Thomas Frauenheim
Thomas Frauenheim
Professor für Computational Materials Science
Verified email at bccms.uni-bremen.de
TitleCited byYear
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
31621998
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
20181995
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
12312007
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
10562001
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
6971996
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
5992000
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
5822001
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
5752002
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
5502013
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
5132000
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
4962014
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
4252010
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, 2014
3502014
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
3231997
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
3112000
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
3011998
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
2902001
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
2772001
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
2771997
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
2712001
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Articles 1–20