Hinchliffe A. (Ed.) Chemical Modelling: Applications and Theory, Volume 1

The Royal Society of Chemistry, 2000. – 528 p. – ISBN: 0854042547.Reflecting the growing volume of published work in this field, researchers will find this book an invaluable source of information on current methods and applications.Electric Multiples, Polarizabilities and HyperpolarizabilitiesPerturbation of Molecules by Static Electric Fields: General Theory
Frequency-Dependent Polarizabilities: General Theory
Methods of Calculation: Development from 1970 to 1998
Review of Literature: 1998-May 1999
Polarizabilities and Hyperpolarizabilities of Larger Molecules
Atomic Structure ComputationsMethods with Coefficients Dependent on the Frequency of the Problem
Theory for Constructing Methods with Constant Coefficients for the Numerical Solution of Schrodinger Type Equations
Methods with Constant Coefficients
Variable-Step Methods
P-Stable Methods of High Exponential Order
Matrix Methods for the One-Dimensional Eigenvalue Schrodinger Equation
Runga-Kutta and Runga-Kutta-Nystrom Methods for Specific Schrodinger Equations
Two Dimensional Eigenvalue Schrodinger Equation
Numerical Illustrations for the Methods with Constant Coefficients and the Variable-Step Methods
Atoms in MoleculesTheoretical
The Laplacian
Electron Densities from High-resolution X-ray Diffraction
Chemical Bonding
Hydrogen Bonding
ReactionsDisclaimer
Modelling Biological SystemsG-Protein Coupled Receptors
Protein-Protein Docking
Simulations on the Early Stages of Protein Folding
Simulations on DNA
Free Energy Calculations
Continuum Methods
Hybrid QM/MM Calculations
Car-Parrinello Calculations
Relativistic Pseudopotential Calculations, 1993-June 1999
Methods
Applications by Element
Some Applications by Subject
Density-Functional TheoryFundamentals
Structural Properties
Vibrations
Relative Energies
Chemical Reactions
Weak Bonds
The Total Electron Density
The Orbitals
Excitations
Spin Properties
Electrostatic Fields
Solvation
Solids
Liquids
Surfaces as Catalysts
Intermediate-sized Systems
Conclusions
Many-body Perturbation Theory and Its Application to the Molecular Electronic Structure ProblemTheoretical Apparatus and Practical Algorithms
Applications of Many-body Perturbation Theory
Future Directions
New Developments on the Quantum Theory of Large Molecules and PolymersThe Treatment of Large Molecules Using Solid State Physical Methods Developed for Aperiodic Chains
Correlation Corrected Energy Band Structures of Different Periodic Polymers
Application of First Principles Density Functional Theory (DFT) to Polymers
Non-linear Optical Properties of Polymers
Conformational Solitons in DNA and Their Possible Role in Cancer Inhibition