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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88 results for A.D. Mclean

Near Hartree-Fock calculations on I₂ and its positive and negative ions
- - A.D. McLean
  - O. Gropen
  - et al.
- 2008
- The Journal of Chemical Physics
The effects of basis set quality and configuration mixing in ab initio calculations of the ionization potentials of the nitrogen molecule
- - W.C. Ermler
  - A.D. McLean
- 2008
- The Journal of Chemical Physics
HNO⁺ and NOH⁺potential energy surfaces for the lowest two electronic states, including the barrier to isomerization
- - A.D. McLean
  - G.H. Loew
  - et al.
- 2006
- Molecular Physics
A theoretical examination of substituent effects on the detoxification reaction between glutathione and halogenated methanes
- - Brian T. Luke
  - Gilda H. Loew
  - et al.
- 2004
- International Journal of Quantum Chemistry
Basis set selections for relativistic self‐consistent field calculations
- - Yoon Sup Lee
  - Kyoung Koo Baeck
  - et al.
- 2004
- Journal of Computational Chemistry
Extended basis-Set LCSTO-MO-SCF calculations on the ground state of carbon dioxide
- - A.D. McLean
- 2004
- The Journal of Chemical Physics
SCF-LCAO-MO wave functions for the bifluoride ion
- - E. Clementi
  - A.D. Mclean
- 2004
- The Journal of Chemical Physics
SCF-LCAO-MO wave function for the¹∑_g⁺ ground state of C₃ 1
- - Enkico Clemenh
  - A.D. McLean
- 2004
- The Journal of Chemical Physics
Accuracy of computed spectroscopic constants from hartree-fock wavefunctions for diatomic molecules
- - A.D. McLean
- 2004
- The Journal of Chemical Physics
Molecular properties which depend on the square of the electronic coordinates; H₂ and NNO
- - A.D. McLean
  - M. Yoshimine
- 2004
- The Journal of Chemical Physics