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- Keld L. Bak, Stephan P. A. Sauer, Jens Oddershede, John Ogilvie
- Physical chemistry chemical physics : PCCP
- 2005

We present the first results from quantum-chemical calculation of a vibrational g-factor; the calculations were performed at the level of full configuration interaction using a basis set ofâ€¦ (More)

Relativistic four-component random phase approximation ~RPA! calculations of indirect nuclear spinâ€“spin coupling constants in MH 4 (M5C, Si, Ge, Sn, Pb) and Pb ~CH3!3H are presented. The need forâ€¦ (More)

- Patrick Norman, David M. Bishop, Hans JÃ¸rgen Aa Jensen, Jens Oddershede
- The Journal of chemical physics
- 2005

Based on the Ehrenfest theorem, an equation of motion that takes relaxation into account has been presented in wave-function theory, and the resulting response functions are nondivergent in theâ€¦ (More)

- Stephan P. A. Sauer, Jens Oddershede, John R. Sabin
- The journal of physical chemistry. A
- 2006

In this contribution, we consider the interaction of glycine, a small, model biomolecule, and its zwitterion with fast ion radiation. The object of the study is to determine the differences inâ€¦ (More)

- Jens Oddershede, F NelsonH, Beebe
- 1977

The lowest electronic transitions in H2, CHâ€™ and Be have been analysed in terms of the individual contributions to excitation energies and transition moments in a second-order polarisation propagatorâ€¦ (More)

- Stephan P. A. Sauer, John R. Sabin, Jens Oddershede
- The Journal of chemical physics
- 2018

All mean excitation energies for second and third row atoms and their ions are calculated in the random-phase approximation using large basis sets. To a very good approximation, it turns out thatâ€¦ (More)

- Lucas Visscher, Thomas Enevoldsen, Trond Saue, Hans Jorgen Aagard Jensen, Jens Oddershede
- Journal of Computational Chemistry
- 1999

Various methods for the inclusion of relativistic effects in the calculation of NMR parameters are discussed. Benchmark values for the NMR shieldings and indirect nuclear spin]spin coupling tensorsâ€¦ (More)

- Shakeela Bruun-Ghalbia, Stephan P. A. Sauer, Jens Oddershede, John R. Sabin
- The journal of physical chemistry. B
- 2010

We suggest a method for determination of the mean excitation energies of several biomolecules, such as amino acids, using a Bragg-like sum rule developed for molecular fragments or functional groups.â€¦ (More)

- Jeppe Olsen, Poul JÃ¸rgensen, Trygve Helgaker, Jens Oddershede
- The journal of physical chemistry. A
- 2005

The linear and quadratic response functions have been derived for an exact state, based on an exponential parametrization of the time evolution consisting of products of exponentials for orbitalâ€¦ (More)

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