Ebook
Reviews in Computational Chemistry, Volume 25ISBN: 9780470189061
400 pages
November 2007

Reviews in Computational Chemistry
Kenny B. Lipkowitz and Thomas R. Cundari
This Volume, Like Those Prior To It, Features Pedagogically Driven Reviews By Experts In Various Fields Of Computational Chemistry. Volume 25 Contains: Eight Chapters Covering The Glass Transition In Polymer Melts, Atomistic Modeling Of Friction, The Computation Of Free Volume, Structural Order And Entropy Of Liquids And Glasses, The Reactivity Of Materials At Extreme Conditions, Magnetic Properties Of Transition Metal Clusters, Multiconfigurational Quantum Methods For The Treatment Of Heavy Metals, Recursive Solutions To Large Eigenvalue Problems, And The Development And Uses Of Artificial Intelligence In Chemistry.
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"Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."
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"One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Introduction.
Phenomenology of the Glass Transition.
Model Building.
Chemically Realistic Modeling.
CoarseGrained Models.
CoarseGrained Models of the BeadSpring Type.
The BondFluctuation Lattice Model.
Simulation Methods.
Monte Carlo Methods.
Molecular Dynamics Method.
Thermodynamic Properties.
Dynamics in SuperCooled Polymer Melts.
Dynamics in the BeadSpring Model.
Dynamics in 1,4Polybutadiene.
Dynamic Heterogeneity.
Summary.
Acknowledgments.
References.
2. Atomistic Modeling of Friction (Nicholas J. Mosey and Martin H. Muser).
Introduction.
Theoretical Background.
Friction Mechanisms.
LoadDependence of Friction.
VelocityDependence 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 AtomicScale Roughness.
Superlubricity.
SelfAssembled Monolayers.
Tribochemistry.
Concluding Remarks.
Acknowledgments.
References.
3. Computing Free Volume, Structural Order, and Entropy of Liquids and Glasses (Jeetain Mittal, William P. Krekelberg, Jeffrey R. Errington, and Thomas M. Truskett).
Introduction.
Metrics for Structural Order.
CrystalIndependent 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 (Laurence E. Fried).
Introduction.
Chemical Equilibrium.
Atomistic Modeling of CondensedPhase Reactions.
First Principles Simulations of High Explosives.
Conclusions.
Acknowledgments.
References.
5. Magnetic Properties of Atomic Clusters of the Transition Elements (Julio A. Alonso).
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.
SpinDensity Functional Theory.
General Density Functional Theory.
Spin Polarization in Density Functional Theory.
Local SpinDensity 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 ActinideContaining Systems Studied with Multiconfigurational Quantum Chemical Methods (Laura Gagliardi).
Introduction.
The Multiconfigurational Approach.
The Complete Active Space SCF Method.
Multiconfigurational SecondOrder Perturbation Theory, CASPT2.
Treatment of Relativity.
Relativistic AO Basis Sets.
The Multiple Metal–Metal Bond in Re_{2}Cl^{2}_{8} and Related Systems.
The Cr–Cr Multiple Bond.
Cu_{2}O_{2} 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 (Hua Guo).
Introduction.
Quantum Mechanics and Eigenproblems.
Discretization.
Direct Diagonalization.
Scaling Laws and Motivation for Recursive Diagonalization.
Recursion and the Krylov Subspace.
Lanczos Recursion.
Exact Arithmetic.
FinitePrecision Arithmetic.
Extensions of the Original Lanczos Algorithm.
Transition Amplitudes.
Expectation Values.
Chebyshev Recursion.
Chebyshev Operator and Cosine Propagator.
Spectral Method.
FilterDiagonalization.
FilterDiagonalization Based on Chebyshev Recursion.
LowStorage FilterDiagonalization.
FilterDiagonalization Based on Lanczos Recursion.
Symmetry Adaptation.
ComplexSymmetric 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 (Hugh Cartwright).
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?
SelfOrganizing Maps.
Where Is The Learning?
Some Applications of SOMs.
Expert Systems.
Conclusion.
References.
Author Index.
Subject Index.