عنوان

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

9400925999

9401076731

9789400925991

9789401076739

b592912

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

[Book]

October 12-13, 1987

edited by Camillo Tosi.

Dordrecht

Springer Netherlands

1989

(276 pages)

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.

Chemistry.

Physical organic chemistry.

edited by Camillo Tosi.

Camillo Tosi

[Book]

Y