Preface

Clark, T.

Nucleus-Independent Chemical Shifts from Semiempirical Calculations

Patchkovskii, S.

Thiel, W.

An Experimental and Theoretical Study on the Novel Tetraphosphorus Triselenide Boron Triiodide (P4Se3).(BI3) Adduct

Aubauer, Ch.

Klapotke, Th.M.

Schulz A.

Stereochemistry and Stereoelectronics of Azines. 13. Conformational Effects on the Quadrupolarity of Azines. An Ab Initio Quantum-Mechanical Study of a Lateral Synthon

Glaser, R.

Lewis, M.

Wu, Z.

Ab Initio Calculations of Vibrational Frequencies, Potential Functions of Internal Rotations and Vibrational Infrared and Raman Spectra for 3,3,3,-Trifluoropropanal

Forner, W.

Badawi, H.M.

The Amide Route in Imine Metathesis with Imidomolybdenum Catalysts: A Model DFT Study

Buhl, M.

Molecular Dynamics of a Schiff Base Tetramacrocycle Studied by NMR and MD Simulations

Grohmann, A.

Lanig, H.

Bauer, W.

Schmidt, S.

Heinemann, F.W.

Exploring {2}-Metallacryptands and {2}-Metallacryptates with Quantum Chemical Methods - When (not only) Computer Chemists' Dreams Come True

Puchta, R.

Seitz, V.

van Eikema Hommes, N.J.R.

Saalfrank, R.W.

σ*-Aromaticity in Three-Membered Rings

Goller, A.

Clark, T.

Computer Aided Drug Design: Some Fundamental Aspects

Mezey P.G.

Aromaticity and Antiaromaticity in Small Ring Transition States, Assessed by NICS Values and Energetics

Sawicka, D.

Houk, K.N.

Structure and Reactivity of Chiral Fenchone Based Organozinc Catalysts

Goldfuss, B.

Steigelmann, M.

The Hydronium Tetrafluoroborate Dimer in Nonpolar Media and its Proton NMR Spectrum

Farcas iu, D.

Lukinskas, P.

Hancu, D.

The Origin of the Color of 1,2-Dithiins - Interpretation by Kohn-Sham Orbitals

Fabian, J.

Mann, M.

Petiau, M.

Density-Functional Study of (Solvated) Grignard Complexes

Ehlers, A.W.

van Klink, G.P.M.

van Eis, M.J.

Bickelhaupt, F.

Nederkoorn, P.H.J.

Lammertsma, K.

Electronic Structure Analysis of a New Quinoid Conjugated Polymer

U. Salzner

The [2+1] Cycloaddition of Singlet Oxycarbonylnitrenes to C60

Cases, M.

Duran, M.

Sola, M.

Structures of XH+4 and XH+6 (X=B, Al and Ga) Cations

Salzbrunn, S.

Rasul, G.

Prakash, G.K.S.

Olah, G.A.

μ-H-Bridged Bicyclo[3.3.3]undecyl Cations. Theoretical Calculations of Physical and Chemical Properties

Taeschler, C.

Sorensen, T.S.

The Interplay of Angle Strain and Aromaticity: Molecular and Electronic Structures of [0n]Paracyclophanes

Jagadeesh, M.N.

Makur, A.

Chandrasekhar, J.

An Investigation of the Structural Diversities of Lithiated HMPA Complexes of o-Mercaptopyridine and Trithiocyanuric Acid: Syntheses, Crystal structures and Model Molecular Orbital Calculations

Armstrong, D.R.

Davies, J.E.

Feeder, N.

Lamb, E.

Longridge, J.J.

Rawson, J.M.

Snaith, R.

Wheatley, A.E.H.

Alternating Planarity/Nonplanarity in n-Doped Odd-Membered, All-Trans Polyenes: Molecular Structures of NaCnHn+2 (n=3, 5, 7, and 9)

Burke, L.A.

Krogh-Jespersen, K.

Two-Electron Aromatics with Classical and Non-Classical Homobridges

Hofmann, M.

Scheschkewitz, D.

Ghaffari, A.

Geiseler, G.

Massa, W.

Schaefer III, H.F.

Berndt, A.

Modelling Metal Complexes of Calixarene Esters and Phosphine Oxides Using Molecular Mechanics

Kane, P.

Kincaid, K.

Fayne, D.

Diamond, D.

McKervey, M.A.

How relevant are S=O and P=O Double Bonds for the Description of the Acid Molecules, H2SO3, H2SO4, and H3PO4, respectively?

Stefan, T.

Janoschek, R.

HP4, and (CH2)P3 Anions Form Four-membered Rings with an Allyl Moiety - An ab initio/ NMR study

Dransfeld, A.

Flock, M.

Nguyen, M.T.

Di(2-pyridyl)-Amides and -Phosphides: Syntheses, Reactivity, Structures, Raman-Experiments and Calculations

Pfeiffer, M.

Baier, F.

Stey, T.

Leusser, D.

Stalke, D.

Engels, B.

Moigno, D.

Kiefer, W.

Relative Stabilities of C92 IPR Fullernes

Slanina, Z.

Zhao, X.

Deota, P.

Osawa, E.

Modeling of Supramolecular Properties of Molecular Tweezers, Clips, and Bowls

Klarner, F.-G.

Panitzky, J.

Preda, D.

Scott, L.T.

Molecular Graphics - Trends and Perspectives

Brickmann, J.

Exner, T.E.

Keil, M.

Marhofer, R.J.

Computational Investigations of the Chalcogen-Substituted Carboxylic Acids RC(=O)XH and RC(=X)OH and their Dimers [RC(=O)XH]2 and [RC(=X)OH]2 (X=S, Se, Te)

Clabo, Jr., D.A.

Dickson, H.D.

Nelson, T.L.

The Influence of Sequence Microvariation Among HLA-DR3 Alleles on their Structure and Complexes Formation with Presentation Peptides

Sawaryn, A.

Reil, A.

Seyfarth, M.

The Search for the Spatial and Electronic Requirements of a Drug

Handschuh, S.

Gasteiger, J.

Molecular Modeling of Fullerene Dendrimers

Schonberger, H.

Schwab, C.H.

Hirsch, A.

Gasteiger, J.

Some Thoughts about Bond Energies, Bond Lengths, and Force Constants

Cremer, D.

Wu, A.

Larsson, A.

Kraka, E.

Theoretical ab initio Study of TiCl4 Ammonolysis: Gas Phase Reactions of TiN Chemical Vapor Deposition