Concepedia

Theoretical study of H-atom abstraction by CH3OȮ radicals from aldehydes and alcohols: Ab initio and comprehensive kinetic modeling

Ruoyue Tang, Yu Han, Hao Chen, Bei Qu, Yang Li, Zhewen Lu, Z Xing, Song Cheng

Combustion and Flame · 2023 · 13 citations · 46 references

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46

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

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

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Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

Warren J. Hehre, R. Ditchfield, John A. Pople · The Journal of Chemical Physics · 1972 · 15.8K citations

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Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, <i>Z</i>=11–18

A. D. McLean, G. S. Chandler · The Journal of Chemical Physics · 1980 · 9.7K citations

, , +13

Quadratic configuration interaction. A general technique for determining electron correlation energies

John A. Pople, Martin Head‐Gordon, Krishnan Raghavachari · The Journal of Chemical Physics · 1987 · 4.5K citations

, , +17

The Penetration of a Potential Barrier by Electrons

Carl Eckart · Physical Review · 1930 · 2.4K citations

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