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Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni. [electronic resource] by
- Zheng, Guishan
- Witek, Henryk A
- Bobadova-Parvanova, Petia
- Irle, Stephan
- Musaev, Djamaladdin G
- Prabhakar, Rajeev
- Morokuma, Keiji
- Lundberg, Marcus
- Elstner, Marcus
- Köhler, Christof
- Frauenheim, Thomas
Producer: 20151205
In:
Journal of chemical theory and computation vol. 3
Availability: No items available.
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