnels, I. A. Baburin, G. Seifert, R. Mysyk and A.V. Talyzin
J. Phys. Chem. C 119 (2015) 27179
MoS2 decoration by Mo-atoms and the MoS2-Mo-graphene heterostructure: a theoretical study
D.G. Kvashnin, P.B. Sorokin, G. Seifert, L.A. Chernozatonskii
Phys. Chem. Chem. Phys. 17 (2015) 28770-28773
Microwave-Assisted Synthesis of Defects Metal-Imidazolate-Amide-Imidate Frameworks and Improved CO₂ Capture
K. Behrens, S. S. Mondal, R. Nöske, I. A. Baburin, S. Leoni, C. Günter, J. Weber, H.-J. Holdt
Inorg. Chem. 54 (2015) 10073-10080
Tin(II) Sulfide (SnS) Nanosheets by Liquid-Phase Exfoliation of Herzenbergite: IV-VI Main Group Two-Dimensional Atomic Crystals
J.R. Brent, D.J. Lewis, T. Lorenz, E.A. Lewis, N. Savjani, S.J. Haigh, G. Seifert, B. Derby, P. OBrien
J. Am. Chem. Soc. 137(39) (2015) 12689-12696
Diameter-Selective Dispersion of Carbon Nanotubes via Polymers: A Competition between Adsorption and Bundling
H. Yang, V. Bezugly, J. Kunstmann, A. Filoramo, G. Cuniberti
ACS Nano 9 (2015) 9012-9019
Zukunftsziel atomare Elektronik - Möglichkeiten durch die Miniaturisierung der elektronischen Welt
M. Ruck, G. Seifert
labor&more 7 (2015) 38-43
Hydrogen storage in high surface area graphene scaffolds
A. Klechikov, G. Mercier, T. Sharifi, I. A. Baburin, G. Seifert, A. V. Talyzin
ChemComm 51 (2015) 15280-15283
Graphene-based technologies for energy applications, challenges and perspectives
E. Quesnel, G. Seifert et al.
2D Mater. 2 (2015) 030204
On the Theory of Charge Transfer Energies at Donor-Acceptor Interfaces in Solar Cells
R. Warmbier, G. Seifert, R. Scholz, A. Quandt
Third Southern African Solar Energy Conference (SASEC2015) (2015)
Theoretical investigation of an in situ k-restore process for damaged ultra-low-k materials based on plasma enhanced fragmentation
A. Förster, C. Wagner, S. Gemming, J. Schuster
J. Vac. Sci. Technol. B 33 (2015) 052203
Effect of Surface Properties on the Microstructure, Thermal, and Colloidal Stability of VB2 Nanoparticles
B. Terlan, A. A. Levin, F. Börrnert, F. Simon, M. Oschatz, M. Schmidt, R. Cardoso-Gil, T. Lorenz, I. A. Baburin, J.-O. Joswig, A. Eychmüller
Chemistry of Materials 27 (2015) 51065115
Electronic and magnetic properties of DUT-8(Ni)
K. Trepte, S. Schwalbe, G. Seifert
PCCP 17 (2015) 17122-17129
Revealing the hidden correlated electronic structure of strained graphene
L. Craco, D. Selli, G. Seifert, S. Leoni
Phys. Rev. B 91 (2015) 205120
Enhanced proton-transfer activity in imidazole@MIL-53(Al) systems revealed by molecular-dynamics simulations
E. Eisbein, J.-O. Joswig, G. Seifert
Microporous and Mesoporous Materials (2015)
Influence of surface charge on the transport characteristics of nanowire-field effect transistors in liquid environments
D. Nozaki, J. Kunstmann, F. Zörgiebel, G. Cuniberti
Applied Physics Letters 106 (2015) 203104
Hydrogen adsorption by perforated graphene
I. A. Baburin, A. Klechikov, G. Mercier, A. Talyzin, G. Seifert
Int. J. Hydrogen Energy 40 (2015) 6594
Molecular simulation on carbon dioxide fixation routes towards synthesis of precursors for innovative urethanes
V.C. Beber, L.T. Caleiro, K.R. de Aguiar, J.-O. Joswig, U.P. Rodrigues Filho, P.-L.M. Noeske, K. Rischka, W.L. Cavalcanti
Applied Adhesion Science 2015 (2015)
From zeolite nets to sp³ carbon allotropes: a topology-based multiscale theoretical study
I. A. Baburin, D. M. Proserpio, V. A. Saleev and A. V. Shipilova
Phys. Chem. Chem. Phys. 17 (2015) 1332

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 48 (2014) 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. 14 (2014) 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
Adv. Mater. 26 (2014) 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. 43 (2014) 3528
Two-dimensional and tubular structures of misfit compounds: Structural and electronic properties
T. Lorenz, J.-O. Joswig, G. Seifert
Beilstein J. Nanotechnol. 5 (2014) 2171-2178
Density-functional theory: 50 years young and stronger than ever
M. Springborg, J.-O. Joswig
The Royal Society of Chemistry 11 (2014) 134-150
Chemical Modelling
M. Springborg, J.-O. Joswig
The Royal Society of Chemistry 11 (2014)
Tetrahedral Amorphous Carbon Coatings for Friction Reduction of the Valve Train in Internal Combustion Engines
A. Götze, S. Makowski, T. Kunze, M. Hübner, H. Zellbeck, V. Weihnacht, A. Leson, E. Beyer, J.-O. Joswig, G. Seifert, G. Abrasonis, M. Posselt, J. Fassbender, W. Möller, S. Gemming, M. Krause
Adv. Eng. Mat. 16 (2014) 1226-1233
Optical Properties of Triangular Molybdenum Disulfide Nanoflakes
T. B. Wendumu, G. Seifert, T. Lorenz, J.-O. Joswig, A. Enyashin
J. Phys. Chem. Lett. 5 (2014) 3636-3640
Is MoS₂ a robust material for 2D electronics?
T. Lorenz, M. Ghorbani-Asl, J.-O. Joswig, T. Heine, G. Seifert
Nanotechnology 25 (2014) 445201
Impact of functionalization patterns on the performance of CNTFETs
M. Claus, D. Teich, S. Mothes, G. Seifert, M. Schröter
IWCE 2014 (2014)
Theory of excitonic second-harmonic generation in monolayer MoS2
M.L. Trolle, G. Seifert, T.G. Pedersen
PHYSICAL REVIEW B 89 (2014) 235410
Proton Conduction in a MIL-53(Al) Metal-Organic Framework: Confinement versus Host/Guest Interaction
E. Eisbein, J.-O. Joswig, G. Seifert
J. Phys. Chem. C 118 (2014) 13035-13041
Stretching and breaking of monolayer MoS₂ - an atomistic simulation
T. Lorenz, J.-O. Joswig, G. Seifert
2D Materials 1 (2014) 011007
Dielectric Properties of Selected Metal-Organic Frameworks
R. Warmbier, A. Quandt, G. Seifert
J. Phys. Chem. C 118 (2014) 11799-11805
Combined SnS@SnS₂ double layers: charge transfer and electronic structure.
T. Lorenz, J.-O. Joswig, G. Seifert
Semiconductor Science and Technology 29 (2014) 064006
Single- to Triple-Wall WS₂ Nanotubes Obtained by High-Power Plasma Ablation of WS₂ Multiwall Nanotubes
V. Brüser, R. Popovitz-Biro, A. Albu-Yaron, T. Lorenz, G. Seifert, R. Tenne, A. Zak
Inorganics 2 (2014) 177-190
Photoexcitation in Dimers of Coumarin and 6-Alkylcoumarins
J.-O. Joswig, T. Lorenz, G. Seifert
Z. Phys. Chem. 228 (2014) 243-251
Strain-Induced Pseudomagnetic Fields in Twisted Graphene Nanoribbons
D.-B. Zhang, G. Seifert, K. Chang
Phys. Rev. Lett. 112 (2014) 096805
Density functional tight binding
M. Elstner, G. Seifert
Philosophical Transactions A 372 (2014)
Wear, Plasticity, and Rehybridization in Tetrahedral Amorphous Carbon
T. Kunze, M. Posselt, S. Gemming, G. Seifert, A.R. Konicek, R.W. Carpick, L.Pastewka, M. Moseler
Tribology Letters 53, Issue 1 (2014) 119-126

2013

Defect-induced conductivity anisotropy in MoS2 monolayers
M. Ghorbani-Asl, A.N. Enyashin, A. Kuc, G. Seifert, T. Heine
Phys. Rev. B 88 (2013) 245440
Intramolecular Polarization Induces ElectronHole Charge Separation in Light-Harvesting Molecular Triads
L. Rego, B. Hames, K. Mazon, J.-O. Joswig
J. Phys. Chem. C 118 (2013) 126-134
The Virtues of Magnetism
J.-O. Joswig, T. Lorenz, G. Seifert
ACS Nano 7 (2013) 10449-10451
Orientation dependence of energy absorption and relaxation dynamics of C60 in fs-laser pulses
M. Fischer, J. Handt, G. Seifert, R. Schmidt
Phys. Rev. A 88 (2013) 061403
Limits of mechanical energy storage and structural changes in twisted carbon nanotube ropes
Z. Fthenakis, Z. Zhu, D. Teich, G. Seifert, D.Tomanek
Phys. Rev. B 88 (2013) 245402
Chemical Modelling - Applications and Theory
M. Springborg, J.-O. Joswig (Editors)
Royal Society of Chemistry 10 (2013)
Quantifying charge transfer energies at donor-acceptor interfaces in small-molecule solar cells with constrained DFTB and spectroscopic methods
R. Scholz, R. Luschtinetz, G. Seifert, T. Jägeler-Hoheisel, C. Körner, K. Leo, M. Rapacioli
Journal of Physics: Condensed Matters 25 (2013) 473201
Theoretical studies on the structural and electronic properties of π-stacked cyano-thiophene-based molecules
R. Luschtinetz, G. Seifert
Comp. Theor. Chem. 1023 (2013) 65-73
Theoretical investigation of the electronic structure and quantum transport in the grapheneC(111) diamond surface system
D. Selli, I. Baburin, S. Leoni, Z. Zhu, D. Tománek, G. Seifert
J. Phys.: Condens. Matter 25 (2013) 435302
Experimental and theoretical investigations of the ligand structure of water-soluble CdTe nanocrystals
S. Leubner, S. Hatami, N. Esendemir, T. Lorenz, J.-O. Joswig, V. Lesnyak, S. Recknagel, N. Gaponik, U. Resch-Genger, A. Eychmüller
Dalton Transactions 42 (2013) 12733-12740
Gate effects in a hexagonal zinc-imidazolate-4-amide-5-imidate framework with flexible methoxy substituents and CO₂ selectivity
S. S. Mondal, A. Bhunia, I. A. Baburin, C. Jäger, A. Kelling, U. Schilde, G. Seifert, C. Janiak and H.-J. Holdt
ChemComm 49 (2013) 7599-7601
Zr- and Hf-based Metal-Organic Frameworks: Tracking down the polymorphism
V. Bon, I. Senkovska, I. A. Baburin, S. Kaskel
Crystal Growth and Design 13 (2013) 1231
A rare alb-4,8-Cmce metal-coordination network based on tetrazolate and phosphonate functionalized 1,3,5,7-tetraphenyladamantane
I. Boldog, K. V. Domasevitch, I. A. Baburin, H. Ott, B. Gil-Hernandez, J. Sanchiz, C. Janiak
CrystEngComm 15 (2013) 1235
Line Defects in Molybdenum Disulfide Layers
A.N. Enyashin, M. Bar-Sadan, L. Houben, G. Seifert
J. Phys. Chem. C 117 (2013) 10842
Optimizing Electronic Structure and Quantum Transport at the Graphene-Si(111) Interface: An Ab Initio Density-Functional Study
C. Tayran, Z. Zhu, M. Baldoni, D. Selli, G. Seifert, D. Tomanek
Phys. Rev. Lett. 110(17) (2013) 176805
Subtle polymorphism of zinc imidazolate frameworks: temperature-dependent ground states in the energy landscape revealed by experiment and theory
C.A. Schröder, I.A. Baburin, L. van Wüllen, M. Wiebcke, S. Leoni
CrystEngComm 15 (20) (2013) 4036-4040
Novel metastable metallic and semiconducting germaniums
D. Selli, I.A. Baburin, R. Martonak, S. Leoni
Scientific Reports 3 (2013)
Observation of a Burstein-Moss Shift in Rhenium-Doped MoS2 Nanoparticles
Q.-C. Sun, L. Yadgarov, R. Rosentsveig, G. Seifert, R. Tenne, J. L. Musfeldt.
ACS nano 7(4) (2013) 3506-3511
A two-electron mechanism of lithium insertion into layered alpha-MoO3: a DFT and DFT+U study
M. Baldoni, L. Craco, G. Seifert, S. Leoni
J. Mater. Chem. A 1(5) (2013) 1778-1784
Theoretical study on the CH center dot center dot center dot NC hydrogen bond interaction in thiophene-based molecules
R. Luschtinetz, S. Gemming, G. Seifert
Comp. Theor. Chem. 1005 (2013) 45-52

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. Allg. Chem. 638 (2012) 2610
Nanomechanical Energy Storage in Twisted Nanotube Ropes
D. Teich, Z.G. Fthenakis, G. Seifert, D. Tomanek
Phys. Rev. Lett. 109(25) (2012) 255501
Hydrogen Physisorption on Carbon Foams upon Inclusion of Many-Body and Quantum Delocalization Effects
A. Martinez-Mesa, L. Zhechkov, S.N. Yurchenko, T. Heine, G. Seifert, J. Rubayo-Soneira
J. Phys. Chem. C 116(36) (2012) 19543-19553
Combined IR absorption and modeling study of nanoporous Zeolite Imidazolate Frameworks (ZIFs) filled with hydrogen
S.N. Yurchenko, B. Assfour, E.V. Lavrov, G. Seifert
RSC Adv. 2 (26) (2012) 9839-9845
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
J. Phys. Chem. C 116 (2012) 2435024357
Density-functional study of Li_xMoS₂ intercalates (0 ≤ x ≤ 1)
A.N. Enyashin, G. Seifert
Comp. Theor. Chem. 999 (2012) 13-20
PbS-Organic Mesocrystals: The Relationship Between Nanocrystal Orientation and Superlattice Array
P. Simon, E. Rosseeva, I. A. Baburin, L. Liebscher, S. G. Hickey, R. Cardoso-Gil, A. Eychmüller, R. Kniep, W. Carrillo-Cabrera
Angew. Chem. Intl. Ed. 51 (2012) 10776 10781
Dye Encapsulation inside a New Mesoporous MetalOrganic Framework for Multifunctional Solvatochromic-Response Function
R. Grünker, V. Bon, A. Heerwig, N. Klein, P. Müller, U. Stoeck, I. A. Baburin, U. Mueller, I. Senkovska, S. Kaskel
Chem. Eur. J. 18 (2012) 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. 18 (2012) 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. 2 (2012) 8833-8839
Helicity in Ropes of Chiral Nanotubes: Calculations and Observation
D. Teich, G. Seifert, S. Iijima, D. Tomanek
Phys. Rev. Lett. 108 (2012) 235501
Do Cement Nanotubes exist?
H. Manzano, A.N. Enyashin, J.S. Dolado, A. Ayuela, J. Frenzel, G. Seifert
Adv. Mater. 24 (2012) 3239
Theoretical Study of the Mechanical Behavior of Individual TiS2 and MoS2 Nanotubes
T. Lorenz, D. Teich, J.-O. Joswig, G. Seifert
J. Phys. Chem. C 116 (2012) 11714-11721
The energy landscapes of zeolitic imidazolate frameworks (ZIFs): towards quantifying the presence of substituents on the imidazole ring
I. A. Baburin, S. Leoni
J. Mater. Chem. 22 (2012) 10152-10154
Transport properties of MoS2 nanoribbons: edge priority
E. Erdogan, I. Popov, A.N. Enyashin, G. Seifert
Eur. Phys. J. B 85 (2012) 33
Designing Electrical Contacts to MoS2 Monolayers: A Computational Study
I. Popov, G. Seifert, D. Tomanek
Phys. Rev. Lett. 108 (2012) 156802
Controlled Doping of MS2 (M
L. Yadgarov, R. Rosentsveig, G. Leitus, A. Albu-Yaron, A. Moshkovich, V. Perfilyev, R. Vasic, A.I. Frenkel, A.N. Enyashin, G. Seifert, L. Rapoport, R. Tenne
Angew. Chem. Intl. Ed. 51 (2012) 1148-1151
Structural properties of metal-organic frameworks within the density-functional based tight-binding method
B. Lukose, B. Supronowicz, P. St Petkov, J. Frenzel, A.B. Kuc, G. Seifert, G.N. Vayssilov, T. Heine
Phys. Stat. Sol. B 249 (2012) 335-342
Density-functional tight binding - an approximate density-functional theory method
G. Seifert, J.-O. Joswig
Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2012) 456-465
Materials for Lithium Ion Batteries: Challenges for Numerical Simulations
S. Leoni, M. Baldoni, L. Craco, J.-O. Joswig, G. Seifert
Z. Phys. Chem. 226 (2012) 95-106
Squeezing lone pairs: The A17 to A7 pressure-induced phase transition in black phosphorus
S. E. Boulfelfel, G. Seifert, Y. Grin, S. Leoni
Phys. Rev. B. 85 (2012) 014110
Electronic-structure calculations of large cadmium chalcogenide nanoparticles
J. Frenzel, J.-O. Joswig
Phys. Stat. Sol. B 249 (2012) 284-391

2011

Inorganic Nanotubes
J.-O. Joswig
Chemical Modelling, Applications and Theory 8 (2011) 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
Angew. Chem. Intl. Ed. 50 (2011) 12316
New Route for Stabilization of 1T-WS2 and MoS2 Phases
A.N. Enyashin, L. Yadgarov, L. Houben, I. Popov, M. Weidenbach, R. Tenne, M. Bar-Sadan, G. Seifert
J. Phys. Chem. C 115 (2011) 24586-24591
Influence of quantum effects on the physisorption of molecular hydrogen in model carbon foams
A. Martinez-Mesa, S. N. Yurchenko, S. Patchkovskii, T. Heine, G. Seifert
J. Chem. Phys. 135 (2011) 214701
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
Z. Anorg. All. Chem. 637 (2011) 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. 17 (2011) 13007-13016
Robust electronic and transport properties of graphene break nanojunctions
E. Erdogan, I. Popov, G. Seifert
Phys. Rev. B 83 (2011) 245417
Superhard sp³ carbon allotropes with odd and even ring topologies
D. Selli, I. A. Baburin, R. Martonak, S. Leoni
Phys. Rev. B (Rapid communcations) 84 (2011) 161411
Atomistic investigation of Li+ diffusion pathways in the olivine LiFePO₄ cathode material
S.E. Boulfelfel, G. Seifert, S. Leoni
J. Mater. Chem. 21 (2011) 16365
High resolution TEM study of WS₂ nanotubes
M. Krause, A. Mücklich, A. Zak, G. Seifert, S. Gemming
Phys. Status Sol. B 248 (2011) 2716-2719
Anchoring functional molecules on TiO₂ surfaces: A comparison between the carboxylic and the phosphonic acid group
R. Luschtinetz, S. Gemming, G. Seifert
Eur. Phys. J. Plus 126 (2011) 98
Optical Excitations in CdSe/CdS Core-Shell Nanoparticles
J. Frenzel, S. Thieme, G. Seifert, J.-O. Joswig
J. Phys. Chem. C 115 (2011) 10338
Hydrogen storage in zeolite imidazolate frameworks. A multiscale theoretical investigation
B. Assfour, S. Leoni, S. Yurchenko, G. Seifert
International Journal of Hydrogen Energy 36 (2011) 6005-6013
Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage properties
I. Baburin, B. Assfour, G. Seifert, S. Leoni
Dalton Transactions 40 (2011) 3796-3798
Structural and Electronic Properties of Helical TiS2 Nanotubes Studied with Objective Molecular Dynamics
D. Teich, T. Lorenz, J.-O. Joswig, G. Seifert, D.-B. Zhang, T. Dumitric&
J. Phys. Chem. C 115 (2011) 6392-6396
Radial compression studies of WS2 nanotubes in the elastic regime
E. Kalfon-Cohen, O. Goldbart, R. Schreiber, S.R. Cohen, D. Barlam, T. Lorenz, A. N. Enyashin, G. Seifert
Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures 29 (2011) 021009
Tribological Aspects of Carbon-Based Nanocoatings - Theory and Simulation
T. Kunze, S. Gemming, M. Posselt, G. Seifert
Z. Phys. Chem. 225 (2011) 379-387
Engineering carbon chains from mechanically stretched graphene-based materials
E. Erdogan, I. Popov, C. G. Rocha, G. Cuniberti, S. Roche, G. Seifert
Phys. Rev. B 83 (2011) 041401
MoS2 Hybrid Nanostructures: From Octahedral to Quasi-Spherical Shells within Individual Nanoparticles
A. Albu-Yaron, M. Levy, R. Tenne, R. Popovitz-Biro, M. Weidenbach, M. Bar-Sadan, L. Houben, A.N. Enyashin, G. Seifert, D. Feuermann, E. A. Katz, J. M. Gordon
Angew. Che. Intl. Ed. 50 (2011) 1810-1814
Packings of Carbon Nanotubes - New Materials for Hydrogen Storage
B. Assfour, S. Leoni, G. Seifert, I.A. Baburin
Adv. Mater. 23 (2011) 1237
Conformational analysis of aqueous BMP-2 using atomistic molecular dynamics simulations
A.F. Oliveira, S. Gemming, G. Seifert
J. Phys. Chem. B 115 (2011) 1122-1130
Experimental, finite element and density-functional theory study of inorganic nanotube compression
E. Kalfon-Cohen, O. Goldbart, R. Schreiber, S. R. Cohen, D. Barlam, T. Lorenz, J.-O. Joswig, G. Seifert
Applied Physics Letters 98 (2011) 081908

2010

Metal-organic frameworks as promising candidates for future ultralow-k dielectrics
K. Zagorodniy, G. Seifert, H. Hermann
Applied Physics Letters 97 (2010) 251905-2
Novel experimental methods for assessment of hydrogen storage capacity and modelling of sorption in Cu-BTC
O. Khvostikova, B. Assfour, G. Seifert, H. Hermann, A. Horst, H. Ehrenberg
International Journal of Hydrogen Energy 35 (2010) 11042-11051
Transition metal sulfide clusters below the cluster-platelet transition: Theory and experiment
S. Gemming, G. Seifert, M. Götz, T. Fischer, G. Ganteför
Phys. Stat. Sol. B 247 (2010) 1069-1076
Stability and Electronic Properties of Bismuth Nanotubes
B. Rasche, G. Seifert, A. Enyashin
J. Phys. Chem. C 114 (2010) 22092-22097
Self-assembled Mono layers of Alkylphosphonic Acids on Aluminum Oxide Surfaces - A Theoretical Study
R. Luschtinetz, A.F. Oliveira, H.A. Duarte, G. Seifert
Z. Anor. All. Chem. 636 (2010) 1506-1512
Motif Reconstruction in Clusters and Layers: Benchmarks for the Kawska-Zahn Approach to Model Crystal Formation
T. Milek, P. Duchstein, G. Seifert, D. Zahn
ChemPhysChem 11 (2010) 847-852
Hydrogen Adsorption Sites in Zeolite Imidazolate Frameworks ZIF-8 and ZIF-11
B. Assfour, S. Leoni, G. Seifert
J. Phys. Chem. C 114 (2010) 13381-13384
EXAFS, XANES, and DFT study of the mixed-valence compound YMn₂O₅: Site-selective substitution of Fe for Mn
F. Wunderlich, T. Leisegang, T. Weißbach, M. Zschornak, H. Stöcker, J. Dshemuchadse, A. Lubk, T. Führlich, E. Welter, D. Souptel, S. Gemming, G. Seifert, D.C. Meyer
Phys. Rev. B 82 (2010) 014409
Molecular-dynamics simulations of capillary imbibition of KI melt into MoS2 nanotubes
A.N. Enyashin, G. Seifert
Chem. Phys. Lett. 501 (2010) 98
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. 408 (2010) 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. 402 (2010) 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. 111 (2010) 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. 132 (2010) 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. 12 (2010) 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 (2010) 4233
Preconditioning immobilized imidazole arrays for optimal proton-transfer feasibility
W. L. Cavalcanti, D. F. Portaluppi, J.-O. Joswig
J. Chem. Phys. 133 (2010) 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 132 (2010) 11214
Modelling Proton Transport
J.-O. Joswig
in: "Chemical Modelling - Applications and Theory", Vol. 7 (Ed.: Michael Springborg), The Royal Society of Chemistry (2010) 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
Adv. Funct. Mater. 20 (2010) 2459-2468
Adsorption of nucleotides on the rutile (110) surface
S. Gemming, A.N. Enyashin, J. Frenzel, G. Seifert
International Journal of Materials Research 101 (2010) 758
Structural, Electronic, and Mechanical Properties of Single-Walled Halloysite Nanotube Models
L. Guimaraes, A.N. Enyashin, G. Seifert, H.A. Duarte
J. Phys. Chem. C 114 (2010) 11358
Adsorption of hydrogen in covalent organic frameworks: Comparison of simulations and experiments
B. Assfour, G. Seifert
Microporous and Mesoporous Materials 133 (2010) 59-65
Structural and electronic properties of graphene nanoflakes
A. Kuc, T. Heine, G. Seifert
Phys. Rev. B 81 (2010) 085430
Helical Nanotube Structures of MoS2 with Intrinsic Twisting: An Objective Molecular Dynamics Study
D.-B. Zhang, T. Dumitrica, G. Seifert
Phys. Rev. Lett. 104 (2010) 065502
Electronic transport properties through thiophenes on switchable domains
T. Kunze, S. Gemming, V. Pankoe, K. Morawetz, R. Luschtinetz, G. Seifert
Phys. Rev. B 81 (2010) 115401
Hydrogen adsorption sites and energies in 2D and 3D covalent organic frameworks
B. Assfour, G. Seifert
Chem. Phys. Lett. 489 (2010) 86-91
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 81 (2010) 085439/1-5

2009

Surface Effects in the Pressure-Induced Structural Transformation of a ZnO Nanorod
J. Frenzel, G. Seifert, D. Zahn
Z. Anorg. Allg. Chem. 635 (2009) 1773-1776
Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method
R. Mitric, U. Werner, M. Wohlgemuth, G. Seifert, V. Bonacic-Koutecky
J. Phys. Chem. A 113 (2009) 12700-12705
Rotation-vibration energy cluster formation in XH2D and XHD2 molecules (X&
S. N. Yurchenko, R. I. Ovsyannikov, W. Thiel, Per Jensen
J. Molec. Spectrosc. 256 (2009) 119-127
A variationally computed T&
S. N. Yurchenko, R. J. Barber, A. Yachmenev, W. Thiel, Per Jensen, J. Tennyson
J. Phys. Chem. A 113 (2009) 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. 107 (2009) 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. 257 (2009) 57-65
Co Dimers on Hexagonal Carbon Rings Proposed as Subnanometer Magnetic Storage Bits
R. Xiao, D. Fritsch, M. D. Kuz'min, K. Koepernik, H. Eschrig, M. Richter, K. Vietze, G. Seifert
Phys. Rev. Lett. 103 (2009) 187201
Hydrogen storage in 1D nanotube-like channels metal-organic frameworks: Effects of free volume and heat of adsorption on hydrogen uptake
B. Assfour, G. Seifert
International Journal of Hydrogen Energy 34 (2009) 8135-8143
ELNES study of chemical solution deposited SrO(SrTiO3)n Ruddlesden-Popper films: Experiment and simulation
T. Riedl, T. Gemming, T. Weissbach, G. Seifert, E. Gutmann, M. Zschornak, D.C. Meyer, S. Gemming
Ultramicroscopy 110 (2009) 26-32
The role of homophase interfaces on transport properties in structured materials
S. Gemming, T. Kunze, K. Morawetz, V. Pankoke, R. Luschtinetz, G. Seifert
Eur. Phys. J. Special Topics 177 (2009) 83-101
Nanoseashells and Nanooctahedra of MoS2: Routes to Inorganic Fullerenes
A.N. Enyashin, M. Bar-Sadan, J. Sloan, L. Houben, G. Seifert
Chemistry of Materials 21 (2009) 5627
Capillary Imbibition of PbI$_2$ Melt by Inorganic and Carbon Nanotubes
A. N. Enyashin, R. Kreizman, G. Seifert
J. Phys. Chem. C 113 (2009) 13664
Excitations
J.-O. Joswig
in: "Chemical Modelling - Applications and Theory", Vol. 6 (Ed.: Michael Springborg), The Royal Society of Chemistry (2009) 131-161
Computational Chemistry Workbook
T. Heine, J.-O. Joswig, A. 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
M. Rapacioli, F. Spiegelman, D. Talbi, T. Mineva, A. Goursot, T. Heine, G. Seifert
J. Chem. Phys. 130 (2009) 244304
One-dimensional (Mo₃S₃)n clusters: Building blocks of clusters materials and ideal nanowires for molecular electronics
S. Gemming, G. Seifert, N. Bertram, T. Fischer, M. Götz, G. Ganteför
Chem. Phys. Lett. 474 (2009) 127
Adsorption of Phosphonic Acid at the TiO2 Anatase (101) and Rutile (110) Surfaces
R. Luschtinetz, J. Frenzel, T. Milek, G. Seifert
J. Phys. Chem. C 113 (2009) 5730
Density-Functional Based Tight-Binding: an Approximate DFT Method
A. F. Oliveira, G. Seifert, T. Heine, H. A. Duarte
J. Braz. Chem. Soc. 20, No. 7 (2009) 1193-1205
Transport and noise in organic field-effect devices
K. Morawetz, S. Gemming, R. Luschtinetz, T. Kunze, P. Lipavsky, L.M. Eng, G. Seifert, V. Pankoke, P. Milde
Phys. Rev. B 79 (2009) 085405
Trends in the properties of selected metal-organic framework structures: a theoretical study
A. Kuc, J.-O. Joswig, A.N. Enyashin, G. Seifert
in: 'Materials issues in a hydrogen economy', Eds. P. Jena, A. Kandalam, Q. Sun, World Scientific (2009)
Aspects of the proton-transfer in liquid phosphonic acid
J.-O. Joswig, G. Seifert
J. Phys. Chem. B 113 (2009) 8475
Stability and electronic properties of rhenium sulphide nanotubes
A. N. Enyashin, I. Popov, G. Seifert
Phys. Status Sol. B 246 (2009) 114
Recent Proggress in the Study of Inorganic Nanotubes and Fullerene-Like Structures
R. Tenne, G. Seifert
Annu. Rev. Mater. Res. 39 (2009) 2.1

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 112 (2008) 9437
Electronic and transport properties of contacts between molybdenum sulfide nanowires and gold electrodes
I. Popov, A. Pecchia, S. Okano, N. Ranjan, A. Di Carlo, G. Seifert
Applied Physics Letters 93 (2008) 083115
Atom by atom: HRTEM insights into inorganic nanotubes and fullerene-like structures
M. Bar Sadan, L. Houben, A. N. Enyashin, G. Seifert, R. Tenne
PNAS 105 (2008) 15643
H2 Adsorption in Metal-Organic Frameworks: Dispersion or Electrostatic Interactions?
A. Kuc, T. Heine, G. Seifert, H. Duarte
Chem. Eur. J. 14 (2008) 6597
Fullerene-like Mo(W)1-xRexS2 Nanoparticles
F. L. Deepal, R. Popovitz-Biro, Y. Feldman, H. Cohen, A. Enyashin, G. Seifert, R. Tenne
Chem. Asian J. 3 (2008) 1568
Toward Atomic-Scale Bright-Field Electron Tomography for the Study of Fullerene-like Nanostructures
M. Bar Sadan, L. Houben, S. G. Wolf, A. Enyashin, G. Seifert, R. Tenne, K. Urban
Nano Letters 8 (2008) 891
On the natur of the interaction between H2 and Metal-Organic Frameworks
A. Kuc, T. Heine, G. Seifert, H. Duarte
Theor. Chem. Acc. 120 (2008) 543
Ab-initio calculation of exchange interactions in YMnO3
P. Novak, I. Chaplygin, G. Seifert, S. Gemming, R. Laskowski
Comp. Mat. Science 44 (2008) 79
Current without external bias and diode effect in shuttling transport of nanoshafts
K. Morawetz, S. Gemming, R. Luschtinetz, L. M. Eng, G. Seifert, A. Kenfack
New Journal of Physics 10 (2008) 103014
The influence of C2 dimers on the stability of Ti_mC_n metcar clusters
J.-O. Joswig, M. Springborg
J. Chem. Phys. 129 (2008) 134311
The physics of explosive chemistry
G. Seifert
Nature Physics 4 (2008) 12-13
Inorganic Nanotubes and Fullerene-Like Structures (IF)
R. Tenne, M. Remskar, A. Enyashin, G. Seifert
Topics Appl. Physics 111 (2008) 631-671
Adsorption of phosphonic and ethylphosphonic acid on aluminum oxide surfaces
R. Luschtinetz, A. F. Oliveira, J. Frenzel, J.-O. Joswig, G. Seifert, H. A. Duarte
Surface Science 602 (2008) 1347
Theoretical studies of structural, energetic, and electronic properties of clusters
M. Springborg, Y. Dong, V. G. Grigoryan, V. Tevekeliyska, D. Alamanova, E. Kasabova, S. Roy, J.-O. Joswig, A. M. Asaduzzaman
Z. Phys. Chem. 222 (2008) 387
Photo-absorption in sodium clusters on the basis of time-dependent density-functional theory
J.-O. Joswig, L. O. Tunturivuori, R. M. Nieminen
J. Chem. Phys. 128 (2008) 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. 128 (2008) 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. 346 (2008) 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. 129 (2008) 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. 252 (2008) 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 129 (2008) 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. 129 (2008) 224312
Atomic-Scale Structure of Mo6S6 Nanowires
J. Kibsgaard, A. Tuxen, M. Levisen, E. Lægsgaard, S. Gemming, G. Seifert, J. V. Lauritsen, F. Besenbacher
Nano Letters 8 (2008) 3928
Electromechanical Switch Based on Mo6S6 Nanowires
I. Popov, S. Gemming, S. Okano, N. Ranjan, G. Seifert
Nano Letters 8 (2008) 4093
Nanolubrication: How Do MoS2-Based Nanostructures Lubricate?
M. Stefanov, A. N. Enyashin, T. Heine, G. Seifert
J. Phys. Chem. C 112 (2008) 17764
Torsional Stick-Slip Behavior in WS2 Nanotubes
K.S. Nagapriya, O. Goldbart, I. Kaplan-Ashiri, G. Seifert, R. Tenne, E. Joselevich
Phys. Rev. Lett. 101 (2008) 195501
New Insights into the Mechanism of Enzymatic Clorination of Tryptophan
S. Flecks, E. P. Patallo, X. Zhu, A. J. Ernyei, G. Seifert, A. Schneider, C. Dong, J. H. Naismith, K.-H. van Pée
Angew. Chem. Intl. Ed. 47 (2008) 1
Quantum Molecular Dynamic Simulation of Proton Conducting Materials / Series: Topics in Applied Physics
G. Seifert, S. Hazebroucq, W. Münch
Device and Materials Modeling in PEM Fuel Cells, S.J. Paddison Ed., Springer Verlag 113 (2008) 415

2007

Modelling ferroic functional elements
S. Gemming, R. Luschtinetz, W. Alsheimer, G. Seifert, Ch. Loppacher, L.M. Eng
J. Computer-Aided Mater Des 14 (2007) 211-218
Self-assembly of Mo6S8 clusters on the Au(111) surface
I. Popov, T. Kunze, S. Gemming, G. Seifert
Eur. Phys. J. D 45 (2007) 439-446
Structural, electronic and optical properties of cadmium sulfide nanoparticles
J. Frenzel
PhD Thesis (2007)
Nanosized allotropes of molybdenum disulfide
A.N. Enyashin, S. Gemming, G. Seifert
Eur. Phys. J. Special Topics 149 (2007) 103-125
Titanium oxide fullerenes:electronic structure and basic trends in their stability
A.N. Enyashin, G. Seifert
Phys. Chem. Chem. Phys. 9 (2007) 5772-5775
Unique Structural and Transport Properties of Molybdenum Chalcohalide Nanowires
I. Popov, T. Yang, S. Berber, G. Seifert, D. Tomanek
Phys. Rev. Lett. 99 (2007) 085503
Formation, Structure, and Polymorphism of Novel Lowest-Dimensional AgI Nanoaggregates by Encapsulation in Carbon Nanotubes
M. Baldoni, S. Leoni, A. Sgamellotti, G. Seifert, F. Mercuri
Small 3 (2007) 1730-1734
Imogolite Nanotubes: Stability, Electronic, and Mechanical Properties
L. Guimaraes, A. N. Enyashin, J. Frenzel, T. Heine, H. A. Duarte, G. Seifert
ASC NANO 1 (2007) 362-368
Size-, morphological- and thermally induced phase transformations in boron-nitrogen nanowires
V.V. Ivanovskaya, A. Zobelli, G. Seifert, A.L. Ivanovskii
JETP Lett. 85 (2007) 626-631
Extending the scope of, in silico experiments: Theoretical approaches for the investigation of reaction mechanisms, nucleation events and phase transitions
D. Zahn, O. Hochrein, A. Kawska, G. Seifert, Y. Grin, R. Kniep, S. Leoni
Sci. Tech. Adv. Mater. 8 (2007) 434
Curvature effects of nitrogen on graphitic sheets: Structures and energetics
J. Mandumpal, S. Gemming, G. Seifert
Chem. Phys. Lett. 447 (2007) 115-120
Polymorphism in ferroic functional elements
S. Gemming, R. Luschtinetz, I. Chaplygin, G. Seifert, C. Loppacher, L.M. Eng, T. Kunze, C. Olbrich
Eur. Phys. J. Special Topics 149 (2007) 145-171
Size-dependent structural and electronic properties of Ti_n clusters (n<100)
J.-O. Joswig, M. Springborg
J. Phys.: Condens. Matter 19 (2007) 106207
Structure and stability of molybdenum sulfide fullerenes
A.N. Enyashin, S. Gemming, M. Bar-Sadan, R. Popovitz-Biro, S.Y. Hong, Y. Prior, R. Tenne, G. Seifert
Angew. Chem. Intl. Ed. 46 (2007) 623
Metal-Organic Frameworks: Structural, Energetic, Electronic, and Mechanical Properties
A. Kuc, A. Enyashin, G. Seifert
J. Phys. Chem. B 111 (28) (2007) 8179 - 8186
Optical Excitations in Cadmium Sulfide Nanoparticle
J. Frenzel, J.-O. Joswig, G. Seifert
J. Phys. Chem. C 111 (2007) 10761 - 10770
Microscopic Investigation of Shear in Multiwalled Nanotube Deformation
I. Kaplan-Ashiri, S. R. Cohen, N. Apter, Y. Wang, G. Seifert, H. D. Wagner, R. Tenne
J. Phys. Chem. C 111 (24) (2007) 8432 - 8436
DNA-wrapped carbon nanotubes
A.N. Enyashin, S. Gemming, G. Seifert
Nanotechnology 18 (2007) 245702
Structural and Electronic Properties of Mo6S8 Clusters Deposited on a Au(111) Surface
I. Popov, S. Gemming, G. Seifert
Phys. Rev. B 75 (2007) 245436
Properties of the phosphonic-acid molecule and the proton transfer in the phosphonic-acid dimer
J.-O. Joswig, S. Hazebroucq, G. Seifert
Journal of Molecular Structure: THEOCHEM 816 (2007) 119 - 123
Treatment of Collinear and Noncollinear Electron Spin within an Approximate Density Functional Based Method
C. Köhler, T. Frauenheim, B. Hourahine, G. Seifert, M. Sternberg
J. Phys. Chem. 111 (26) (2007) 5622 - 5629
Tight-Binding Density Functional Theory: Approximate Kohn-Sham DFT Scheme
G. Seifert
J. Phys. Chem. A 111 (26) (2007) 5609 - 5613
Microstructure and low-temperature hydrogen storage capacity of ball-milled graphite
M. Hentsche, H. Hermann, D. Lindackers, G. Seifert
International Journal of Hydrogen Energy 32 (2007) 1530 -1536
Car-Parrinello treatment for an approximate density-functional theory method
M. Rapacioli, R. Barthel, T. Heine, G. Seifert
J. Chem. Phys. 126 (2007) 124103-1 - 124103-7
3d metal nanowires and clusters inside carbon nanotubes: Structural, electronic, and magnetic properties
V. V. Ivanovskaya, C. Köhler, G. Seifert
Phys. Rev. B 75 (2007) 075410-1 - 075410-7
Hydrogen Sieving and Storage in Fullerene Intercalated Graphite
A. Kuc, L. Zhechkov, S. Patchkovskii, G. Seifert, T. Heine
Nano Letters 7, No. 1 (2007) 1 - 5
Catalysts on the edge - Nanoplatelets of molybdenum sulphide have catalytically active sites along their edges that are promising for desulphurizing fuels
S. Gemming, G. Seifert
nature nanotechnology 2 (2007) 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. 105 (2007) 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. 126-140 (2007) 245

2006

Structure and stability of molybdenum sulfide fullerenes
M. Bar-Sadan, A.N. Enyashin, S. Gemming, R. Popovitz-Biro, S.Y. Hong, Y. Prior, R. Tenne, G. Seifert
J. Phys. Chem. B 110 (2006) 25399
Stability and electronic properties of single-walled gamma-AlO(OH) nanotubes
A.N. Enyashin, A.L. Ivanovskii, G. Seifert
Mendeleev Communications 16 (2006) 292
C₂₈ fullerites - Structure, electronic properties and intercalates
A. N. Enyashin, S. Gemming, T. Heine, G. Seifert, L. Zhechkov
Phys. Chem. Chem. Phys. 8 (2006) 3320-3325
Structure, stability and electronic properties of the composite Mo_1-xNb_xS₂ nanotubes
V. V. Ivanovskaya, T. Heine, S. Gemming, G. Seifert
phys. stat. sol. (b) 243 (2006) 1757-1764
Theoretical study of the propagation barrier of ethylene polymerization with TiR₂ (R
H. A. de Abreu, W. B. de Almeida, H. A. Duarte, G. Fischer, T. Heine, G. Merino, G. Seifert
J. Mol. Struc. (THEOCHEM) 762 (2006) 9-15
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) 762 (2006) 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 103 (2006) 523-528
Physisorption of N₂ on graphene platelets: An ab initio study.
L. Zhechkov, T. Heine, G. Seifert
Int. J. Quantum Chem. 106 (2006) 1375-1382
Orbital hardness tensors from Hydrogen through Xenon fromKohn-Sham perturbed orbitals
T. Mineva, T. Heine
Int. J. Quantum Chem. 106 (2006) 1396-1405

2005

Structure, stability and electronic properties of TiO2 nanostructures
A.N. Enyashin, G. Seifert
Phys. Stat. Sol. B 242 (2005) 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 158 (2005) 655-662
Description of Electron Delocalization via the Analysis of Molecular Fields
G. Merino, A. Vela, T. Heine
Chem. Rev. 105 (2005) 3812-3841
The magnetic shielding function of molecules and pi electron delocalization
T. Heine, C. Corminboeuf, G. Seifert
Chem. Rev. 105 (2005) 3889-3910
DFTxTB - a unified quantum-mechanical hybrid method
H. A. Duarte, T. Heine, G. Seifert
Theor. Chem. Acc. 114 (2005) 68-75
Density-functional-based molecular-dynamics simulations of molten salts
S. Hazebroucq, G. S. Picard, C. Adamo, T. Heine, S. Gemming, G. Seifert
J. Chem. Phys. 123 (2005) 134510
The Effects of Organisation, Embedding and Surfactants on the Properties of Cadmium Chalcogenide (CdS, CdSe and CdS/CdSe) Semiconductor Nanoparticles
J. Frenzel, J.-O. Joswig, P. Sarkar, G. Seifert, M. Springborg
Eur. J. Inorg. Chem. 18 (2005) 3585 - 3596
An Efficient A Posteriori Treatment for Dispersion Interaction in Density Functional-Based Tight Binding
L. Zhechkov, T. Heine, S. Patchkovskii, G. Seifert, H. A. Duarte
J. Chem. Theory Comp. 1 (2005) 841-847
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 109 (2005) 7068-7072
Hyperdiamond and hyperlonsdaleit : Possible crystalline phases offullerene C₂₈.
G. Seifert, A. N. Enyashin, T. Heine
Phys. Rev. B 72 (2005) 12102
Graphene nanostructures as tunable storage media for molecular hydrogen
S. Patchkovskii, J. S. Tse, S N. Yurchenko, L. Zhechkov, T. Heine, G. Seifert
Proc. Nat. Acad. Sci. USA 102 (2005) 10439 10444
Planar Tetracoordinate Carbons in Cyclic Hydrocarbons
N. Perez, T. Heine, R. Barthel, G. Seifert, A. Vela, M. A. Mendez-Rojas, G. Merino
Organic Letters 7 (2005) 1509-1512
Direct Tensile Tests of Individual WS₂ Nanotubes
I. Kaplan-Ashiri, S. R. Cohen, K. Gartsman, R. Rosentsveig, V. Ivanovskaya, T. Heine, G. Seifert, H. D. Wagner, R. Tenne
Materials Science Forum 475-579 (2005) 4097-4102
Molecular Dynamics Study of the Mechanical and Electronic Properties of Carbon Nanotubes
V. V. Ivanovskaya, N. Ranjan, T. Heine, G. Merino, G. Seifert
Small 1 (2005) 399-402
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 175 (2005) 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 631 (6-7) (2005) 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 80 (2004) 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. 126 (2004) 16160-16169
D_5h C₅₀ fullerene: A building block for oligomers and solids?
L. Zhechkov, T. Heine, G. Seifert
J. Phys. Chem. A 108 (2004) 11733-11739
The Induced Magnetic Field in Cyclic Molecules
G. Merino, T. Heine, G. Seifert
Chemistry Eur. J. 10 (2004) 4367-4371
13C NMR fingerprint characterises time-averaged structure of Sc₃N@C₈₀ endohedral fullerene
T. Heine, K. Vietze, G. Seifert
Magn. Res. Chem. 42 (2004) 199-201
Hydrogen storage by physisorption on nanostructured graphite platelets
T. Heine, L. Zhechkov, G. Seifert
Phys. Chem. Chem. Phys. 6 (2004) 980-984
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. 126 (2004) 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. 126 (2004) 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 19(02) (2004) 454-459
Induced magnetic fields in aromatic [n]-annulenes - interpretation of NICS tensor components
C. Corminboeuf, T. Heine, P. v. R. Schleyer, G. Seifert
Phys. Chem. Chem. Phys. 6 (2004) 273-276
Tunable Discotic Building Blocks for Liquid Crystalline Displays
S. Gemming, M. Schreiber, W. Thiel, T. Heine, G. Seifert, H. A. de Abreu, H. A. Duarte
J. Luminescence 108 (2004) 143-147
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. 10 (2004) 963-970
Electronic Structure of Ga-84 Cluster Compounds
J. Frenzel, S. Gemming, G. Seifert
Phys. Rev. B 70 (23) (2004) 235404
Efficient computation of density-functional orbitally resolved reactivity indices
T. Heine, T. Mineva
J. Phys. Chem. A 108 (2004) 11086-11091

2003

Molekulare Bewegung
G. Fischer, S. Gemming, T. Heine, G. Seifert, K. Vietze
Wiss. Z. Techn. Univers. Dresden 52 (2003) 11
Do All-Metal Antiaromatic Clusters Exist?
Z. Chen, C. Corminboeuf, T. Heine, J. Bohman, P. v. R. Schleyer
J. Am. Chem. Soc. 125 (2003) 13930-13931
Analysis of Aromatic Delocalization: Individual Molecular Orbital Contributions to Nucleus-Independent Chemical Shifts
T. Heine, P. v. R. Schleyer, C. Corminboeuf, G. Seifert, R. Reviakine, J. Weber
J. Phys. Chem. A 107 (2003) 6470
Influence of Dynamics on the Structure and NMR Chemical Shift of a Zeolite Precursor
S. Krishnamurty, T. Heine, A. Goursot
J. Phys. Chem. B 107 (2003) 5728
The Change of Aromaticity along a Diels-Alder Reaction Path
C. Corminboeuf, T. Heine, J. Weber
Org. Lett. 5 (2003) 1127
Nuclear magnetic resonance chemical shifts and paramagnetic field modifications in La₂CuO₄
S. Renold, T. Heine, J. Weber, P. F. Meier
Phys. Rev. B 67 (2003) 024501
Sigma Antiaromaticity in Cyclobutane, Cubane, andOther Molecules with Saturated Four-Memebered Rings
D. Moran, M. Manoharan, T. Heine, P. v. R. Schleyer
Org. Lett. 5 (2003) 23
Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals
C. Corminboeuf, T. Heine, J. Weber
Phys. Chem. Chem. Phys 5 (2003) 246
Optical properties of Cadmium Sulfide clusters
J.-O. Joswig, G. Seifert, Th. Niehaus, M. Springborg
J. Phys. Chem. B 107 (2003) 2897
The Properties of Boron-Carbide Nanotubes
O. Ponomarenko, M.W. Radny, P.V. Smith, G. Seifert
Phys.. Rev. B 67 (2003) 125401

2002

Ab intio many calculations of static dipole polarizabilities of linear carbon chains and chainlike boron clusters
A. Abdurahman, A. Shukla, G. Seifert
Phys. Rev. B 66 (2002) 155423
SiO₂ Coated Carbon Nanotubes: theory and experiment
T. Seeger, Th. Köhler, Th. Frauenheim, N. Grobert, M. Terrones, G. Seifert, M. Rühle
Z. Metallkd. 93 (2002) 455
Calculation of Excitation of Organic Chromophores: A Critical Evaluation
J. Fabian, L.A. Diaz, G. Seifert, T. Niehaus
J. of Mol. Struc. - THEOCHEM 594 (2002) 40
Scannung Tunneling Microscopy Study of WS₂ Nanotubes
L. Scheffler, R. Rosentzveig, A. MArgolin, R. Popovitz-Biro, G. Seifert, S.R. Cohen, R. Tenne
Phys. Chem. Chem. Phys. 4 (2002) 2095
Atomistic simulations of complex materials: ground-state and excited-state properties
Th. Frauenheim, G. Seifert, M. Elstner, T.A. Niehaus, C. Köhler, M. Amkreutz, M. Sternberg, Z. Hajnal, A. di Carlo, S. Suhai
J. Phys. C 14 (2002) 3015
On the Stability of Metal Chalcogenide Nanotubes
G. Seifert, Th. Köhler, R. Tenne
J. Phys. Chem. B B 106 (2002) 2497
Theoretical tools for transport in molecular nanostructures
A. di Carlo, M. Gheorghe, P. Lugli, M. Sternberg, G. Seifert, Th. Frauenhein
Phys. B 314 (2002) 86
Scanning the Potential Energy of Iron Clusters: a Novel Search Strategy
P. Bobadova-Parvanova, S. Srinivas, M. Horoi, C. Köhler, G. Seifert
J. Chem. Phys. 116 (2002) 3576
Nanotube Composites: Novel SiO₂ Coated Carbon Nanotubes
T. Seeger, Th. Köhler, Th. Frauenheim, N. Grobert, M. Rühle, M. Terrones, G. Seifert
Chem. Comm. 34 (2002)

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Antje Völkel
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TU Dresden
Fakultät Chemie und Lebensmittelchemie
Professur für Theoretische Chemie
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TU Dresden
FakultätChemie und Lebensmittelchemie
Professur für Theoretische Chemie
Bergstraße 66c
01062 Dresden

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