Concepedia

DFT study of cisplatin@carbon nanohorns complexes

Leonardo A. De Souza, Camila A.S. Nogueira, Juliana Fedoce Lopes, Hélio F. Dos Santos, Wagner B. De Almeida

Journal of Inorganic Biochemistry · 2013 · 46 citations · 49 references

DOI

Concepts

References

49

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

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

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

, , +10

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 15.5K citations

, , +15

Density-functional theory of atoms and molecules

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

, , +12