Computers in Chemical Education and Research

Front Matter....Pages i-xi
Mapping of Chemical Data Bases Using a Relational Data Base Structure....Pages 3-23
Computer Aided Design of Experiments and Automatic Data Processing....Pages 25-47
Computer-Based Teaching of Chemistry....Pages 49-57
Computer Enhanced Chemical Education: Any Computer Can be Used....Pages 59-86
The Effective Use of Non-Tutorial Computer Methods in Chemistry Education....Pages 87-111
The Computer’s Role in Undergraduate Chemistry Education: Report on a Study for UNESCO....Pages 113-131
Automation in an Industrial Research Laboratory....Pages 133-144
Current Research and Development in Computer-Aided Process Design....Pages 145-169
Theoretical Studies of Metal Clusters as Models for Surface Phenomena....Pages 171-188
Semi-Empirical Molecular Orbital Calculations Relevant to Adsorption and Catalysis on Metal Surfaces....Pages 189-209
Comparison of Different Theoretical Approaches in the Study of Chemisorption on Metal Sources....Pages 211-224
Cluster Method Multiple Scattering Calculations of Electronic Density of States of Amorphous and Liquid Metallic Alloys....Pages 225-260
Description of Rapid Rearrangements with the Aid of Longuet-Higgins Group Theory. Spectroscopy and Reaction Mechanisms....Pages 261-290
The Study of Chemical Structure and Reactivity by Means of Computations....Pages 291-308
Computer Determination of Molecular Properties for Diatomics....Pages 309-336
Computers as an Aid in Organic Synthesis Design....Pages 337-356
Chemistry of Large Molecular Systems Using Molecular Quantum Mechanics....Pages 357-379
Computer Planning of Research in Organic Chemistry....Pages 381-391
Computer Aided Interpretation of Spectroscopic Data for the Structure Elucidation of Organic Compounds....Pages 393-400
Computer Assisted Chemical Reasoning....Pages 401-422
Dynamics of Chemisorption and Heterogeneous Reactions....Pages 423-445
Quantum Chemistry and Small Molecule Dynamics....Pages 447-466
Back Matter....Pages 467-476