Computational Chemistry – A Practical Guide for Applying Techniques to Real-World Problem is written by David C. Young (Cytoclonal Pharmaceutics Inc.) and published by Wiley Interscience – A John Wiley and Sons Inc. Publication in 2001.
Table of Contents of Computational Chemistry
This book consists of three parts
Part I: Basic Topics
- Fundamental Principles
- Ab initio Methods
- Semiempirical Methods
- Density Functional Theory
- Molecular Mechanics
- Molecular Dynamics and Monte Carlo Simulations
- Predicting Molecular Geometry
- Constructing a Z-Matrix
- Using Existing Basis Sets
- Molecular Vibrations
- Population Analysis
- Other Chemical Properties
- The Importance of Symmetry
- Efficient Use of Computer Resources
- How to Conduct a Computational Research Project
Part II: 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 Set Customization
- Force Field Customization
- Structure-Property Relationships
- Computing NMR Chemical Shifts
- Nonlinear Optical Properties
- Relativistic Effects
- Band Structures
- Mesoscale Methods
- Synthesis Route Prediction
Part III: Applications
- The Computational Chemist’s View of the Periodic Table
- Biomolecules
- Simulating Liquids
- Polymers
- Solids and Surfaces
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