Concepedia

Theoretical kinetics analysis for ȮH radical addition to 1,3-butadiene and application to model prediction

Junfeng Bai, Carlo Cavallotti, Chong‐Wen Zhou

Combustion and Flame · 2020 · 15 citations · 45 references

DOI

Concepts

References

45

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Thom H. Dunning · The Journal of Chemical Physics · 1989 · 31.7K citations

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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

, , +17

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

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Gaussian-3 (G3) theory for molecules containing first and second-row atoms

Larry A. Curtiss, Krishnan Raghavachari, Paul C. Redfern et al. · The Journal of Chemical Physics · 1998 · 2.9K citations

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