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 |
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 |
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 |
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 |
Phosphorene as a Superior Gas Sensor: Selective Adsorption and Distinct I–V Response L Kou, T Frauenheim, C Chen The journal of physical chemistry letters 5 (15), 2675-2681 |
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 |
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) |
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 |
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 |
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 |
Structure and electronic properties of MoS 2 nanotubes G Seifert, H Terrones, M Terrones, G Jungnickel, T Frauenheim Physical Review Letters 85 (1), 146 |
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 |
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 |
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 |
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 |
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 |
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 |
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 |
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 |
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 |
