Computational chemistry using the PC
著者
書誌事項
Computational chemistry using the PC
VCH Publishers, 1994
2nd ed
大学図書館所蔵 件 / 全11件
-
該当する所蔵館はありません
- すべての絞り込み条件を解除する
注記
Includes bibliographical references
内容説明・目次
内容説明
An introduction to computational chemistry, molecular orbital calculations and molecular mechanics. This second edition takes in recent developments in hardware and software. The book includes a disk with about 50 complete projects and selected output files suitable for self-study.
目次
- Iterative methods
- numerical integration
- matrices
- linear nonhomogenous simultaneous equations
- curve fitting
- multivariate least squares analysis
- molecular orbital calculations - eigenvalues
- molecular orbital calculations - eigenvectors
- self-consistent field theory
- molecular mechanics
- molecular graphics
- molecular quantum mechanics - the ab initio method
- advanced semi-empirical molecular orbital theory
- MNDO, AM1 and PM3.
「Nielsen BookData」 より