2002 |
3 | EE | Martin Kaupp,
Roman Reviakine,
Olga L. Malkina,
Alexei Arbuznikov,
Bernd Schimmelpfennig,
Vladimir G. Malkin:
Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators.
Journal of Computational Chemistry 23(8): 794-803 (2002) |
1999 |
2 | EE | Michael Bühl,
Martin Kaupp,
Olga L. Malkina,
Vladimir G. Malkin:
The DFT route to NMR chemical shifts.
Journal of Computational Chemistry 20(1): 91-105 (1999) |
1 | EE | Martin Kaupp,
Olga L. Malkina,
Vladimir G. Malkin:
The role of -type nonbonding orbitals for spin-orbit induced NMR chemical shifts: DFT study of 13C and 19F shifts in the series CF3IFn (n=0, 2, 4, 6).
Journal of Computational Chemistry 20(12): 1304-1313 (1999) |