Phosphane lone-pair energies as a measure of ligand donor strengths and relation to activation energies
- H.M. Senn
- D.V. Deubel
- et al.
- 2000
- Journal of Molecular Structure: THEOCHEM
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8 results at Journal of Molecular Structure: THEOCHEM
Towards solvation simulations with a combined ab initio molecular dynamics and molecular mechanics approach
- T.K. Woo
- P.E. Blöchl
- et al.
- 2000
- Journal of Molecular Structure: THEOCHEM
Modelling the signatures of interstellar polycyclic aromatic hydrocarbons with quantum chemistry
- Y. Ellinger
- F. Pauzat
- et al.
- 1998
- Journal of Molecular Structure: THEOCHEM
Ab initio molecular dynamics study of metallocene-catalysed ethylene polymerisation: Temperature effects
- Gerard H.J. Van Doremaele
- Robert J. Meier
- et al.
- 1996
- Journal of Molecular Structure: THEOCHEM
Distributed basis sets of s-type Gaussian functions in molecular electronic structure calculations. The Gaussian cell model revisted
- B.J. Ralston
- S. Wilson
- 1995
- Journal of Molecular Structure: THEOCHEM
Ab initio molecular orbital study of the rearrangement of fluoroallene to singlet fluorovinylmethylene
- Nobumitsu Honjou
- Jacob Pacansky
- et al.
- 1994
- Journal of Molecular Structure: THEOCHEM
Carcinogenicity of polycyclic aromatic hydrocarbons: A dialogue
- John P. Lowe
- B.D. Silverman
- 1988
- Journal of Molecular Structure: THEOCHEM
Surface π bonding in the (2 × 1) reconstruction of Si (111)
- A. Chattopadhyay
- P.V. Madhavan
- et al.
- 1988
- Journal of Molecular Structure: THEOCHEM