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Computational Chemistry A Practical Guide For Applying Techniques To Real World Problems David C Young 🔍
Unknown Wiley-Interscience, John Wiley & Sons, Inc., New York, 2001
英语 [en] · 西班牙语 [es] · FB2 · 1.3MB · 2001 · 📘 非小说类图书 · 🚀/lgli/zlib · Save
描述
A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry. • Focuses on when and how to apply different computational techniques. • Addresses computational chemistry connections to biochemical systems and polymers. • Provides a prioritized list of methods for attacking difficult computational chemistry problems, and compares advantages and disadvantages of various approximation techniques. • Describes how the choice of methods of software affects requirements for computer memory and processing time.
备用文件名
zlib/Mathematics/Computational Mathematics/Unknown/Computational Chemistry A Practical Guide For Applying Techniques To Real World Problems David C Young_11179640.fb2
备选作者
David Young; John Wiley and Sons
备选作者
David C. Young
备选作者
Young, David
备用出版商
Jossey-Bass, Incorporated Publishers
备用出版商
John Wiley & Sons, Incorporated
备用出版商
WILEY COMPUTING Publisher
备用版本
United States, United States of America
备用版本
New York, New York State, 2001
备用版本
1st ed, S.l, 2001
备用版本
New York, 2002
备用版本
March 7, 2001
元数据中的注释
Includes bibliographical references and index.
Online version licensed for access by U. of T. users.
元数据中的注释
Includes index.
Description based on print version record.
备用描述
A complete bench-top guide to basic and advanced techniques used to solve real world research problemsThanks to the proliferation of inexpensive, easy-to-use computational chemistry programs, the average laboratory chemist now has access to powerful tools once reserved solely for highly trained specialists. Computational Chemistry was designed specifically to enable chemists to add computational chemistry techniques to their working arsenal. This book supplies the expert advice and guidance needed to confidently choose and successfully apply the correct computational chemistry techniques to an array of real world scientific problems. Computational chemist David Young provides clear-cut descriptions and step-by-step instructions for solving technical problems. He explores basic techniques in the field with a focus on their relative strengths and limitations. In addition, Young treats a range of advanced techniques from an easy-to-understand, nonmathematical standpoint, including transition structures, reaction coordinates, reaction rates, convergence problems, QM/MM, solvation, nonlinear optical properties, relativistic effects, mesoscale methods, and more. Computational Chemistry features:*Prioritized lists of methods for attacking difficult computational chemistry problems *Brief critical reviews of most commercially available software packages, assessing each for its overall effectiveness and practical utility *A review of the material from the perspective of various chemical systems (such as organic molecules, inorganics, biomolecules, polymers, liquids, or solids)
备用描述
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. David C. Young. Includes Bibliographical References And Index.
备用描述
"A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry. Focuses on when and how to apply different computational techniques. Addresses computational chemistry connections to biochemical systems and polymers. Provides a prioritized list of methods for attacking difficult computational chemistry problems, and compares advantages and disadvantages of various approximation techniques. Describes how the c." -- OCLC
备用描述
PREFACE; ACKNOWLEDGMENTS; SYMBOLS USED IN THIS BOOK; 1. Introduction; 1.1 Models, Approximations, and Reality; 1.2 How Computational Chemistry Is Used; Bibliography; Part I. BASIC TOPICS; 2. Fundamental Principles; 3. Ab initio Methods; 4. Semiempirical Methods; 5. Density Functional Theory; 6. Molecular Mechanics; 7. Molecular Dynamics and Monte Carlo Simulations; 8. Predicting Molecular Geometry; 9. Constructing a Z-Matrix; 10. Using Existing Basis Sets; 11. Molecular Vibrations; 12. Population Analysis; 13. Other Chemical Properties; 14. The Importance of Symmetry
开源日期
2021-01-12
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