Olga L. Malkina

Learn More
Our recently developed method for the calculation of indirect nuclear spin–spin coupling constants is studied in more detail. For the couplings between nuclei other than N, O, and F ͑which have lone pairs͒ the method yields very reliable results. The results for 1 J͑Si–H͒ couplings are presented and their dependence on the basis set quality is analyzed.(More)
We report the first implementation of the calculation of electronic g-tensors by density functional methods with hybrid functionals. Spin-orbit coupling is treated by the atomic meanfield approximation. g-Tensors for a set of small main group radicals and for a series of ten 3d and two 4d transition metal complexes have been compared using the local density(More)
A recently developed Thouless-expansion-based diagonalization-free approach for improving the efficiency of self-consistent field (SCF) methods (Noga and Šimunek, J. Chem. Theory Comput. 2010, 6, 2706) has been adapted to the four-component relativistic scheme and implemented within the program package ReSpect. In addition to the implementation, the method(More)
Across the bay: J((125)Te, (125)Te) spin-spin coupling is a highly sensitive probe into the electronic and geometric structure of 1,8-peri-substituted naphthalene tellurium derivatives. The coupling is related to the onset of multicenter bonding in these systems.
  • 1