.- 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. Klapötke, 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. Förner 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. Bühl: 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. Göller 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) Grignard Complexes .- U. Salzner: Electronic Structure Analysis of a New Quinoid Conjugated Polymer .- M. Cases, M. Duran, and M. Sol: The 2+1 Cycloaddition of Singlet Oxycarbonylnitrenes to C60 .- S. Salzbrunn, G. Rasul, G. K. S. Prakash, and G. A. Olah: Structures of XH4+ and XH6+ (X=B, Al and Ga) Cations .- C. Taeschler and T. S. Sorensen: mu-H-Bridged BicycloÄ3.3.3Üundecyl Cations. Theoretical Calculations of Physical and Chemical Properties .- M. N. Jagadeesh, A. Makur, and J. Chandrasekhar: The Interplay of Angle Strain and Aromaticity: Molecular and Electronic Structures of 0nParacyclophanes .- D. R. Armstrong, J. E. Davies, N. Feeder, E. Lamb, J. J. Longridge, J. M. Rawson, R. Snaith, and A. E. H. Wheatley: An Investigation of the Structural Diversities of Lithiated HMPA Complexes of o-Mercaptopyridine and Trithiocyanuric Acid: Syntheses, Crystal structures and Model Molecular Orbital Calculations .- L. A. Burke and K. Krogh-Jespersen: Alternating Planarity/Nonplanarity in n-Doped Odd-Membered, All-Trans Polyenes: Molecular Structures of NaCnHn+2 (n=3, 5, 7, and 9) .- M. Hofmann, D. Scheschkewitz, A. Ghaffari, G. Geiseler, W. Massa, H. F. Schaefer III, and A. Berndt: Two-Electron Aromatics with Classical and Non-Classical Homobridges .- P. Kane, K. Kincaid, D. Fayne, D. Diamond, and M. A. McKervey: Modelling Metal Complexes of Calixarene Esters and Phosphine Oxides Using Molecular Mechanics .- T. Stefan and R. Janoschek: How relevant are S=O and P=O Double Bonds for the Description of the Acid Molecules H2SO3, H2SO4, and H3PO4, respectively? .- A. Dransfeld, M. Flock, and M. Tho Nguyen: HP4- and (CH2)P3- Anions Form Four-membered Rings with an Allyl Moiety - An ab initio/NMR study .- M. Pfeiffer, F. Baier, T. Stey, D. Leusser, D. Stalke, B. Engels, D. Moigno, and W. Kiefer: Di(2-pyridyl)-Amides and -Phosphides: Syntheses, Reactivity, Structures, Raman-Experiments and Calculations .- Z. Slanina, X. Zhao, P. Deota, and E. Osawa: Relative Stabilities of C92 IPR Fullerenes .- F.-G. Klärner, J. Panitzky, D. Preda, and L. T. Scott: .- Modeling of Supramolecular Properties of Molecular Tweezers, Clips, and Bowls .- J. Brickmann, T. E. Exner, M. Keil, and R. J. Marhöfer: Molecular Graphics - Trends and Perspectives .- D. A. Clabo, Jr., H. D. Dickson, and T. L. Nelson: Computational Investigations of the Chalcogen-Substituted Carboxylic Acids RC(=O)XH and RC(=X)OH and their Dimers RC(=O)XH2 and RC(=X)OH2 (X=S, Se, Te) .- A. Sawaryn, A. Reil, M. Seyfarth: The Influence of Sequence Microvariation Among HLA-DR3 Alleles on their Structure and Complexes Formation with Presentation Peptides .- S. Handschuh and J. Gasteiger: The Search for the Spatial and Electronic Requirements of a Drug .- H. Schönberger, C.H. Schwab, A. Hirsch, and J. Gasteiger: Molecular Modeling of Fullerene Dendrimers .- D. Cremer, A. Wu, A. Larsson, and E. Kraka: Some Thoughts about Bond Energies, Bond Lengths, and Force Constants .- M. Siodmiak, G. Frenking, and A. Korkin: Theoretical ab initio Study of TiCl4 Ammonolysis: Gas Phase Reactions of TiN Chemical Vapor Deposition.- D. Cremer, A. Wu, A. Larsson, and E. Kraka, Some Thoughts about Bond Energies, Bond Lengths, and Force Constants
