Computer Aided Molecular Design Theory and Practice

CAMD or Computer Aided Molecular Design refers to the design of molecules with desirable properties. That is, through CAMD, one determines molecules that match a specified set of (target) properties. CAMD as a technique has a very large potential as in principle, all kinds of chemical, bio-chemical...

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Bibliographic Details
Main Authors Achenie, Luke, Venkatasubramanian, Venkat, Gani, Rafiqul
Format eBook
LanguageEnglish
Published Amsterdam Elsevier Science & Technology 2002
Elsevier Science
Edition1
SeriesComputer-aided chemical engineering
Subjects
Chemical engineering
Data processing
Molecular structure
Molecules
Online AccessGet full text
ISBN9780444512833
0444512837

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Table of Contents:
  • Front Cover -- Computer Aided Molecular Design: Theory and Practice -- Copyright Page -- Contents -- Preface -- List of contributors -- Part I: Theory, Methods &amp -- Tools -- Chapter 1. Introduction to CAMD -- Chapter 2. Molecular Design - Generation &amp -- Test Methods -- Chapter 3. Optimization Methods in CAMD - I -- Chapter 4. Optimization Methods in CAMD - II -- Chapter 5. Genetic Algorithms Based CAMD -- Chapter 6. A Hybrid CAMD Method -- Chapter 7. Identification of Multistep Reaction Stoichiometries: CAMD Problem Formulation -- Part II: Applications of CAMD -- Chapter 8. CAMD for Solvent Selection in Industry - I -- Chapter 9. CAMD for Solvent Selection in Industry - II -- Chapter 10. Case Study in Optimal Solvent Design -- Chapter 11. CAMD in Solvent Mixture Design -- Chapter 12. Refrigerant Design Case Study -- Chapter 13. Polymer Design Case Study -- Chapter 14. Case Study in Identification of Multistep Reaction Stoichiometries -- Chapter 15. Molecular Design of Fuel Additives -- Part III: Computer Aided Product Design -- Chapter 16. Challenges and Opportunities for CAMD -- Glossary of Terms -- Subject Index -- Author Index
  • Cover -- Contents -- Preface -- List of contributors -- Part I: Theory, Methods &amp -- Tools -- Chapter 1. Introduction to CAMD -- Chapter 2. Molecular Design - Generation &amp -- Test Methods -- Chapter 3. Optimization Methods in CAMD - I -- Chapter 4. Optimization Methods in CAMD - II -- Chapter 5. Genetic Algorithms Based CAMD -- Chapter 6. A Hybrid CAMD Method -- Chapter 7. Identification of Multistep Reaction Stoichiometries: CAMD Problem Formulation -- Part II: Applications of CAMD -- Chapter 8. CAMD for Solvent Selection in Industry - I -- Chapter 9. CAMD for Solvent Selection in Industry - II -- Chapter 10. Case Study in Optimal Solvent Design -- Chapter 11. CAMD in Solvent Mixture Design -- Chapter 12. Refrigerant Design Case Study -- Chapter 13. Polymer Design Case Study -- Chapter 14. Case Study in Identification of Multistep Reaction Stoichiometries -- Chapter 15. Molecular Design of Fuel Additives -- Part III: Computer Aided Product Design -- Chapter 16. Challenges and Opportunities for CAMD -- Glossary of Terms -- Subject Index -- Author Index