Computational chemistry : a practical guide for applying techniques to real world problems /
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| Main Author: | |
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| Format: | Book |
| Language: | English |
| Published: |
New York :
Wiley,
©2001.
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| Subjects: |
Table of Contents:
- Basic topics
- Fundamental principles
- Ab initio methods
- Semiempirical methods
- Density functional theory
- Molecular mechanics
- Molecular dynamics and Monto Carlo simulations
- Predicting molecular geometry
- Constructing a Z-matrix
- Using existing basis sets
- Molecular vibrations
- Population analysis
- Other chemical properties
- Importance of symmetry
- Efficient use of computer resources
- How to conduct a computational research project
- Advanced topics
- Finding transition structures
- Reaction coordinates
- Reaction rates
- Potential energy surfaces
- Conformation searching
- Fixing self-consistent field convergence problems
- QM/MM
- Solvation
- Electronic excited states
- Size consistency
- Spin contamination
- Basis of customization
- Force field customization
- Structure-property relationships
- Computing NMR chemical shifts
- Nonlinear optical properties
- Relativistic effects
- Band structures
- Mesoscale methods
- Synthesis route prediction
- Applications
- Computational chemist's view of the periodic table
- Biomolecules
- Simulating liquids
- Polymers
- Solids and surfaces.