Proceedings of the First Donegani Scientific Workshop on Strategies for Computer Chemistry

Inhaltsverzeichnis

• Preface.
• Welcome Address.
• The Why’s of this Workshop.
• Development of Potential Energy Functions for Use in Conformational Analysis.
• Theoretical Studies of the Energetics and Dynamics of the Aqueous and Ionic Environment about Proteins: Crystals of Streptomycess Griseus Protease A.
• Bond Lengths in Transition Structures and Intermediates of Cycloaddition Reactions.
• Some Aspects of Computational Polymer Quantum Chemistry.
• Ab Initio Configuration Interaction Study of Electronic and Geometric Structure of Alkali Metal Clusters.
• WIZARD: Artificial Intelligence and Conformational Analysis.
• State of the Art iji Vibrational Dynamics of Large Molecules.
• Density Functional Theory and First-Principles Pseudopotentials: Two Important Tools in Solid-State Theory.
• Autodeductive Modeling and Optimization in Chemometrics.
• Statistical Distribution of Molecular Conformations and its Application in QSAR Research.
• Molecular Chain Flexibility and Phase Transitions in Polymers.
• General Aspects of Computer-Aided Synthesis Planning.
• Detection and Structural Description of the Deepest Minima in a Potential Energy Hypersurface.
• Monte Carlo Simulation of the Solvation of a Ribonucleotide.
• Round Table Discussion on The Organization of a Molecular Modeling Group in a Chemical Industry.
• Author Index.