Concepedia

Computational study of 5d transition metal mononitrides and monoborides using density functional method

Vijayanand Kalamse, Sanjay L. Gaikwad, Ajay Chaudhari

Bulletin of Materials Science · 2010 · 31 citations · 36 references

DOI

Concepts

References

36

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

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

, , +13

Density-functional exchange-energy approximation with correct asymptotic behavior

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<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

Boron Nitride Nanotubes

Nasreen G. Chopra, R.J. Luyken, K. Cherrey et al. · Science · 1995 · 3.1K citations

, , +9

Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals

Axel D. Becke · The Journal of Chemical Physics · 1997 · 2K citations

, , +10