期刊
CHEMICAL PHYSICS LETTERS
卷 502, 期 1-3, 页码 1-13出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2010.11.060
关键词
-
资金
- National Science Foundation
- Air Force Office of Scientific Research
We discuss and review selected recent applications and validations of the Minnesota density functionals, especially the M06 family, emphasizing nanochemistry, organic, inorganic, and biological chemistry, and catalysis and highlighting the broad accuracy of these functionals as compared to previous popular functionals for thermochemistry, kinetics, and noncovalent interactions. (C) 2010 Published by Elsevier B. V.
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