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- catalog contributor b12145568.
- catalog created "c2001.".
- catalog date "2001".
- catalog date "c2001.".
- catalog dateCopyrighted "c2001.".
- catalog description "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.".
- catalog description "Includes bibliographical references and index.".
- catalog extent "xxiv, 381 p. :".
- catalog identifier "0471333689 (cloth : alk. paper)".
- catalog issued "2001".
- catalog issued "c2001.".
- catalog language "eng".
- catalog publisher "New York : Wiley-Interscience,".
- catalog subject "542/.85 21".
- catalog subject "Chemistry Computer simulation.".
- catalog subject "Chemistry Data processing.".
- catalog subject "Chemistry Mathematics.".
- catalog subject "Chemistry instrumentation.".
- catalog subject "Chemistry methods.".
- catalog subject "Mathematical Computing.".
- catalog subject "Models, Theoretical.".
- catalog subject "QD 39.3 .M3 Y69c 2001".
- catalog subject "QD39.3.M3 Y68 2001".
- catalog tableOfContents "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.".
- catalog title "Computational chemistry : a practical guide for applying techniques to real world problems / David C. Young.".
- catalog type "text".