Concepedia

Effect of electron-withdrawing group on the [3,3]-sigmatropic rearrangements of 1,5-enynes, 1,5-diynes and 1,2-diene-5-ynes: A theoretical study

Yuanzhi Xia, Fengying Zhou, Yahong Li, Wu Li

Journal of Molecular Structure THEOCHEM · 2009 · 10 citations · 62 references

DOI

References

62

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

Axel D. Becke · The Journal of Chemical Physics · 1993 · 101.1K citations

, , +13

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 98.6K citations

, , +14

A new mixing of Hartree–Fock and local density-functional theories

Axel D. Becke · The Journal of Chemical Physics · 1993 · 16.2K citations

Harmonic Vibrational Frequencies:  An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

Anthony P. Scott, Leo Radom · The Journal of Physical Chemistry · 1996 · 6.6K citations

, , +16

Ab initio molecular orbital theory

J.N. Murrell · Journal of Organometallic Chemistry · 1986 · 2.2K citations

, , +4