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Computational Chemistry : A Practical Guide for Applying Techniques to Real World Problems by David C. Young is a nonfiction available to read on EtoBox.

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Hardback, ex-library, with usual stamps and markings, in good all round condition. No dust jacket Basic topics -- Fundamental principles -- Ab initio methods -- Semiempirical methods -- Density functional theory -- Molecular mechanics -- Molecular dynamics and Monto Carlo simulations -- Predicting molecular geometry -- Constructing a Z-matrix -- Using existing basis sets -- Molecular vibrations -- Population analysis -- Other chemical properties -- 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 of customization -- Force field customization -- Structure-property relationships -- Computing NMR chemical shifts -- Nonlinear optical properties -- Relativistic effects -- Band structures -- Mesoscale methods -- Synthesis route prediction -- Applications -- Computational chemist's view of the periodic table -- Biomolecules --

Who reads Computational Chemistry : A Practical Guide for Applying Techniques to Real World Problems?

Author

David C. Young

Publisher

Wiley-Interscience

Published

2001

Language

EN

ISBN

9781280541681

Category

nonfiction

Subjects

Science, Chemistry, Mathematics