Applications and validations of the Minnesota density functionals

被引：668

作者：

Zhao, Yan ^{[3
]}

Truhlar, Donald G. ^{[1
,2
]}

机构：

[1] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA

[2] Univ Minnesota, Inst Supercomp, Minneapolis, MN 55455 USA

[3] Hewlett Packard Corp, HP Labs, Commercial Print Engine Lab, Palo Alto, CA 94304 USA

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 502卷 / 1-3期

基金：

美国国家科学基金会;

关键词：

GENERALIZED-GRADIENT-APPROXIMATION; N-HETEROCYCLIC CARBENE; EMPIRICAL DISPERSION CORRECTIONS; ELECTRONIC-STRUCTURE METHODS; MAIN-GROUP THERMOCHEMISTRY; BOND-LENGTH ALTERNATION; NONCOVALENT INTERACTIONS; GAS-PHASE; HARTREE-FOCK; INTERACTION ENERGIES;

D O I：

10.1016/j.cplett.2010.11.060

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：1 / 13

页数：13

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