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- Mohammad M. Alsharo’a, Charles M. Ankenbrandt, +174 authors Michael S . Zisman
- 2002

We describe the status of the effort to realize a first neutrino factory and the progress made in understanding the problems associated with the collection and cooling of muons towards that end. We summarize the physics that can be done with neutrino factories as well as with intense cold beams of muons. The physics potential of muon colliders is reviewed,… (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 pairs! the method yields very reliable results. The results for J~Si–H! couplings are presented and their dependence on the basis set quality is analyzed. Also,… (More)

- Michael Bühl, Martin Kaupp, Olga L. Malkina, Vladimir G. Malkin
- Journal of Computational Chemistry
- 1999

- Elena Malkin, Michal Repiský, Stanislav Komorovsky, Pavel Mach, Olga L. Malkina, Vladimir G. Malkin
- The Journal of chemical physics
- 2011

The effect of a finite size model for both the nuclear charge and magnetic moment distributions on calculated EPR hyperfine structure have been studied using a relativistic four-component method based on density functional theory. This approach employs a restricted kinetically balanced basis (mDKS-RKB) and includes spin-polarization using noncollinear… (More)

- Elena Malkin, Irina Malkin, Olga L. Malkina, Vladimir G. Malkin, Martin Kaupp
- Physical chemistry chemical physics : PCCP
- 2006

A scalar relativistic method to calculate hyperfine coupling tensors at the Douglas-Kroll-Hess level has been extended to incorporate a finite-size nucleus model using a Gaussian charge and magnetic moment distribution. Density functional calculations at gradient-corrected and hybrid functional levels have been carried out for the group 11 atoms and for a… (More)

- Martin Kaupp, Christian Remenyi, Juha Vaara, Olga L. Malkina, Vladimir G. Malkin
- Journal of the American Chemical Society
- 2002

A recently developed density functional approach has been used to carry out a systematic computational study of electronic g-tensors for a series of 1,4-semiquinone radical anions. Good agreement with high-field EPR data in frozen 2-propanol is achieved only after taking into account the significant reduction of g-tensor anisotropy caused by hydrogen… (More)

- Olga L. Malkina, Vladimir G. Malkin
- Angewandte Chemie
- 2003

- Stanislav Komorovsky, Michal Repiský, Olga L. Malkina, Vladimir G. Malkin, Irina Malkin Ondík, Martin Kaupp
- The Journal of chemical physics
- 2008

A new relativistic four-component density functional approach for calculations of NMR shielding tensors has been developed and implemented. It is founded on the matrix formulation of the Dirac-Kohn-Sham (DKS) method. Initially, unperturbed equations are solved with the use of a restricted kinetically balanced basis set for the small component. The… (More)

- Martin Kaupp, Roman Reviakine, Olga L. Malkina, Alexei V Arbuznikov, Bernd Schimmelpfennig, Vladimir G. Malkin
- Journal of Computational Chemistry
- 2002

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)

- Stanislav Komorovsky, Michal Repiský, Olga L. Malkina, Vladimir G. Malkin, Irina Malkin, Martin Kaupp
- The Journal of chemical physics
- 2006

A new relativistic two-component density functional approach, based on the Dirac-Kohn-Sham method and an extensive use of the technique of resolution of identity (RI), has been developed and is termed the DKS2-RI method. It has been applied to relativistic calculations of g and hyperfine tensors of coinage-metal atoms and some mercury complexes. The DKS2-RI… (More)