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

Front Matter

Preface

• Riccardo Giacconi

Welcome Address

• Amilcare Collina

The Why’s of this Workshop

• Camillo Tosi

Development of potential energy functions for use in conformational analysis

• Kjeld Rasmussen

Theoretical Studies of the Energetics and Dynamics of the Aqueous and Ionic Environment about Proteins: Crystals of Streptomyces Griseus Protease A

• F. Avbelj, J. Moult, D. H. Kitson, M. N. G. James, A. T. Hagler

Bond lengths in transition structures and intermediates of cycloaddition reactions

• Fernando Bernardi, Andrea Bottoni, Joseph J. W. McDouall, Massimo Olivucci, Michael A. Robb, Glauco Tonachini et al.

Some Aspects of Computational Polymer Quantum Chemistry

• J. M. André

Ab Initio Configuration Interaction Study of Electronic and Geometric Structure of Alkali Metal Clusters

• Piercarlo Fantucci, Vlasta Bonačić-Koutecký, Jaroslav Koutecký

“WIZARD: Artificial Intelligence and Conformational Analysis”

• Daniel P. Dolata

State of the Art in Vibrational Dynamics of Large Molecules

• Giuseppe Zerbi

Density functional theory and first-principles pseudopotentials: two important tools in solid-state theory

• Giovanni B. Bachelet

Autodeductive Modeling and Optimization in Chemometrics

• Mario Marsili

Statistical Distribution of Molecular Conformations and Its Application in QSAR Research

• Raimondo Scordamaglia, Luisa Barino

Molecular Chain Flexibility and Phase Transitions in Polymers

• Luisa Barino, Raimondo Scordamaglia

General Aspects of Computer-Aided Synthesis Planning

• Rainer Moll

Detection and Structural Description of the Deepest Minima in a Potential Energy Hypersurface

• R. Fusco, L. Caccianotti, C. Tosi

Monte Carlo Simulation of the Solvation of a Ribonucleotide

• Graziella Ranghino

Round Table Discussion on The Organization of a Molecular Modeling Group in a Chemical Industry

• Giuseppe Allegra

Back Matter