LIVRE: Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems- David Young - pdf

LIVRE: Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems- David Young - pdf

 

 LIVRE: Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems- David Young - pdf

Présentation du livre 

 A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry. Focuses on when and how to apply different computational techniques. Addresses computational chemistry connections to biochemical systems and polymers. Provides a prioritized list of methods for attacking difficult computational chemistry problems, and compares advantages and disadvantages of various approximation techniques. Describes how the choice of methods of software affects requirements for computer memory and processing time.

Somaire

2. Fundamental Principles

3. Ab initio Methods

4. Semiempirical Methods 

5. Density Functional Theory

6. Molecular Mechanics

7. Molecular Dynamics and Monte Carlo Simulations

8. Predicting Molecular Geometry

9. Constructing a Z-Matrix

10. Using Existing Basis Sets

11. Molecular Vibrations

12. Population Analysis

 

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