Mathematical challenges from theoretical/computational chemistry /
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| Format: | Book |
| Language: | English |
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Washington, D.C. :
National Academy Press,
1995.
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Table of Contents:
- 1. Introduction
- 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. Numerical Analysis. Distance Geometry. Mathematics and Fullerenes. Quasicrystals. Chemical Topology. Graph Theory. X-Ray Crystallography
- 4. Mathematical Research Opportunities from Theoretical/Computational Chemistry. Numerical Methods for Electronic Structure Theory. The N- and V-Representability Problems. Melding of Quantum Mechanics with Simpler Models. Molecular Dynamics Algorithms. N- and V-Representability Problems in Classical Statistical Mechanics. Implications of Topological Phases. Theoretical and Computational Chemistry in Space of Noninteger Dimension. Multivariate Minimization in Computational Chemistry. Locating Saddlepoints. Sampling of Minima and Saddlepoints.
- Efficient Generation of Points That Satisfy Physical Constraints in a Many-Particle System. Molecular Diversity and Combinatorial Chemistry in Drug Discovery. Statistical Analyses of Families of Structures. Quantum Monte Carlo Solution of the Schrodinger Equation. Nonadiabatic Phenomena. Evaluation of Integrals with Highly Oscillatory Integrands: Quantum Dynamics with Path Integrals. Fast Algebraic Transformation Methods
- 5. Cultural Issues and Barriers to Interdisciplinary Work. Motivation and Connections. Effects of Disciplinary Boundaries. Effects of the Curriculum. Language Differences. Toward a Fruitful Collaboration
- 6. Conclusions and Recommendations.