Electronic properties of polypyrrole: An ab initio Hartree-Fock study
- J.M. André
- D.P. Vercauteren
- et al.
- 1984
- The Journal of Chemical Physics
Publications
954 results at The Journal of Chemical Physics
The quantum mechanical calculation of rotational spectra. A comparison of methods for C2H2, HCN, HNC, HCO+, N 2H+, CO and N2. Predictions for HCNH +, CO+, HBO, HBNH, and HBF+
- D.J. Defrees
- J.S. Binkley
- et al.
- 1984
- The Journal of Chemical Physics
The UV spectra of primary, secondary, and tertiary alkyl radicals
- H.R. Wendt
- H.E. Hunziker
- 1984
- The Journal of Chemical Physics
The orientation of CO at the step sites of the Pt(321) surface and its implications for catalytic oxidation
- M. Trenary
- S.L. Tang
- et al.
- 1984
- The Journal of Chemical Physics
A proposal for the proper use of pseudopotentials in molecular orbital cluster model studies of chemisorption
- Paul S. Bagus
- Charles W. Bauschlicher Jr.
- et al.
- 1984
- The Journal of Chemical Physics
Computation of action integrals for nonseparable classical dynamical systems
- R.K. Nesbet
- 1984
- The Journal of Chemical Physics
Quantum Monte Carlo calculation of the singlet-triplet splitting in methylene
- Peter J. Reynolds
- Michel Dupuis
- et al.
- 1984
- The Journal of Chemical Physics
Photoeffects on the fluorination of silicon. II. Kinetics of the intial response to light
- F.A. Houle
- 1984
- The Journal of Chemical Physics
Complete determination of 14N hyperfine and quadrupole interactions in the metastable triplet state of free-base porphin via electron spin echo envelope modulation
- David J. Singel
- W.A.J.A. Van Der Poel
- et al.
- 1984
- The Journal of Chemical Physics
Ab initio assignment of the UV spectra of the ethyl, isopropyl, and t-butyl radicals
- B.H. Lengsfield III
- P. Siegbahn
- et al.
- 1984
- The Journal of Chemical Physics