Density‐functional thermochemistry. I. The effect of the exchange‐only gradient correctionChemical thermodynamicsChemical bondsGradient approximationsInformation and communication theoryPrevious work by the author on diatomic molecules and by others on polyatomic systems has revealed that...
Perspective on "Density functional thermochemistry. III. The role of exact exchange" Recent developments in density functional theory have transformed the entire field of quantum chemistry. This paper provides a perspective on Becke's landm... K Raghavachari - 《Theoretical Chemistry Accounts》 被引...
Assessment of density functional methods for thermochemistry of chromium oxo compounds and their application in a study of chromia–silica systemApplication, Theoretical or Mathematical/ chromium compoundsdensity functional theorydissociationgasessilicon compounds...
We present two new hybrid meta exchange- correlation functionals, called M06 and M06-2X. The M06 functional is parametrized including both transition metal
Density‐functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648–5652 (1993). Article ADS CAS Google Scholar Delley, B. An all‐electron numerical method for solving the local density functional for polyatomic molecules. J. Chem. Phys. 92, 508–517 (1990)....
Zhao Y, Truhlar DG (2008) The m06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four m06-class functionals and 12 other functionals. Theoret Chem Ac...
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37, 785 (1988). Article ADS CAS Google Scholar Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648–5652 (1993)....
Density functional theory study on the mechanism and thermochemistry of olefins addition to nickel dithiolenes 作者:Sun, Li-Li*; Zhang, Sheng-Fei; Han Qing-Zhen; Zhao Yue-Hong; Hao, Wen 来源:Molecular Simulation, 2011, 37(10): 813-823. ...
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elem... We present two new hybrid meta exchange- correlation functionals, called M06 and M06-2X. The M06 functional is parametrized including both tra...
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elem... We present two new hybrid meta exchange- correlation functionals, called M06 and M06-2X. The M06 functional is parametrized including both ...