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#### References

SHOWING 1-10 OF 300 REFERENCES

Chem. Rev

- Chem. Rev
- 2012

MeV particles from laser-initiated processes in ultra-dense deuterium D(−1)

- Physics
- 2012

Fast particles from laser-induced processes in ultra-dense deuterium D(−1) are studied. The time of flight shows very fast particles, with energy above MeV. Such particles can be delayed or prevented… Expand

A suggested periodic table up to Z≤ 172, based on Dirac-Fock calculations on atoms and ions.

- Chemistry, Medicine
- Physical chemistry chemical physics : PCCP
- 2011

Extended Average Level (EAL) Dirac-Fock calculations on atoms and ions agree with earlier work in that a rough shell-filling order for the elements 119-172 is 8s < 5g≤ 8p(1/2) < 6f < 7d < 9s <… Expand

Phys. Chem. Chem. Phys

- Phys. Chem. Chem. Phys
- 2011

Phys. Rev. Lett

- Phys. Rev. Lett
- 2011

Relativistic Many-Body Theory: A New Field-Theoretical Approach

- Mathematics
- 2011

Introduction.- Time-independent formalism.- Time-dependent formalism.- S-matrix.- Green's functions.- Covariant evolution operator and Green's operator.- Numerical illustrations to Part II.-… Expand

Relativity and the lead-acid battery.

- Physics, Medicine
- Physical review letters
- 2011

The energies of the solid reactants in the lead-acid battery are calculated ab initio using two different basis sets at nonrelativistic, scalar-relativistic, and fully relativistic levels, and using… Expand

166) Anon., old.iupac.org/reports/periodic_table

- 166) Anon., old.iupac.org/reports/periodic_table
- 2010