Concepedia

An Ab-initio assessment of thermo-elastic properties of CaCO3 polymorphs: Calcite case

Crina G. Ungureanu, Roberto Cossio, Mauro Prencipe

Calphad · 2012 · 19 citations · 45 references

DOI

Concepts

References

45

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

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

, , +13

Self-Consistent Equations Including Exchange and Correlation Effects

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

, , +15

More accurate generalized gradient approximation for solids

Zhigang Wu, R. E. Cohen · Physical Review B · 2006 · 2.3K citations · Full text

, , +14

Self-Consistent Field Theory for Open Shells of Electronic Systems

Clemens Roothaan · Reviews of Modern Physics · 1960 · 2K citations

, , +12

Thermodynamic properties of minerals and related substances at 298.15 k and 1 bar (105pascals) pressure and at higher temperatures

Antonio C. Lasaga · Geochimica et Cosmochimica Acta · 1979 · 604 citations

, , +16