Concepedia

Elastic, electronic and crystal structure of BaH2: a pseudopotential study

Abderrahman El Gridani, Rachid Drissi El Bouzaidi, M. El Mouhtadi

Journal of Molecular Structure THEOCHEM · 2002 · 16 citations · 9 references

DOI

Concepts

References

9

<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

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 13.7K citations

, , +16

Density functional LCAO calculation of periodic systems. A posteriori correction of the Hartree-Fock energy of covalent and ionic crystals

Mauro Causà, Aleš Zupan · Chemical Physics Letters · 1994 · 104 citations

, , +17

Density functional <scp>LCAO</scp> calculations for solids: Comparison among Hartree–Fock, <scp>DFT</scp> local density approximation, and <scp>DFT</scp> generalized gradient approximation structural properties

Aleš Zupan, Mauro Causà · International Journal of Quantum Chemistry · 1995 · 34 citations

, , +14

Electronic and structural properties of CaH2: an ab initio Hartree–Fock study

Abderrahman El Gridani, M. El Mouhtadi · Chemical Physics · 2000 · 29 citations

, , +12