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Accurate Hydrogen Bond Energies within the Density Functional Tight Binding Method
Dominguez, A., Niehaus, Thomas A.
and Frauenheim, Th.
(2015)
Accurate Hydrogen Bond Energies within the Density Functional Tight Binding Method.
The Journal of Physical Chemistry A 119, p. 3535.
Date of publication of this fulltext: 02 Apr 2015 13:58
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| Item type | Article | ||||
| Journal or Publication Title | The Journal of Physical Chemistry A | ||||
| Publisher: | AMER CHEMICAL SOC | ||||
|---|---|---|---|---|---|
| Place of Publication: | WASHINGTON | ||||
| Volume: | 119 | ||||
| Page Range: | p. 3535 | ||||
| Date | 12 March 2015 | ||||
| Institutions | Physics > Institute of Theroretical Physics | ||||
| Identification Number |
| ||||
| Keywords | SCC-DFTB METHOD; WATER CLUSTERS; ELECTRONIC-STRUCTURE; COMPLEX MATERIALS; SIMULATIONS; PARAMETRIZATION; IMPLEMENTATION; (H2O)(16); BENCHMARK; SYSTEMS; | ||||
| 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 | 31580 |
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