SCC-DFTB Parametrization for Boron and Boranes
Article
Grundkötter-Stock, Bernhard, Bezugly, Viktor, Kunstmann, Jens
, Cuniberti, Gianaurelio , Frauenheim, Thomas and Niehaus, Thomas A.
(2012)
SCC-DFTB Parametrization for Boron and Boranes.
Journal of Chemical Theory and Computation 8 (3), pp. 1153-1163.
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| Item type | Article | ||||
| Journal or Publication Title | Journal of Chemical Theory and Computation | ||||
| Publisher | AMER CHEMICAL SOC | ||||
| Place of Publication | WASHINGTON | ||||
| Volume | 8 | ||||
| Number of Issue or Book Chapter | 3 | ||||
| Page Range | pp. 1153-1163 | ||||
| Date | 2012 | ||||
| Date of publication | 19 Dec 2024 09:42 | ||||
| Institutions | Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Thomas Niehaus | ||||
| Identification Number |
| ||||
| Keywords | DENSITY-FUNCTIONAL THEORY; AB-INITIO; BARE BORON; RHOMBOHEDRAL BORON; COMPLEX MATERIALS; CRYSTAL-STRUCTURE; ELEMENTAL BORON; CLUSTERS; NANOTUBES; TRANSITION; | ||||
| Dewey Decimal Classification | 500 Science > 530 Physics | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Yes | ||||
| Item ID | 63978 |
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