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《計算機化學與分子設計》講述了：This book covers two parts: Computer Chemistry and Molecular Design. It presented several approaches employed in molecular design step by step. Molecular graph and presentation as the start point, it introduced several methods of Computer Chemistry concerned with molecular design: property recognition of chemical structure, artificial neural network and data analysis.
目次
1 Numeric Analysis
1.1 Linear Algebraic Equations and Matrix
1.1.1 Square Matrix
1.1.2 Elementary Operations on Matrices
1.1.3 Inverse Matrices
1.2 Differential Equations
1.2.1 Cauchy Problem
1.2.2 Discrete One-Step Methods for Equations of First Order Principles
1.2.3 Discrete Methods with Multiple Steps for Differential Equations of Order 1
Problems
2 Minimization
……
3 Ab Initio
4 Density Functional Theory and Applications
5 Semi-Empirical Models
6 Molecular Mechanics
7 Molecular Dynamics
8 Monte Carlo and Conformational Analysis
9 Molecular Graph and Presentation
10 Ring Perception
11 Constitutional Equivalengce
12 Molecular Relative Symmetry
13 Isomorphism and 3D CSS Searches
14 Chemical Information Management and Exploration
15 Molecular Similarity and Diversity
16 Artificial Neural Networks: Biological Fundamental and Modeling
17 Layered Network
18 Hopfield Network
19 Kohomen Network
20 Genetic Algorithms and Their Applications in Chemistry
21 Support Vector Machine(SVM)
1.1 Linear Algebraic Equations and Matrix
1.1.1 Square Matrix
1.1.2 Elementary Operations on Matrices
1.1.3 Inverse Matrices
1.2 Differential Equations
1.2.1 Cauchy Problem
1.2.2 Discrete One-Step Methods for Equations of First Order Principles
1.2.3 Discrete Methods with Multiple Steps for Differential Equations of Order 1
Problems
2 Minimization
……
3 Ab Initio
4 Density Functional Theory and Applications
5 Semi-Empirical Models
6 Molecular Mechanics
7 Molecular Dynamics
8 Monte Carlo and Conformational Analysis
9 Molecular Graph and Presentation
10 Ring Perception
11 Constitutional Equivalengce
12 Molecular Relative Symmetry
13 Isomorphism and 3D CSS Searches
14 Chemical Information Management and Exploration
15 Molecular Similarity and Diversity
16 Artificial Neural Networks: Biological Fundamental and Modeling
17 Layered Network
18 Hopfield Network
19 Kohomen Network
20 Genetic Algorithms and Their Applications in Chemistry
21 Support Vector Machine(SVM)
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