Gotthard Seifert
Gotthard Seifert
Professor für Theoretische Chemie,TU Dresden
Adresse e-mail validée de chemie.tu-dresden.de
TitreCitée parAnnée
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
M Elstner, D Porezag, G Jungnickel, J Elsner, M Haugk, T Frauenheim, ...
Physical Review B 58 (11), 7260, 1998
31341998
Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon
D Porezag, T Frauenheim, T Köhler, G Seifert, R Kaschner
Physical Review B 51 (19), 12947, 1995
20061995
Calculations of molecules, clusters, and solids with a simplified LCAO‐DFT‐LDA scheme
G Seifert, D Porezag, T Frauenheim
International journal of quantum chemistry 58 (2), 185-192, 1996
6951996
A self‐consistent charge density‐functional based tight‐binding method for predictive materials simulations in physics, chemistry and biology
T Frauenheim, G Seifert, M Elsterner, Z Hajnal, G Jungnickel, D Porezag, ...
physica status solidi (b) 217 (1), 41-62, 2000
5972000
Atomistic simulations of complex materials: ground-state and excited-state properties
T Frauenheim, G Seifert, M Elstner, T Niehaus, C Köhler, M Amkreutz, ...
Journal of Physics: Condensed Matter 14 (11), 3015, 2002
5722002
Graphene nanostructures as tunable storage media for molecular hydrogen
S Patchkovskii, ST John, SN Yurchenko, L Zhechkov, T Heine, G Seifert
Proceedings of the National Academy of Sciences 102 (30), 10439-10444, 2005
5452005
Structure and electronic properties of MoS 2 nanotubes
G Seifert, H Terrones, M Terrones, G Jungnickel, T Frauenheim
Physical Review Letters 85 (1), 146, 2000
5072000
Induced magnetic fields in aromatic [n]-annulenes—interpretation of NICS tensor components
C Corminboeuf, T Heine, G Seifert, P von Rague Schleyer, J Weber
Physical Chemistry Chemical Physics 6 (2), 273-276, 2004
4232004
Designing electrical contacts to MoS 2 monolayers: a computational study
I Popov, G Seifert, D Tománek
Physical review letters 108 (15), 156802, 2012
4162012
The diffusion mechanism of an excess proton in imidazole molecule chains: first results of an ab initio molecular dynamics study
W Münch, KD Kreuer, W Silvestri, J Maier, G Seifert
Solid State Ionics 145 (1-4), 437-443, 2001
3042001
Electron knock-on cross section of carbon and boron nitride nanotubes
A Zobelli, A Gloter, CP Ewels, G Seifert, C Colliex
Physical Review B 75 (24), 245402, 2007
2802007
New Route for Stabilization of 1T-WS2 and MoS2 Phases
AN Enyashin, L Yadgarov, L Houben, I Popov, M Weidenbach, R Tenne, ...
The Journal of Physical Chemistry C 115 (50), 24586-24591, 2011
2772011
Tight-binding approach to time-dependent density-functional response theory
TA Niehaus, S Suhai, F Della Sala, P Lugli, M Elstner, G Seifert, ...
Physical Review B 63 (8), 085108, 2001
2762001
An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding
L Zhechkov, T Heine, S Patchkovskii, G Seifert, HA Duarte
Journal of Chemical Theory and Computation 1 (5), 841-847, 2005
2732005
Boron-nitrogen analogues of the fullerenes: electronic and structural properties
G Seifert, PW Fowler, D Mitchell, D Porezag, T Frauenheim
Chemical physics letters 268 (5-6), 352-358, 1997
2731997
A hydrogen storage mechanism in single-walled carbon nanotubes
SM Lee, KH An, YH Lee, G Seifert, T Frauenheim
Journal of the American Chemical Society 123 (21), 5059-5063, 2001
2682001
On the mechanical behavior of WS2 nanotubes under axial tension and compression
I Kaplan-Ashiri, SR Cohen, K Gartsman, V Ivanovskaya, T Heine, G Seifert, ...
Proceedings of the National Academy of Sciences 103 (3), 523-528, 2006
2402006
A self‐consistent charge density‐functional based tight‐binding scheme for large biomolecules
M Elstner, T Frauenheim, E Kaxiras, G Seifert, S Suhai
physica status solidi (b) 217 (1), 357-376, 2000
2302000
Pentagon adjacency as a determinant of fullerene stability
E Albertazzi, C Domene, PW Fowler, T Heine, G Seifert, C Van Alsenoy, ...
Physical Chemistry Chemical Physics 1 (12), 2913-2918, 1999
2181999
The induced magnetic field in cyclic molecules
G Merino, T Heine, G Seifert
Chemistry–A European Journal 10 (17), 4367-4371, 2004
2102004
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