Concepedia

Theoretical study on ESIPT mechanism of 2-acetylindan-1,3-dione in hexane and acetonitrile solvents

Qiang Wei, Qiao Zhou, Meiyu Zhao, Meixia Zhang, Peng Song

Journal of Luminescence · 2016 · 64 citations · 52 references

DOI

Concepts

References

52

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

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K 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 · 100.1K citations

, , +17

Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

Stanislav Miertuš, Eolo Scrocco, J. Tomasi · Chemical Physics · 1981 · 8.9K citations

, , +16

Basis Set Exchange:  A Community Database for Computational Sciences

Karen Schuchardt, Brett Didier, Todd Elsethagen et al. · Journal of Chemical Information and Modeling · 2007 · 3.1K citations

, , +7

Atoms in Molecules — a Quantum Theory

W.J. Orville-Thomas · Journal of Molecular Structure THEOCHEM · 1996 · 2.9K citations

, , +12