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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
39901998
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
23411995
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
17232007
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
11792001
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
8442014
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
8361996
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
6922000
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
6642001
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
6522002
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
5962000
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
5492010
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
3741997
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
3732001
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
3711998
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ...
The Journal of chemical physics 152 (12), 124101, 2020
3522020
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
3372000
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
3361997
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
3272001
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
2961999
Accurate defect levels obtained from the HSE06 range-separated hybrid functional
P Deák, B Aradi, T Frauenheim, E Janzén, A Gali
Physical Review B 81 (15), 153203, 2010
2922010
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Articles 1–20