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Table Of Contents

INTRODUCTION
SOME BASICS OF SCF THEORY
DIRECT SCF METHODS AND TWO-ELECTRON INTEGRAL SCREENING
Schwarz Integral Estimates
Multipole-Based Integral Estimates (MBIE)
CALCULATION OF INTEGRALS VIA MULTIPOLE EXPANSION
A First Example
Derivation of the Multipole Expansion
The Fast Multipole Method: Breaking the Quadratic Wall
Other Approaches
EXCHANGE-TYPE CONTRACTIONS
THE EXCHANGE-CORRELATION MATRIX OF KS-DFT
AVOIDING THE DIAGONALIZATION STEP—DENSITY MATRIX-BASED SCF
General Remarks
Tensor Formalism
Properties of the One-Particle Density Matrix
Density Matrix-Based Energy Functional
‘‘Curvy Steps’’ in Energy Minimization
Implications for Linear-Scaling Calculation of SCF Energies
SCF ENERGY GRADIENTS
MOLECULAR RESPONSE PROPERTIES AT THE SCF LEVEL
Vibrational Frequencies
NMR Chemical Shieldings
Density Matrix-Based Coupled Perturbed SCF (D-CPSCF)
OUTLOOK ON ELECTRON CORRELATION METHODS FOR LARGE SYSTEMS
Long-Range Behavior of Correlation Effects
Implications
CONCLUSIONS
REFERENCES
The Branching Plane
Characterizing Conical Intersections: Topography
Derivative Coupling
ELECTRONIC STRUCTURE METHODS FOR EXCITED STATES
Multiconfiguration Self-Consistent Field (MCSCF)
Multireference Configuration Interaction (MRCI)
Single Reference Methods
Three-State Conical Intersections
Spin-Orbit Coupling and Conical Intersections
CONCLUSIONS AND FUTURE DIRECTIONS
ACKNOWLEDGMENTS
VARIATIONAL TRANSITION STATE THEORY FOR GAS-PHASE REACTIONS
Conventional Transition State Theory
Canonical Variational Transition State Theory
Other Variational Transition State Theories
Quantum Effects on the Reaction Coordinate
PRACTICAL METHODS FOR QUANTIZED VTST CALCULATIONS
The Reaction Path
Evaluation of Partition Functions
Harmonic and Anharmonic Vibrational Energy Levels
QUANTUM EFFECTS ON REACTION COORDINATE MOTION
Large Curvature Transmission Coefficient
The Microcanonically Optimized Transmission Coefficient
Dual-Level Dynamics
REACTIONS IN LIQUIDS
ENSEMBLE-AVERAGED VARIATIONAL TRANSITION STATE THEORY
GAS-PHASE EXAMPLE: HþCH4
LIQUID-PHASE EXAMPLE: MENSHUTKIN REACTION
CONCLUDING REMARKS
Coarse-Grain Modeling of Polymers
Choice of Model
Interaction Sites on the Coarse-Grained Scale
STATIC MAPPING
Single-Chain Distribution Potentials
Simplex
Iterative Structural Coarse-Graining
Mapping Onto Simple Models
DYNAMIC MAPPING
Mapping by Chain Diffusion
Mapping through Local Correlation Times
Direct Mapping of the Lennard–Jones Time
COARSE-GRAINED MONTE CARLO SIMULATIONS
REVERSE MAPPING
A LOOK BEYOND POLYMERS
SHANNON ENTROPY CONCEPT
DESCRIPTOR COMPARISON
INFLUENCE OF BOUNDARY EFFECTS
EXTENSION OF SE ANALYSIS FOR PROFILING OF CHEMICAL LIBRARIES
INFORMATION CONTENT OF ORGANIC MOLECULES
EXAMPLES OF SE AND DSE ANALYSIS
A NONMATHEMATICAL INTRODUCTION TO SVM
THE VAPNIK–CHERVONENKIS DIMENSION
PATTERN CLASSIFICATION WITH LINEAR SUPPORT VECTOR MACHINES
SVM Classification for Linearly Separable Data
NONLINEAR SUPPORT VECTOR MACHINES
Mapping Patterns to a Feature Space
Feature Functions and Kernels
Kernel Functions for SVM
Hard Margin Nonlinear SVM Classification
Soft Margin Nonlinear SVM Classification
n-SVM Classification
Weighted SVM for Imbalanced Classification
Multi-class SVM Classification
SVM REGRESSION
OPTIMIZING THE SVM MODEL
Descriptor Selection
Support Vectors Selection
Jury SVM
Kernels for Biosequences
Kernels for Molecular Structures
PRACTICAL ASPECTS OF SVM CLASSIFICATION
Structure-Odor Relationships for Pyrazines
PRACTICAL ASPECTS OF SVM REGRESSION
Tetrahymena pyriformis
REVIEW OF SVM APPLICATIONS IN CHEMISTRY
Recognition of Chemical Classes and Drug Design
QSAR
Genotoxicity of Chemical Compounds
Chemometrics
Sensors
Chemical Engineering
Text Mining for Scientific Information
SVM RESOURCES ON THE WEB
SVM SOFTWARE
Pharmaceutical Industry
GERMINATION: THE 1960s
GAINING A FOOTHOLD: THE 1970s
GROWTH: THE 1980s
GEMS DISCOVERED: THE 1990s
FINAL OBSERVATIONS
Author Index
Subject Index
P. 1
Reviews in Computational Chemistry

Reviews in Computational Chemistry

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Published by Wiley
THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. Volume 23 COVERS LINEAR SCALING METHODS FOR QUANTUM CHEMISTRY, VARIATIONAL TRANSITION STATE THEORY, COARSE GRAIN MODELING OF POLYMERS, SUPPORT VECTOR MACHINES, CONICAL INTERSECTIONS, ANALYSIS OF INFORMATION CONTENT USING SHANNON ENTROPY, AND HISTORICAL INSIGHTS INTO HOW COMPUTING EVOLVED IN THE PHARMACEUTICAL INDUSTRY.

FROM REVIEWS OF THE SERIES

"Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."
JOURNAL OF MOLECULAR GRAPHICS AND MODELLING

"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

THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. Volume 23 COVERS LINEAR SCALING METHODS FOR QUANTUM CHEMISTRY, VARIATIONAL TRANSITION STATE THEORY, COARSE GRAIN MODELING OF POLYMERS, SUPPORT VECTOR MACHINES, CONICAL INTERSECTIONS, ANALYSIS OF INFORMATION CONTENT USING SHANNON ENTROPY, AND HISTORICAL INSIGHTS INTO HOW COMPUTING EVOLVED IN THE PHARMACEUTICAL INDUSTRY.

FROM REVIEWS OF THE SERIES

"Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."
JOURNAL OF MOLECULAR GRAPHICS AND MODELLING

"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

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Publish date: Feb 26, 2007
Added to Scribd: Jun 15, 2013
Copyright:Traditional Copyright: All rights reservedISBN:9780470116432
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