{"product_id":"reviews-in-computational-chemistry-volume-23-hardback-9780470082010","title":"Reviews in Computational Chemistry, Volume 23 (Hardback) 9780470082010","description":"\u003cfont face=\"Georgia\"\u003e\r\n\u003cp\u003e\u003cfont size=\"6\"\u003eReviews in Computational Chemistry, Volume 23\u003c\/font\u003e\u003cbr\u003e\r\n\r\n\r\n\r\n\r\n\r\n\u003c\/p\u003e\n\u003cp\u003e\u003cfont size=\"4\"\u003eKenny B. Lipkowitz (Edited by), KB Lipkowitz (Author), Thomas R. Cundari (Edited by), Donald B. Boyd (Edited by)\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e9780470082010, Wiley\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003eHardback, published 2 March 2007\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e520 pages\u003cbr\u003e23.8 x 16.5 x 3 cm, 0.86 kg\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\r\n\u003cp align=\"justify\"\u003e\u003cem\u003e\u003cfont size=\"3\"\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)\u003c\/font\u003e\u003c\/em\u003e\u003c\/p\u003e\r\n\r\n\u003cp align=\"justify\"\u003e\u003cstrong\u003e\u003cfont size=\"3\"\u003eTHIS 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.  \u003cp\u003e\u003cb\u003eFROM REVIEWS OF THE SERIES\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\"\u003ci\u003eReviews in Computational Chemistry\u003c\/i\u003e remains the most valuable reference to methods and techniques in computational chemistry.\"\u003cbr\u003e —\u003ci\u003eJOURNAL OF MOLECULAR GRAPHICS AND MODELLING\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e\"One cannot generally do better than to try to find an appropriate article in the highly successful \u003ci\u003eReviews in Computational Chemistry\u003c\/i\u003e. 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).\"\u003cbr\u003e —\u003ci\u003eJOURNAL OF THE AMERICAN CHEMICAL SOCIETY\u003c\/i\u003e\u003c\/p\u003e\u003c\/font\u003e\u003c\/strong\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\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\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003eSubject Areas: Chemistry [\u003ca title=\"See our other books on Chemistry\" href=\"https:\/\/freshlyprintedbooks.co.uk\/search?q=%22Chemistry%20%5BPN%5D%22\"\u003ePN\u003c\/a\u003e]\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\u003c\/font\u003e","brand":"Wiley-VCH","offers":[{"title":"Brand New","offer_id":52256972472600,"sku":"9780470082010","price":138.99,"currency_code":"GBP","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0730\/2037\/5320\/files\/9780470082010.jpg?v=1781275578","url":"https:\/\/freshlyprintedbooks.co.uk\/products\/reviews-in-computational-chemistry-volume-23-hardback-9780470082010","provider":"Freshly Printed Books","version":"1.0","type":"link"}