Concepedia

Quantification and origin of cooperativity: insights from density functional reactivity theory

Chunying Rong, Dongbo Zhao, Donghai Yu, Shubin Liu

Physical Chemistry Chemical Physics · 2018 · 56 citations · 65 references

DOI

Abstract

This work presents an approach to quantify cooperativity and appreciate its origin, whose effectiveness has been showcased by six examples.

References

65

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 Mathematical Theory of Communication

Claude E. Shannon · Bell System Technical Journal · 1948 · 78.4K citations

, , +17

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 39.7K citations

, , +17

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 · 29.2K citations · Full text

, , +16