Use of nonrelativistic wavefunctions for the prediction of properties of molecules containing atoms of high Z. PbO as a test case
- Gretchen M. Schwenzer
- Dean H. Liskow
- et al.
- 2003
- The Journal of Chemical Physics
Publications
This is our catalog of publications authored by IBM researchers, in collaboration with the global research community. It’s an ever-growing body of work that shows why IBM is one of the most important contributors to modern computing.
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49 results for M. Yoshimine
Band strengths for electric dipole transitions from ab initio computation: Lio [formula omitted] AlO [formula omitted]
- M. Yoshimine
- A.D. McLean
- et al.
- 2003
- Journal of Chemical Physics
Theoretical study on lower electronic states of the FeSi molecule
- M. Sekiya
- K. Miwa
- et al.
- 2003
- Molecular Physics
Ab initio self-consistent field calculations on the structure of cubane, cubene, and the cubyl radical
- W. Schubert
- M. Yoshimine
- et al.
- 2002
- Journal of Physical Chemistry
Theoretical studies on the structure of bicyclobutane and bicyclobutyl radicals
- J. Pacansky
- M. Yoshimine
- 2002
- Journal of Physical Chemistry
Theoretical studies on the barriers for internal rotation of the methyl groups in the tert-butyl radical
- J. Pacansky
- M. Yoshimine
- 2002
- Journal of Physical Chemistry
Theoretical calculations on the structure and barriers of internal rotation for the isopropyl radical
- J. Pacansky
- M. Yoshimine
- 2002
- Journal of Physical Chemistry
Theoretical studies on the ground state and low-lying doublet excited states of the propargyl radical
- H. Honjou
- M. Yoshimine
- et al.
- 2002
- Journal of Physical Chemistry
Theoretical study of nitro-nitrite rearrangement of NH2NO2
- Roberta P. Saxon
- Megumu Yoshimine
- 2002
- Journal of Physical Chemistry
Ab initio study of the lower few states of FeH: Application of the multireference coupled pair approximation
- Kiyoshi Tanaka
- Masahiro Sekiya
- et al.
- 2001
- Journal of Chemical Physics