عنوان

Computational chemistry :a practical guide for applying techniques to real world problems. ]CD[

Standard Number

1792

First Statement of Responsibility

Young, David C.

Title Proper by Another Author

4691-

Title Proper

Computational chemistry :a practical guide for applying techniques to real world problems. ]CD[

Place of Publication, Distribution, etc.

New York

Name of Publisher, Distributor, etc.

Wiley

Date of Publication, Distribution, etc.

c2001

Specific Material Designation and Extent of Item

xxiv, 381 p. : ill. ; 25 cm.

Text of Note

Includes index

Text of Note

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 -- 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 -- Applications. The computational chemist's view of the periodic table -- Biomolecules -- Simulating liquids -- Polymers -- Solids and surfaces -- Appendix: Software packages -- Appendix 1: Integrated packages -- Appendix 2: Ab initio and DFT software -- Appendix 3: Semiempirical software -- Appendix 4: Molecular mechanics/molecular dynamics/Monte Carlo software -- Appendix 5: Graphics packages -- Appendix 6: Special-purpose programs

Entry Element

Mathematics ، Chemistry

Entry Element

Data processing ، Chemistry

Entry Element

Computer simulation ، Chemistry

Relator Code

AU

Entry Element

David C. Young

TI

Shelving Form of Title, Author, Author/Title

ش دیداری شنیداری‌بخ