Follow
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
46141998
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
25941995
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
19312007
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
12452001
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
10302014
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
9701996
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
B Hourahine, B Aradi, V Blum, F Bonafe, A Buccheri, C Camacho, ...
The Journal of chemical physics 152 (12), 2020
9152020
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
7422000
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
7152001
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
7072002
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
6652000
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—Condensed Matter and Materials Physics 81 (4), 041307, 2010
6522010
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
4502001
Accurate defect levels obtained from the HSE06 range-separated hybrid functional
P Deák, B Aradi, T Frauenheim, E Janzén, A Gali
Physical Review B—Condensed Matter and Materials Physics 81 (15), 153203, 2010
4022010
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
3861997
Two-Dimensional Cu2Si Monolayer with Planar Hexacoordinate Copper and Silicon Bonding
LM Yang, V Bacic, IA Popov, AI Boldyrev, T Heine, T Frauenheim, E Ganz
Journal of the American Chemical Society 137 (7), 2757-2762, 2015
3842015
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
3821997
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
3781998
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
3572000
Non-Markovian quantum processes: Complete framework and efficient characterization
FA Pollock, C Rodríguez-Rosario, T Frauenheim, M Paternostro, K Modi
Physical Review A 97 (1), 012127, 2018
3502018
The system can't perform the operation now. Try again later.
Articles 1–20