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FractionalCharge Behavior and Band Gap Predictions with the XYG3 Type of DoublyHybrid Density Functionals.

Authors :
Su, Neil Qiang
Yang, Weitao
Mori-Sánchez, Paula
Xu, Xin
Source :
Journal of Physical Chemistry A; Oct2014, Vol. 118 Issue 39, p9201-9211, 11p
Publication Year :
2014

Details

Language :
English
ISSN :
10895639
Volume :
118
Issue :
39
Database :
Supplemental Index
Journal :
Journal of Physical Chemistry A
Publication Type :
Academic Journal
Accession number :
108582198
Full Text :
https://doi.org/10.1021/jp5029992