Thomas Frauenheim
Thomas Frauenheim
Professor für Computational Materials Science
Verified email at bccms.uni-bremen.de
Title
Cited by
Cited by
Year
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
33781998
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
20981995
DFTB+, a sparse matrix-based implementation of the DFTB method
B Aradi, B Hourahine, T Frauenheim
The Journal of Physical Chemistry A 111 (26), 5678-5684, 2007
13972007
Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
M Elstner, P Hobza, T Frauenheim, S Suhai, E Kaxiras
The Journal of Chemical Physics 114 (12), 5149-5155, 2001
11012001
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
7301996
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
6242000
A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method
Q Cui, M Elstner, E Kaxiras, T Frauenheim, M Karplus
The Journal of Physical Chemistry B 105 (2), 569-585, 2001
6152001
Nuclear magnetic resonance spectroscopy on a (5-nanometer) 3 sample volume
T Staudacher, F Shi, S Pezzagna, J Meijer, J Du, CA Meriles, F Reinhard, ...
Science 339 (6119), 561-563, 2013
6142013
Phosphorene as a Superior Gas Sensor: Selective Adsorption and Distinct IV Response
L Kou, T Frauenheim, C Chen
The journal of physical chemistry letters 5 (15), 2675-2681, 2014
6072014
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
5952002
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
5372000
Oscillatory crossover from two-dimensional to three-dimensional topological insulators
CX Liu, HJ Zhang, B Yan, XL Qi, T Frauenheim, X Dai, Z Fang, SC Zhang
Physical review B 81 (4), 041307, 2010
4652010
A silicon carbide room-temperature single-photon source
S Castelletto, BC Johnson, V Ivády, N Stavrias, T Umeda, A Gali, ...
Nature materials 13 (2), 151-156, 2014
3942014
Theory of threading edge and screw dislocations in GaN
J Elsner, R Jones, PK Sitch, VD Porezag, M Elstner, T Frauenheim, ...
Physical review letters 79 (19), 3672, 1997
3321997
Deep acceptors trapped at threading-edge dislocations in GaN
J Elsner, R Jones, MI Heggie, PK Sitch, M Haugk, T Frauenheim, S Öberg, ...
Physical Review B 58 (19), 12571, 1998
3161998
Hydrogen adsorption and storage in carbon nanotubes
SM Lee, KS Park, YC Choi, YS Park, JM Bok, DJ Bae, KS Nahm, YG Choi, ...
Synthetic metals 113 (3), 209-216, 2000
3142000
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
3082001
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
3001997
Tight-binding molecular-dynamics simulation of impurities in ultrananocrystalline diamond grain boundaries
P Zapol, M Sternberg, LA Curtiss, T Frauenheim, DM Gruen
Physical Review B 65 (4), 045403, 2001
2992001
Stability and electronic structure of GaN nanotubes from density-functional calculations
SM Lee, YH Lee, YG Hwang, J Elsner, D Porezag, T Frauenheim
Physical Review B 60 (11), 7788, 1999
2781999
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