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Young, David C., 1964-

Computational chemistry : a practical guide for applying techniques to real world problems / David C. Young. - xxiv, 381 pages : illustrations ; 25 cm.

Includes index.

Includes bibliographical references and index.

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 -- Simulating liquids -- Polymers -- Solids and surfaces.

ISBN: 0471333689 9780471333685

LCCN: 00063341

Subjects--Topical Terms:
Chemistry--Mathematics.
Chemistry--Data processing.
Chemistry--Computer simulation.

LC Class. No.: QD39.3.M3 / Y68 2001