Essentials of computational chemistry : theories and models

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Essentials of computational chemistry : theories and models / Christopher J. Cramer

版:: 2nd ed
資料種別:: 図書
出版情報:: Chichester, West Sussex, England ; Hoboken, NJ : John Wiley & Sons, c2004
形態:: xx, 596 p. ; 25 cm
著者名:: Cramer, Christopher J., 1961- <DA08694650>
ISBN:: 9780470091821 [0470091827] (pbk. : alk. paper)
9780470091814 [0470091819] (cloth : alk. paper)
書誌ID:: BA71238298

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注記:

Includes bibliographical references and index

主題:

Chemistry, Physical and theoretical--Data processing; Chemistry, Physical and theoretical--Mathematical models

言語:

英語

目次情報:

Preface to the First Edition

Preface to the Second Edition

Acknowledgments

What are Theory, Computation, and Modeling? / 1：

Definition of Terms / 1.1：

Quantum Mechanics / 1.2：

Computable Quantities / 1.3：

Structure / 1.3.1：

Potential Energy Surfaces / 1.3.2：

Chemical Properties / 1.3.3：

Cost and Efficiency / 1.4：

Intrinsic Value / 1.4.1：

Hardware and Software / 1.4.2：

Algorithms / 1.4.3：

Note on Units / 1.5：

Bibliography and Suggested Additional Reading

References

Molecular Mechanics / 2：

History and Fundamental Assumptions / 2.1：

Potential Energy Functional Forms / 2.2：

Bond Stretching / 2.2.1：

Valence Angle Bending / 2.2.2：

Torsions / 2.2.3：

Van der Waals Interactions / 2.2.4：

Electrostatic Interactions / 2.2.5：

Cross Terms and Additional Non-bonded Terms / 2.2.6：

Parameterization Strategies / 2.2.7：

Force-field Energies and Thermodynamics / 2.3：

Geometry Optimization / 2.4：

Optimization Algorithms / 2.4.1：

Optimization Aspects Specific to Force Fields / 2.4.2：

Menagerie of Modern Force Fields / 2.5：

Available Force Fields / 2.5.1：

Validation / 2.5.2：

Force Fields and Docking / 2.6：

Case Study: (2R*,4S*)-1-Hydroxy-2,4-dimethylhex-5-ene / 2.7：

Simulations of Molecular Ensembles / 3：

Relationship Between MM Optima and Real Systems / 3.1：

Phase Space and Trajectories / 3.2：

Properties as Ensemble Averages / 3.2.1：

Properties as Time Averages of Trajectories / 3.2.2：

Molecular Dynamics / 3.3：

Harmonic Oscillator Trajectories / 3.3.1：

Non-analytical Systems / 3.3.2：

Practical Issues in Propagation / 3.3.3：

Stochastic Dynamics / 3.3.4：

Monte Carlo / 3.4：

Manipulation of Phase-space Integrals / 3.4.1：

Metropolis Sampling / 3.4.2：

Ensemble and Dynamical Property Examples / 3.5：

Key Details in Formalism / 3.6：

Cutoffs and Boundary Conditions / 3.6.1：

Polarization / 3.6.2：

Control of System Variables / 3.6.3：

Simulation Convergence / 3.6.4：

The Multiple Minima Problem / 3.6.5：

Force Field Performance in Simulations / 3.7：

Case Study: Silica Sodalite / 3.8：

Foundations of Molecular Orbital Theory / 4：

Quantum Mechanics and the Wave Function / 4.1：

The Hamiltonian Operator / 4.2：

General Features / 4.2.1：

The Variational Principle / 4.2.2：

The Born-Oppenheimer Approximation / 4.2.3：

Construction of Trial Wave Functions / 4.3：

The LCAO Basis Set Approach / 4.3.1：

The Secular Equation / 4.3.2：

H?uckel Theory / 4.4：

Fundamental Principles / 4.4.1：

Application to the Allyl System / 4.4.2：

Many-electron Wave Functions / 4.5：

Hartree-product Wave Functions / 4.5.1：

The Hartree Hamiltonian / 4.5.2：

Electron Spin and Antisymmetry / 4.5.3：

Slater Determinants / 4.5.4：

The Hartree-Fock Self-consistent Field Method / 4.5.5：

Semiempirical Implementations of Molecular Orbital Theory / 5：

Semiempirical Philosophy / 5.1：

Chemically Virtuous Approximations / 5.1.1：

Analytic Derivatives / 5.1.2：

Extended Huckel Theory / 5.2：

CNDO Formalism / 5.3：

INDO Formalism / 5.4：

INDO and INDO/S / 5.4.1：

MINDO/3 and SINDO1 / 5.4.2：

Basic NDDO Formalism / 5.5：

MNDO / 5.5.1：

AM1 / 5.5.2：

PM3 / 5.5.3：

General Performance Overview of Basic NDDO Models / 5.6：

Energetics / 5.6.1：

Geometries / 5.6.2：

Charge Distributions / 5.6.3：

Preface to the First Edition

Preface to the Second Edition

Acknowledgments

What are Theory, Computation, and Modeling? / 1：

Definition of Terms / 1.1：

Quantum Mechanics / 1.2：

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