Concepedia

Mechanism of addition-fragmentation reaction of thiocarbonyls compounds in free radical polymerization. A DFT study

Nadjia Latelli, Nadia Ouddaï, Michel Arotçaréna, Philippe Chaumont, Pierre Mignon, Henry Chermette

Computational and Theoretical Chemistry · 2013 · 11 citations · 35 references

DOI

Concepts

References

35

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

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

, , +13

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

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

, , +16

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

Takeshi Yanai, David P. Tew, Nicholas C. Handy · Chemical Physics Letters · 2004 · 14.8K citations

, , +12

Absolute hardness: companion parameter to absolute electronegativity

Robert G. Parr, Ralph G. Pearson · Journal of the American Chemical Society · 1983 · 7.8K citations

, , +6