Computers in Chemical Education and Research

ISBN-13: 9781468424089 / Angielski / Miękka / 2012 / 476 str.

E. Ludena

Opis

The impact of computers on all rea1ms of Chemistry has been one of the most important factors in the deve10pment of this science during the last years. In recognition of this fact, in 1971, the "First International Conference on Computers in Chemi- ca1 Research and Education," was held at DeKa1b, I11inois, USA. A second Conference took p1ace in Ljub1jana, Yugos1avia in 1973 and this third Conference in Caracas, Venezuela, in 1976. The aim of these conferences was to provide a high level forum for the 1eading researchers to exchange information at the frontiers of present day computer app1ications to the different fie1ds of Chemistry. The present "Third International Conference on Computers in Chemica1 Research, Education and Techno10gy," whose proceedings are pub1ished in the present vo1ume, was conceived, by means of aseries of invited 1ectures, as a survey of the present-date state of the art in some of the most relevant areas of computer app1ications in Chemistry.

Spis treści

Mapping of Chemical Data Bases Using a Relational Data Base Structure.- Computer Aided Design of Experiments and Automatic Data Processing.- Computer Based Teaching of Chemistry.- Computer Enhanced Chemical Education: Any Computer Can Be Used.- The Effective Use of Non-Tutorial Computer Methods in Chemistry Education.- The Computer’s Role in Undergraduate Chemistry Education: Report on a Study for UNESCO.- Automation in an Industrial Research Laboratory.- Current Research and Development in Computer-Aided Process Design.- Theoretical Studies of Metal Clusters as Models for Surface Phenomena.- Semi-Empirical Molecular Orbital Calculations Relevant to Adsorption and Catalysis On Metal Surfaces.- Comparison of Different Theoretical Approaches in the Study of Chemisorption On Metal Sources.- Cluster Method Multiple Scattering Calculations of Electronic Density of States for Amorphous and Liquid Metallic Alloys.- Description of Rapid Rearrangements With the Aid of Longuet-Higgins Group Theory. Spectroscopy and Reaction Mechanisms.- The Study of Chemical Structure and Reactivity By Means of Computations.- Computer Determination of Molecular Properties for Diatomics.- Computers as an Aid in Organic Synthesis Design.- Chemistry of Large Molecular Systems Using Molecular Quantum Mechanics.- Computer Planning of Research in Organic Chemistry.- Computer Aided Interpretation for the Structure Elucidation of Organic Compounds.- Computer Assisted Chemical Reasoning.- Dynamics of Chemisorption and Heterogeneous Reactions.- Quantum Chemistry and Small Molecule Dynamics.- List of Contributors.