{"product_id":"reviews-computational-v23-30-reviews-in-computational-chemistry-9780470082010","title":"Reviews Computational V23 30 Reviews in Computational Chemistry","description":"\u003cb\u003eBook Synopsis\u003c\/b\u003e\u003cbr\u003eThe Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered around molecular modeling.\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTrade Review\u003c\/b\u003e\u003cbr\u003e\"...another gem in the...series...a must for any library as well as for the leading labs in the world.\" (\u003ci\u003eJournal of the American Chemical Society\u003c\/i\u003e, August 22, 2007)\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTable of Contents\u003c\/b\u003e\u003cbr\u003e\u003cb\u003e1. Linear-Scaling Methods in Quantum Chemistry\u003c\/b\u003e (Christian Ochsenfeld, Jörg Kussmann, and Daniel S. Lambrecht).  \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eSome Basics of SCF Theory.\u003c\/p\u003e \u003cp\u003eDirect SCF Methods and Two-Electron Integral Screening.\u003c\/p\u003e \u003cp\u003eSchwarz Integral Estimates.\u003c\/p\u003e \u003cp\u003eMultipole-Based Integral Estimates (MBIE).\u003c\/p\u003e \u003cp\u003eCalculation of Integrals via Multipole Expansion.\u003c\/p\u003e \u003cp\u003eA First Example.\u003c\/p\u003e \u003cp\u003eDerivation of the Multipole Expansion.\u003c\/p\u003e \u003cp\u003eThe Fast Multipole Method: Breaking the Quadratic Wall.\u003c\/p\u003e \u003cp\u003eFast Multipole Methods for Continuous Charge Distributions.\u003c\/p\u003e \u003cp\u003eOther Approaches.\u003c\/p\u003e \u003cp\u003eExchange-Type Contractions.\u003c\/p\u003e \u003cp\u003eThe Exchange-Correlation Matrix of KS-DFT.\u003c\/p\u003e \u003cp\u003eAvoiding the Diagonalization Step—Density Matrix-Based SCF.\u003c\/p\u003e \u003cp\u003eGeneral Remarks.\u003c\/p\u003e \u003cp\u003eTensor Formalism.\u003c\/p\u003e \u003cp\u003eProperties of the One-Particle Density Matrix.\u003c\/p\u003e \u003cp\u003eDensity Matrix-Based Energy Functional.\u003c\/p\u003e \u003cp\u003e‘‘Curvy Steps’’ in Energy Minimization.\u003c\/p\u003e \u003cp\u003eDensity Matrix-Based Quadratically Convergent SCF (D-QCSCF).\u003c\/p\u003e \u003cp\u003eImplications for Linear-Scaling Calculation of SCF Energies.\u003c\/p\u003e \u003cp\u003eSCF Energy Gradients.\u003c\/p\u003e \u003cp\u003eMolecular Response Properties at the SCF Level.\u003c\/p\u003e \u003cp\u003eVibrational Frequencies.\u003c\/p\u003e \u003cp\u003eNMR Chemical Shieldings.\u003c\/p\u003e \u003cp\u003eDensity Matrix-Based Coupled Perturbed SCF (D-CPSCF).\u003c\/p\u003e \u003cp\u003eOutlook on Electron Correlation Methods for Large Systems.\u003c\/p\u003e \u003cp\u003eLong-Range Behavior of Correlation Effects.\u003c\/p\u003e \u003cp\u003eRigorous Selection of Transformed Products via Multipole-Based Integral Estimates (MBIE).\u003c\/p\u003e \u003cp\u003eImplications.\u003c\/p\u003e \u003cp\u003eConclusions.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2. Conical Intersections in Molecular Systems\u003c\/b\u003e (Spiridoula Matsika).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eGeneral Theory.\u003c\/p\u003e \u003cp\u003eThe Born–Oppenheimer Approximation and its Breakdown: Nonadiabatic Processes.\u003c\/p\u003e \u003cp\u003eAdiabatic-Diabatic Representation.\u003c\/p\u003e \u003cp\u003eThe Noncrossing Rule.\u003c\/p\u003e \u003cp\u003eThe Geometric Phase Effect.\u003c\/p\u003e \u003cp\u003eConical Intersections and Symmetry.\u003c\/p\u003e \u003cp\u003eThe Branching Plane.\u003c\/p\u003e \u003cp\u003eCharacterizing Conical Intersections: Topography.\u003c\/p\u003e \u003cp\u003eDerivative Coupling.\u003c\/p\u003e \u003cp\u003eElectronic Structure Methods for Excited States.\u003c\/p\u003e \u003cp\u003eMulticonfiguration Self-Consistent Field (MCSCF).\u003c\/p\u003e \u003cp\u003eMultireference Configuration Interaction (MRCI).\u003c\/p\u003e \u003cp\u003eComplete Active Space Second-Order Perturbation Theory (CASPT2).\u003c\/p\u003e \u003cp\u003eSingle Reference Methods.\u003c\/p\u003e \u003cp\u003eChoosing Electronic Structure Methods for Conical Intersections.\u003c\/p\u003e \u003cp\u003eLocating Conical Intersections.\u003c\/p\u003e \u003cp\u003eDynamics.\u003c\/p\u003e \u003cp\u003eApplications.\u003c\/p\u003e \u003cp\u003eConical Intersections in Biologically Relevant Systems.\u003c\/p\u003e \u003cp\u003eBeyond the Double Cone.\u003c\/p\u003e \u003cp\u003eThree-State Conical Intersections.\u003c\/p\u003e \u003cp\u003eSpin-Orbit Coupling and Conical Intersections.\u003c\/p\u003e \u003cp\u003eConclusions and Future Directions.\u003c\/p\u003e \u003cp\u003eAcknowledgments.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3. Variational Transition State Theory with Multidimensional Tunneling\u003c\/b\u003e (Antonio Fernandez-Ramos, Benjamin A. Ellingson, Bruce C. Garrett, and Donald G. Truhlar).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eVariational Transition State Theory for Gas-Phase Reactions.\u003c\/p\u003e \u003cp\u003eConventional Transition State Theory.\u003c\/p\u003e \u003cp\u003eCanonical Variational Transition State Theory.\u003c\/p\u003e \u003cp\u003eOther Variational Transition State Theories.\u003c\/p\u003e \u003cp\u003eQuantum Effects on the Reaction Coordinate.\u003c\/p\u003e \u003cp\u003ePractical Methods for Quantized VTST Calculations.\u003c\/p\u003e \u003cp\u003eThe Reaction Path.\u003c\/p\u003e \u003cp\u003eEvaluation of Partition Functions.\u003c\/p\u003e \u003cp\u003eHarmonic and Anharmonic Vibrational Energy Levels.\u003c\/p\u003e \u003cp\u003eCalculations of Generalized Transition State Number of States.\u003c\/p\u003e \u003cp\u003eQuantum Effects on Reaction Coordinate Motion.\u003c\/p\u003e \u003cp\u003eMultidimensional Tunneling Corrections Based on the Adiabatic Approximation.\u003c\/p\u003e \u003cp\u003eLarge Curvature Transmission Coefficient.\u003c\/p\u003e \u003cp\u003eThe Microcanonically Optimized Transmission Coefficient.\u003c\/p\u003e \u003cp\u003eBuilding the PES from Electronic Structure Calculation.\u003c\/p\u003e \u003cp\u003eDirect Dynamics with Specific Reaction Parameters.\u003c\/p\u003e \u003cp\u003eInterpolated VTST.\u003c\/p\u003e \u003cp\u003eDual-Level Dynamics.\u003c\/p\u003e \u003cp\u003eReactions in Liquids.\u003c\/p\u003e \u003cp\u003eEnsemble-Averaged Variational Transition State Theory.\u003c\/p\u003e \u003cp\u003eGas-Phase Example: H +CH\u003csub\u003e4\u003c\/sub\u003e.\u003c\/p\u003e \u003cp\u003eLiquid-Phase Example: Menshutkin Reaction.\u003c\/p\u003e \u003cp\u003eConcluding Remarks.\u003c\/p\u003e \u003cp\u003eAcknowledgments.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4. Coarse-Grain Modeling of Polymers\u003c\/b\u003e (Roland Faller).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eDefining the System.\u003c\/p\u003e \u003cp\u003eChoice of Model.\u003c\/p\u003e \u003cp\u003eInteraction Sites on the Coarse-Grained Scale.\u003c\/p\u003e \u003cp\u003eStatic Mapping.\u003c\/p\u003e \u003cp\u003eSingle-Chain Distribution Potentials.\u003c\/p\u003e \u003cp\u003eSimplex.\u003c\/p\u003e \u003cp\u003eIterative Structural Coarse-Graining.\u003c\/p\u003e \u003cp\u003eMapping Onto Simple Models.\u003c\/p\u003e \u003cp\u003eDynamic Mapping.\u003c\/p\u003e \u003cp\u003eMapping by Chain Diffusion.\u003c\/p\u003e \u003cp\u003eMapping through Local Correlation Times.\u003c\/p\u003e \u003cp\u003eDirect Mapping of the Lennard-Jones Time.\u003c\/p\u003e \u003cp\u003eCoarse-Grained Monte Carlo Simulations.\u003c\/p\u003e \u003cp\u003eReverse Mapping.\u003c\/p\u003e \u003cp\u003eA Look Beyond Polymers.\u003c\/p\u003e \u003cp\u003eConclusions.\u003c\/p\u003e \u003cp\u003eAcknowledgments.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5. Analysis of Chemical Information Content Using Shannon Entropy\u003c\/b\u003e (Jeffrey W. Godden and JÜrgen Bajorath).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eShannon Entropy Concept.\u003c\/p\u003e \u003cp\u003eDescriptor Comparison.\u003c\/p\u003e \u003cp\u003eInfluence of Boundary Effects.\u003c\/p\u003e \u003cp\u003eExtension of SE Analysis for Profiling of Chemical Libraries.\u003c\/p\u003e \u003cp\u003eInformation Content of Organic Molecules.\u003c\/p\u003e \u003cp\u003eShannon Entropy in Quantum Mechanics, Molecular Dynamics, and Modeling.\u003c\/p\u003e \u003cp\u003eExamples of SE and DSE Analysis.\u003c\/p\u003e \u003cp\u003eConclusions.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6. Applications of Support Vector Machines in Chemistry\u003c\/b\u003e (Ovidiu Ivanciuc).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eA Nonmathematical Introduction to SVM.\u003c\/p\u003e \u003cp\u003ePattern Classification.\u003c\/p\u003e \u003cp\u003eThe Vapnik–Chervonenkis Dimension.\u003c\/p\u003e \u003cp\u003ePattern Classification with Linear Support Vector Machines.\u003c\/p\u003e \u003cp\u003eSVM Classification for Linearly Separable Data.\u003c\/p\u003e \u003cp\u003eLinear SVM for the Classification of Linearly Non-Separable Data.\u003c\/p\u003e \u003cp\u003eNonlinear Support Vector Machines.\u003c\/p\u003e \u003cp\u003eMapping Patterns to a Feature Space.\u003c\/p\u003e \u003cp\u003eFeature Functions and Kernels.\u003c\/p\u003e \u003cp\u003eKernel Functions for SVM.\u003c\/p\u003e \u003cp\u003eHard Margin Nonlinear SVM Classification.\u003c\/p\u003e \u003cp\u003eSoft Margin Nonlinear SVM Classification.\u003c\/p\u003e \u003cp\u003en-SVM Classification.\u003c\/p\u003e \u003cp\u003eWeighted SVM for Imbalanced Classification.\u003c\/p\u003e \u003cp\u003eMulti-class SVM Classification.\u003c\/p\u003e \u003cp\u003eSVM Regression.\u003c\/p\u003e \u003cp\u003eOptimizing the SVM Model.\u003c\/p\u003e \u003cp\u003eDescriptor Selection.\u003c\/p\u003e \u003cp\u003eSupport Vectors Selection.\u003c\/p\u003e \u003cp\u003eJury SVM.\u003c\/p\u003e \u003cp\u003eKernels for Biosequences.\u003c\/p\u003e \u003cp\u003eKernels for Molecular Structures.\u003c\/p\u003e \u003cp\u003ePractical Aspects of SVM Classification.\u003c\/p\u003e \u003cp\u003ePredicting the Mechanism of Action for Polar and Nonpolar Narcotic Compounds.\u003c\/p\u003e \u003cp\u003ePredicting the Mechanism of Action for Narcotic and Reactive Compounds.\u003c\/p\u003e \u003cp\u003ePredicting the Mechanism of Action from Hydrophobicity and Experimental Toxicity.\u003c\/p\u003e \u003cp\u003eClassifying the Carcinogenic Activity of Polycyclic Aromatic Hydrocarbons.\u003c\/p\u003e \u003cp\u003eStructure-Odor Relationships for Pyrazines.\u003c\/p\u003e \u003cp\u003ePractical Aspects of SVM Regression.\u003c\/p\u003e \u003cp\u003eSVM Regression QSAR for the Phenol Toxicity to Tetrahymena pyriformis.\u003c\/p\u003e \u003cp\u003eSVM Regression QSAR for Benzodiazepine Receptor Ligands.\u003c\/p\u003e \u003cp\u003eSVM Regression QSAR for the Toxicity of Aromatic Compounds to Chlorella vulgaris.\u003c\/p\u003e \u003cp\u003eSVM Regression QSAR for Bioconcentration Factors.\u003c\/p\u003e \u003cp\u003eReview of SVM Applications in Chemistry.\u003c\/p\u003e \u003cp\u003eRecognition of Chemical Classes and Drug Design.\u003c\/p\u003e \u003cp\u003eQSAR.\u003c\/p\u003e \u003cp\u003eGenotoxicity of Chemical Compounds.\u003c\/p\u003e \u003cp\u003eChemometrics.\u003c\/p\u003e \u003cp\u003eSensors.\u003c\/p\u003e \u003cp\u003eChemical Engineering.\u003c\/p\u003e \u003cp\u003eText Mining for Scientific Information.\u003c\/p\u003e \u003cp\u003eSVM Resources on the Web.\u003c\/p\u003e \u003cp\u003eSVM Software.\u003c\/p\u003e \u003cp\u003eConclusions.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7. How Computational Chemistry Became Important in the Pharmaceutical Industry\u003c\/b\u003e (Donald B. Boyd).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eGermination: The 1960s.\u003c\/p\u003e \u003cp\u003eGaining a Foothold: The 1970s.\u003c\/p\u003e \u003cp\u003eGrowth: The 1980s.\u003c\/p\u003e \u003cp\u003eGems Discovered: The 1990s.\u003c\/p\u003e \u003cp\u003eFinal Observations.\u003c\/p\u003e \u003cp\u003eAcknowledgments.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003eAuthor Index.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003eSubject Index.\u003c\/b\u003e\u003c\/p\u003e","brand":"Wiley","offers":[{"title":"Default Title","offer_id":53515413881175,"sku":"9780470082010","price":177.26,"currency_code":"GBP","in_stock":true}],"url":"https:\/\/bookcurl.com\/products\/reviews-computational-v23-30-reviews-in-computational-chemistry-9780470082010","provider":"Book Curl","version":"1.0","type":"link"}