Mathematical Challenges from Theoretical/Computational Chemistry.

Mathematical Challenges from Theoretical/Computational Chemistry.

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Bibliographic Details
Main Author: Staff, National Research Council
Format: eBook
Language:English
Published: Washington : National Academies Press, 1900.
Subjects:
Chemistry, Physical and theoretical > Mathematics.
Chemistry, Physical and theoretical > Mathematics
Online Access:Click for online access
Table of Contents:
  • ""Mathematical Challenges from Theoretical/Computational Chemistry""; ""Copyright""; ""REFERENCES""; ""Contents""; ""Executive Summary""; ""OVERVIEW""; ""CONCLUSIONS AND RECOMMENDATIONS""; ""Reference""; ""1 Introduction ""; ""References""; ""2 The Emergence of Computational Chemistry ""; ""3 Examples of Constructive Cross-Fertilization Between the Mathematical Sciences and Chemistry ""; ""USE OF STATISTICS TO PREDICT THE BIOLOGICAL POTENCY OF MOLECULES LATER MARKETED AS NEW DRUGS AND AGRICULTURAL CHEMICALS""; ""References""; ""NUMERICAL ANALYSIS""; ""References""; ""DISTANCE GEOMETRY""
  • ""N-AND V-REPRESENTABILITY PROBLEMS IN CLASSICAL STATISTICAL MECHANICS""""References""; ""IMPLICATIONS OF TOPOLOGICAL PHASES""; ""THEORETICAL AND COMPUTATIONAL CHEMISTRY IN SPACES OF NONINTEGER DIMENSION""; ""References""; ""MULTIVARIATE MINIMIZATION IN COMPUTATIONAL CHEMISTRY""; ""Introduction""; ""Problem Classification""; ""The Complexity of Computational Chemistry Problems""; ""Local Optimization Methods""; ""Global Optimization Methods""; ""Perspective""; ""References""; ""LOCATING SADDLEPOINTS""; ""References""; ""SAMPLING OF MINIMA AND SADDLEPOINTS""
  • ""EFFICIENT GENERATION OF POINTS THAT SATISFY PHYSICAL CONSTRAINTS IN A MANY-PARTICLE SYSTEM""""Prototypical Problem""; ""Variations on the Prototypical Problem""; ""Simplest Strategy""; ""Metropolis Monte Carlo Method""; ""Relationship of These Problems to More General Optimization Problems""; ""MOLECULAR DIVERSITY AND CORNBINATORIAL CHEMISTRY IN DRUG DISCOVERY""; ""Overview of the Drug Discovery Process""; ""Sources of Molecular Diversity""; ""Current Computational Approaches to Compound Selection""; ""Opportunities for Improvements in Computational Approaches to Compound Selection""

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