Concepedia

CO2 adsorption and activation over medium sized Cun (n=7, 13 and 19) clusters: A density functional study

Seema Gautam, Keya Dharamvir, Neetu Goel

Computational and Theoretical Chemistry · 2013 · 54 citations · 48 references

DOI

Concepts

References

48

Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.9K citations

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From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.9K citations · Full text

, , +12

An all-electron numerical method for solving the local density functional for polyatomic molecules

B. Delley · The Journal of Chemical Physics · 1990 · 10.5K citations · Full text

, , +15

Natural population analysis

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

, , +4

Energy-adjusted <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> pseudopotentials for the first row transition elements

Michael Dolg, Ulrich Wedig, Hermann Stoll · The Journal of Chemical Physics · 1987 · 3.5K citations

, , +16