Concepedia

Structural and thermodynamic aspects of Li n @C x endohedral metallofullerenes: a DFT approach

Tanay Debnath, Jayanta K. Saha, Tahamida Banu, Tamalika Ash, Abhijit K. Das

Theoretical Chemistry Accounts · 2016 · 11 citations · 35 references

DOI

Concepts

References

35

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

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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

C60: Buckminsterfullerene

Harold W. Kroto, J. R. Heath, Sean C. O’Brien et al. · Nature · 1985 · 15.9K citations

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

Takeshi Yanai, David P. Tew, Nicholas C. Handy · Chemical Physics Letters · 2004 · 14.8K citations

, , +12

Natural population analysis

Alan E. Reed, Robert B. Weinstock, Frank Weinhold · The Journal of Chemical Physics · 1985 · 9.8K citations

, , +4