Publications

8 results at Journal of Molecular Structure: THEOCHEM

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
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
Surface π bonding in the (2 × 1) reconstruction of Si (111)
- - A. Chattopadhyay
  - P.V. Madhavan
  - et al.
- 1988
- Journal of Molecular Structure: THEOCHEM
Carcinogenicity of polycyclic aromatic hydrocarbons: A dialogue
- - John P. Lowe
  - B.D. Silverman
- 1988
- Journal of Molecular Structure: THEOCHEM