Concepedia

The calculation of ESR parameters by density functional theory: the g- and A-tensors of Co(acacen)

Mihail Atanasov, Evert Jan Baerends, Pio Baettig, Raf Bruyndonckx, Claude Daul, Cédrick Rauzy, Mohamed Zbiri

Chemical Physics Letters · 2004 · 50 citations · 25 references

DOI

Concepts

References

25

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter · 1992 · 22K citations

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Chemistry with ADF

G. te Velde, F. Matthias Bickelhaupt, Evert Jan Baerends et al. · Journal of Computational Chemistry · 2001 · 10K citations

, , +17

Relativistic regular two-component Hamiltonians

Erik van Lenthe, Evert Jan Baerends, J. G. Snijders · The Journal of Chemical Physics · 1993 · 4.4K citations

, , +11

Relativistic total energy using regular approximations

Erik van Lenthe, Evert Jan Baerends, J. G. Snijders · The Journal of Chemical Physics · 1994 · 3.3K citations

, , +10

The zero-order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules

Erik van Lenthe, J. G. Snijders, Evert Jan Baerends · The Journal of Chemical Physics · 1996 · 1.8K citations · Full text

, , +15