Reviews in Computational Chemistry / Reviews in Computational Chemistry, Volume 25

Name: Reviews in Computational Chemistry / Reviews in Computational Chemistry, Volume 25
Brand: Wiley-VCH
Price: 223.99 EUR
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Kenny B. Lipkowitz Tom Cundari(Herausgeber*in)

Wiley-VCH (Verlag)

2. Auflage

Erschienen am 12. Juli 2008

400 Seiten

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Inhalt

Intro
Reviews in Computational Chemistry
Contents
1. Determining the Glass Transition in Polymer Melts
Introduction
Phenomenology of the Glass Transition
Model Building
Chemically Realistic Modeling
Coarse-Grained Models
Coarse-Grained Models of the Bead-Spring Type
The Bond-Fluctuation Lattice Model
Simulation Methods
Monte Carlo Methods
Molecular Dynamics Method
Thermodynamic Properties
Dynamics in Super-Cooled Polymer Melts
Dynamics in the Bead-Spring Model
Dynamics in 1,4-Polybutadiene
Dynamic Heterogeneity
Summary
Acknowledgments
References
2. Atomistic Modeling of Friction
Introduction
Theoretical Background
Friction Mechanisms
Load-Dependence of Friction
Velocity-Dependence of Friction
Role of Interfacial Symmetry
Computational Aspects
Surface Roughness
Imposing Load and Shear
Imposing Constant Temperature
Bulk Systems
Computational Models
Selected Case Studies
Instabilities, Hysteresis, and Energy Dissipation
The Role of Atomic-Scale Roughness
Superlubricity
Self-Assembled Monolayers
Tribochemistry
Concluding Remarks
Acknowledgments
References
3. Computing Free Volume, Structural Order, and Entropy of Liquids and Glasses
Introduction
Metrics for Structural Order
Crystal-Independent Structural Order Metrics
Structural Ordering Maps
Free Volume
Identifying Cavities and Computing Their Volumes
Computing Free Volumes
Computing Thermodynamics from Free Volumes
Relating Dynamics to Free Volumes
Entropy
Testing the Adam-Gibbs Relationship
An Alternative to Adam-Gibbs?
Conclusions
Acknowledgments
References
4. The Reactivity of Energetic Materials at Extreme Conditions
Introduction
Chemical Equilibrium
Atomistic Modeling of Condensed-Phase Reactions
First Principles Simulations of High Explosives
Conclusions
Acknowledgments
References
5. Magnetic Properties of Atomic Clusters of the Transition Elements
Introduction
Basic Concepts
Experimental Studies of the Dependence of the Magnetic Moments with Cluster Size
Simple Explanation of the Decay of the Magnetic Moments with Cluster Size
Tight Binding Method
Tight Binding Approximation for the d Electrons
Introduction of s and p Electrons
Formulation of the Tight Binding Method in the Notation of Second Quantization
Spin-Density Functional Theory
General Density Functional Theory
Spin Polarization in Density Functional Theory
Local Spin-Density Approximation (LSDA)
Noncollinear Spin Density Functional Theory
Measurement and Interpretation of the Magnetic Moments of Nickel Clusters
Interpretation Using Tight Binding Calculations
Influence of the s Electrons
Density Functional Calculations for Small Nickel Clusters
Orbital Polarization
Clusters of Other 3d Elements
Chromium and Iron Clusters
Manganese Clusters
Clusters of the 4d Elements
Rhodium Clusters
Ruthenium and Palladium Clusters
Effect of Adsorbed Molecules
Determination of Magnetic Moments by Combining Theory and Photodetachment Spectroscopy
Summary and Prospects
Appendix. Calculation of the Density of Electronic States within the Tight Binding Theory by the Method of Moments
Acknowledgments
References
6. Transition Metal- and Actinide-Containing Systems Studied with Multiconfigurational Quantum Chemical Methods
Introduction
The Multiconfigurational Approach
The Complete Active Space SCF Method
Multiconfigurational Second-Order Perturbation Theory, CASPT2
Treatment of Relativity
Relativistic AO Basis Sets
The Multiple Metal-Metal Bond in Re2Cl8 2 and Related Systems
The Cr-Cr Multiple Bond
Cu2O2 Theoretical Models
Spectroscopy of Triatomic Molecules Containing One Uranium Atom
Actinide Chemistry in Solution
The Actinide-Actinide Chemical Bond
Inorganic Chemistry of Diuranium
Conclusions
Acknowledgments
References
7. Recursive Solutions to Large Eigenproblems in Molecular Spectroscopy and Reaction Dynamics
Introduction
Quantum Mechanics and Eigenproblems
Discretization
Direct Diagonalization
Scaling Laws and Motivation for Recursive Diagonalization
Recursion and the Krylov Subspace
Lanczos Recursion
Exact Arithmetic
Finite-Precision Arithmetic
Extensions of the Original Lanczos Algorithm
Transition Amplitudes
Expectation Values
Chebyshev Recursion
Chebyshev Operator and Cosine Propagator
Spectral Method
Filter-Diagonalization
Filter-Diagonalization Based on Chebyshev Recursion
Low-Storage Filter-Diagonalization
Filter-Diagonalization Based on Lanczos Recursion
Symmetry Adaptation
Complex-Symmetric Problems
Propagation of Wave Packets and Density Matrices
Applications
Bound States and Spectroscopy
Reaction Dynamics
Lanczos vs. Chebyshev
Summary
Acknowledgments
References
8. Development and Uses of Artificial Intelligence in Chemistry
Introduction
Evolutionary Algorithms
Principles of Genetic Algorithms
Genetic Algorithm Implementation
Why Does the Genetic Algorithm Work?
Where Is the Learning in the Genetic Algorithm?
What Can the Genetic Algorithm Do?
What Can Go Wrong with the Genetic Algorithm?
Neural Networks
Neural Network Principles
Neural Network Implementation
Why Does the Neural Network Work?
What Can We Do with Neural Networks?
What Can Go Wrong?
Self-Organizing Maps
Where Is The Learning?
Some Applications of SOMs
Expert Systems
Conclusion
References
Author Index
Subject Index

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