Highlights in Computational Chemistry

Contents

- Preface: Festschrift dedicated to Professor Paul von Ragu Schleyer on the occasion of his 70th birthday .
- S. Patchkovskii and W. Thiel: Nucleus-Independent Chemical Shifts from Semiempirical Calculations .
- Ch. Aubauer, Th.M. Klapoetke, and A. Schulz: An Experimental and Theoretical Study on the Novel Tetraphosphorus Triselenide Boron Triiodide (P4Se3)(BI3) Adduct .
- R. Glaser, M. Lewis, and Z. Wu: Stereochemistry and Stereoelectronics of Azines. 13. Conformational Effects on the Quadrupolarity of Azines. An Ab Initio Quantum-Mechanical Study of a Lateral Synthon .
- W. Foerner and H.M. Badawi: Ab Initio Calculations of Vibrational Frequencies, Potential Functions of Internal Rotations and Vibrational Infrared and Raman Spectra for 3,3,3-Trifluoropropanal .
- M. Buehl: The Amide Route in Imine Metathesis with Imidomolybdenum Catalysts: A Model DFT Study .
- A. Grohmann, H. Lanig, W. Bauer, S. Schmidt, and F.W. Heinemann: Molecular Dynamics of a Schiff Base Tetramacrocycle Studied by NMR and MD Simulations .
- R. Puchta, V. Seitz, N.J.R. van Eikema Hommes, and R.W. Saalfrank: Exploring 2-Metallacryptands and 2-Metallacryptates with Quantum Chemical Methods - When (not only) Computer Chemists'Dreams Come True .
- A. Goeller and T. Clark: sigma*-Aromaticity in Three-Membered Rings .
- P.G. Mezey: Computer Aided Drug Design: Some Fundamental Aspects .
- D. Sawicka and K.N. Houk: Aromaticity and Antiaromaticity in Small Ring Transition States, Assessed by NICS Values and Energetics .
- B. Goldfuss and M. Steigelmann: Structure and Reactivity of Chiral Fenchone Based Organozinc Catalysts .
- D. Farcasiu, P. Lukinskas, and D. Hncu: .
- The Hydronium Tetrafluoroborate Dimer in Nonpolar Media and its Proton NMR Spectrum .
- J. Fabian, M. Mann, and M. Petiau: The Origin of the Color of 1,2- Dithiins - Interpretation by Kohn-Sham Orbitals .
- A. W. Ehlers, G. P. M. van Klink, M. J. van Eis, F. Bickelhaupt, P. H. J. Nederkoorn, and K. Lammertsma: Density-Functional Study of (Solvated) Grig