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丛书简介
力学基础与工程技术前沿
Computer Chemistry and Molecular Design
作 者:
范波涛 张瑞生 姚建华
ISBN:978-7-04-018296-5 出版时间:2009-03-31
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Front Matter
1 Numeric Analysis
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 Equivalence
12 Molecular Relative Symmetry
13 Isomorphism and 3D CSS Searches
14 Chemical Information Management and Exploration
15 Molecular Similarity and Diversity
16 Arti¯cial Neural Networks: Biological Fundamental and Modeling
17 Layered Network
18 Hop¯eld Network
19 Kohonen 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 Di®erential 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 Di®erential Equations of Order
Problems
1 Numeric Analysis
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