화학공학소재연구정보센터
Chemical Physics Letters, Vol.502, No.1-3, 1-13, 2011
Applications and validations of the Minnesota density functionals
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.