Lipkowitz Kenny B., Boyd Donald B. (ed.). Reviews in Computational Chemistry. Volume 06

Wiley-VCH, Inc., 1995. – 480 p.
This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: continuum solvation models: classical and quantum mechanical implementations, molecular mechanics force fields for modeling inorganic and organometallic compounds, computational methods for modeling polymers, high performance computing in computational chemistry, molecular modeling software in use.Contributors to Previous VolumesContinuum Solvation Models: Classical and Quantum Mechanical Implementations
Christopher J. Cramer and Donald G. TruhlarAqueous Solvation Components
Aqueous Solvation Modeling
Thermodynamics of Solvation
Continuum Solvation Models: Theory and Applicability
Classical Models
Quantum Mechanical Models
Comparison of Continuum Models
Survey of Selected SMx Results
Organic Chemistry
Biochemistry
Future Directions and Concluding RemarksMolecular Mechanics Force Fields for Modeling Inorganic and Organometallic Compounds
Clark R. Landis, Daniel M. Root, and Thomas ClevelandMolecular Mechanics Force Fields and Inorganic Problems
Reviews
What Makes Inorganic Problems Different?
The Valence Force Field and Organic Molecular Mechanics Computations Problems in Extending Molecular Mechanics Methods to Inorganic Systems
Alternatives to the Standard Molecular Mechanics Force Fields
Applications of Molecular Mechanics to Transition Metal Complexes
Macrocyclic Ligands
Open-Chain Ligands
Ligand Steric Effects
Organometallic Complexes
Catalysis
Transition Metal Clusters
Main Group Molecular Mechanics
Small Molecules
Large SystemsComputational Methods for Modeling Polymers: An Introduction
Vassilios GaliatsatosGoing From Small Molecules to Large Ones
Overview of the Literature
The Scope of Quantum Mechanical Calculations for Polymers
Molecular Mechanics and Atomistic Simulations
General Principles of Molecular Dynamics
General Principles of the Monte Carlo Method
Not All Macromolecules are Alike: What Works for Proteins May Not Work for Synthetic Polymers
Single Chain Studies
Simple Polymer Chain Models
The Venerable Rotational Isomeric State Model
Dynamic Rotational Isomeric State (DRIS) Model
Monte Carlo Simulations of Single Chains
Applications of Molecular Dynamics Studies of Single Chains
Modeling Amorphous Polymers in the Bulk
Applications Based on Molecular Dynamics Methods
Applications Based on Monte Carlo Methods
Polymer Reference Site Interaction Model (PRISM)
Concluding RemarksHigh Performance Computing in Computational Chemistry: Methods and Machines
Rick A. Kendall, Robert J. Harrison, Rik ]. Littlefield, and Martyn F. GuestBackground Concepts and Nomenclature
Nonuniform Memory Access (NUMA)
Granularity of Tasks
Load Balance
Amdahl's Law
Application Performance Modeling
Programming Models and Tools
Parallel Programming Languages and Environments
High Performance FORTRAN
Message Passing
Ada
occam
Linda
Strand and PCN
Requisite Computer Science Efforts
Parallel Linear Algebra
Performance Analysis
Large-Scale Software and Message Passing
Partial Review of Chemistry Applications Development
General Overview
The LCAP Project
Molecular Electronic Structure
Survey of Parallel Electronic Structure Developments
Molecular Dynamics
Reactive Scattering and Quantum Dynamics
Conclusions
Concept Glossary
Appendix
MPP Systems
MPP Hardware and Software
MasPar MP-1 and MP2 (DECmpp 12000)
Moderately Parallel Computers
Computational Chemistry Efforts of VendorsMolecular Modeling Software in Use: Publication Trends
Donald B. BoydIntroduction: Gauging Usefulness of Computational Chemistry Software
The Publication Record Provides an Answer
Limitations of Database Searching
Results from the qACS File: Onward and Upward
General Molecular Modeling
Empirical Force Fields
Quantum Chemistry
Molecular Database Management
Other Comparisons: Drawing, De Novo Design, QCPE
Corroboration from Other Literature Sources
The Changing Face of Computational Chemistry
Conclusions: The Software Market and Software Usage Revealed by the LiteratureAppendix 1: Published Force Field Parameters
Eiji Osawa and Kenny B. LipkowitzAppendix 2: Compendium of Software for Molecular Modeling
Donald B. BoydSoftware for Personal Computers
General Purpose Molecular Modeling
Quantum Chemistry Calculations
Databases of Molecular Structures
Molecular Graphics and Other Applications
Software for Minicomputers, Superminicomputers, Workstations, and Supercomputers
General Purpose Molecular Modeling
Quantum Chemistry Calculations
Databases of Molecular Structures
Molecular Graphics and Other ApplicationsAuthor Index
Subject Index