Concepedia

Molecular dynamics and density functional theory study on relationship between structure of imidazoline derivatives and inhibition performance

Shuwei Xia, Meng Qiu, Fuguo Liu, Haizhou Zhao

Corrosion Science · 2008 · 358 citations · 22 references

DOI

Concepts

References

22

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

, , +15

Density-functional theory of atoms and molecules

James D. Patterson · Annals of Nuclear Energy · 1989 · 12.6K citations

, , +12

Density Functional Theory of Electronic Structure

W. Kohn, Axel D. Becke, Robert G. Parr · The Journal of Physical Chemistry · 1996 · 3.4K citations

, , +17

<i>Quantum Theory of Molecules and Solids Vol. 4: The Self-Consistent Field for Molecules and Solids</i>

J. C. Slater, J. C. Phillips · Physics Today · 1974 · 625 citations

, , +16

Kohn—Sham density-functional theory within a finite basis set

John A. Pople, Peter M. W. Gill, Benny G. Johnson · Chemical Physics Letters · 1992 · 496 citations

, , +10