{"product_id":"reviews-in-computational-chemistry-volume-20-hardback-9780471445258","title":"Reviews in Computational Chemistry, Volume 20 (Hardback) 9780471445258","description":"\u003cfont face=\"Georgia\"\u003e\r\n\u003cp\u003e\u003cfont size=\"6\"\u003eReviews in Computational Chemistry, Volume 20\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), Raima Larter (Edited by), 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\"\u003e9780471445258, Wiley\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003eHardback, published 3 September 2004\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e488 pages\u003cbr\u003e24.3 x 16 x 2.8 cm, 0.78 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“The editors have done an excellent job and the book is a must on every book shelf of computational chemistry literature.” (\u003ci\u003eChemPhysChem\u003c\/i\u003e, 2005; Vol. 6; 7)  \u003cp\u003e\"…this volume continues the traditions and standards of this series as a prime resource for anyone with an interest in theoretical and computational chemistry…a welcome addition to any library collection.\" (\u003ci\u003eJournal of the American Chemical Society\u003c\/i\u003e, March 9, 2005)\u003c\/p\u003e\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. TOPICS COVERED IN VOLUME 20 INCLUDE VALENCE THEORY, ITS HISTORY, FUNDAMENTALS, AND APPLICATIONS; MODELING OF SPIN-FORBIDDEN REACTIONS; CALCULATION OF THE ELECTRONIC SPECTRA OF LARGE MOLECULES; SIMULATING CHEMICAL WAVES AND PATTERNS; FUZZY SOFT-COMPUTING METHODS AND THEIR APPLICATIONS IN CHEMISTRY; AND DEVELOPMENT OF COMPUTATIONAL MODELS FOR ENZYMES, TRANSPORTERS, CHANNELS, AND RECEPTORS RELEVANT TO ADME\/TOX.\u003cbr\u003e FROM REVIEWS OF THE SERIES\u003cbr\u003e \"Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry.\"\u003cbr\u003e -JOURNAL OF MOLECULAR GRAPHICS AND MODELING\u003cbr\u003e \"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).\"\u003cbr\u003e -JOURNAL OF THE AMERICAN CHEMICAL SOCIETY\u003c\/font\u003e\u003c\/strong\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e1. Valence Bond Theory, Its History, Fundamentals, and Applications: A Primer (Sason Shaik and Philippe C. Hiberty).  \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eA Story of Valence Bond Theory, Its Rivalry with Molecular Orbital Theory, Its Demise, and Eventual Resurgence.\u003c\/p\u003e \u003cp\u003eRoots of VB Theory.\u003c\/p\u003e \u003cp\u003eOrigins of MO Theory and the Roots of VB–MO Rivalry.\u003c\/p\u003e \u003cp\u003eThe ‘‘Dance’’ of Two Theories: One Is Up, the Other Is Down.\u003c\/p\u003e \u003cp\u003eAre the Failures of VB Theory Real Ones?\u003c\/p\u003e \u003cp\u003eModern VB Theory: VB Theory Is Coming of Age.\u003c\/p\u003e \u003cp\u003eBasic VB Theory.\u003c\/p\u003e \u003cp\u003eWriting and Representing VB Wave Functions.\u003c\/p\u003e \u003cp\u003eThe Relationship between MO and VB Wave Functions.\u003c\/p\u003e \u003cp\u003eFormalism Using the Exact Hamiltonian.\u003c\/p\u003e \u003cp\u003eQualitative VB Theory.\u003c\/p\u003e \u003cp\u003eSome Simple Formulas for Elementary Interactions.\u003c\/p\u003e \u003cp\u003eInsights of Qualitative VB Theory.\u003c\/p\u003e \u003cp\u003eAre the ‘‘Failures’’ of VB Theory Real?\u003c\/p\u003e \u003cp\u003eCan VB Theory Bring New Insight into Chemical Bonding?\u003c\/p\u003e \u003cp\u003eVB Diagrams for Chemical Reactivity.\u003c\/p\u003e \u003cp\u003eVBSCD: A General Model for Electronic Delocalization and Its Comparison with the Pseudo-Jahn–Teller Model.\u003c\/p\u003e \u003cp\u003eWhat Is the Driving Force, s or p, Responsible for the D6h Geometry of Benzene?\u003c\/p\u003e \u003cp\u003eVBSCD: The Twin-State Concept and Its Link to Photochemical Reactivity.\u003c\/p\u003e \u003cp\u003eThe Spin Hamiltonian VB Theory.\u003c\/p\u003e \u003cp\u003eTheory.\u003c\/p\u003e \u003cp\u003eApplications.\u003c\/p\u003e \u003cp\u003eAb Initio VB Methods.\u003c\/p\u003e \u003cp\u003eOrbital-Optimized Single-Configuration Methods.\u003c\/p\u003e \u003cp\u003eOrbital-Optimized Multiconfiguration VB Methods.\u003c\/p\u003e \u003cp\u003eProspective.\u003c\/p\u003e \u003cp\u003eAppendix.\u003c\/p\u003e \u003cp\u003eA.1 Expansion of MO Determinants in Terms of AO Determinants.\u003c\/p\u003e \u003cp\u003eA.2 Guidelines for VB Mixing.\u003c\/p\u003e \u003cp\u003eA.3 Computing Mono-Determinantal VB Wave Functions with Standard Ab Initio Programs.\u003c\/p\u003e \u003cp\u003eAcknowledgments.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e2. Modeling of Spin-Forbidden Reactions (Nikita Matsunaga and Shiro Koseki).\u003c\/p\u003e \u003cp\u003eOverview of Reactions Requiring Two States.\u003c\/p\u003e \u003cp\u003eSpin-Forbidden Reaction, Intersystem Crossing.\u003c\/p\u003e \u003cp\u003eSpin–Orbit Coupling as a Mechanism for Spin-Forbidden Reaction.\u003c\/p\u003e \u003cp\u003eGeneral Considerations.\u003c\/p\u003e \u003cp\u003eAtomic Spin–Orbit Coupling.\u003c\/p\u003e \u003cp\u003eMolecular Spin–Orbit Coupling.\u003c\/p\u003e \u003cp\u003eCrossing Probability.\u003c\/p\u003e \u003cp\u003eFermi Golden Rule.\u003c\/p\u003e \u003cp\u003eLandau–Zener Semiclassical Approximation.\u003c\/p\u003e \u003cp\u003eMethodologies for Obtaining Spin–Orbit Matrix Elements.\u003c\/p\u003e \u003cp\u003eElectron Spin in Nonrelativistic Quantum Mechanics.\u003c\/p\u003e \u003cp\u003eKlein–Gordon Equation.\u003c\/p\u003e \u003cp\u003eDirac Equation.\u003c\/p\u003e \u003cp\u003eFoldy–Wouthuysen Transformation.\u003c\/p\u003e \u003cp\u003eBreit–Pauli Hamiltonian.\u003c\/p\u003e \u003cp\u003eZ\u003csup\u003eeff\u003c\/sup\u003e Method.\u003c\/p\u003e \u003cp\u003eEffective Core Potential-Based Method.\u003c\/p\u003e \u003cp\u003eModel Core Potential-Based Method.\u003c\/p\u003e \u003cp\u003eDouglas–Kroll Transformation.\u003c\/p\u003e \u003cp\u003ePotential Energy Surfaces.\u003c\/p\u003e \u003cp\u003eMinimum Energy Crossing-Point Location.\u003c\/p\u003e \u003cp\u003eAvailable Programs for Modeling Spin-Forbidden Reactions.\u003c\/p\u003e \u003cp\u003eApplications to Spin-Forbidden Reactions.\u003c\/p\u003e \u003cp\u003eDiatomic Molecules.\u003c\/p\u003e \u003cp\u003ePolyatomic Molecules.\u003c\/p\u003e \u003cp\u003ePhenyl Cation.\u003c\/p\u003e \u003cp\u003eNorborene.\u003c\/p\u003e \u003cp\u003eConjugated Polymers.\u003c\/p\u003e \u003cp\u003eCH(\u003csup\u003e2\u003c\/sup\u003eII) + N2 -- HCN + N(\u003csup\u003e4\u003c\/sup\u003eS).\u003c\/p\u003e \u003cp\u003eMolecular Properties.\u003c\/p\u003e \u003cp\u003eDynamical Aspects.\u003c\/p\u003e \u003cp\u003eOther Reactions.\u003c\/p\u003e \u003cp\u003eBiological Chemistry.\u003c\/p\u003e \u003cp\u003eConcluding Remarks.\u003c\/p\u003e \u003cp\u003eAcknowledgments.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e3. Calculation of the Electronic Spectra of Large Molecules (Stefan Grimme).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eTypes of Electronic Spectra.\u003c\/p\u003e \u003cp\u003eTypes of Excited States.\u003c\/p\u003e \u003cp\u003eTheory.\u003c\/p\u003e \u003cp\u003eExcitation Energies.\u003c\/p\u003e \u003cp\u003eTransition Moments.\u003c\/p\u003e \u003cp\u003eVibrational Structure.\u003c\/p\u003e \u003cp\u003eQuantum Chemical Methods.\u003c\/p\u003e \u003cp\u003eCase Studies.\u003c\/p\u003e \u003cp\u003eVertical Absorption Spectra.\u003c\/p\u003e \u003cp\u003eCircular Dichroism.\u003c\/p\u003e \u003cp\u003eVibrational Structure.\u003c\/p\u003e \u003cp\u003eSummary and Outlook.\u003c\/p\u003e \u003cp\u003eAcknowledgments.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e4. Simulating Chemical Waves and Patterns (Raymond Kapral).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eReaction–Diffusion Systems.\u003c\/p\u003e \u003cp\u003eCellular Automata.\u003c\/p\u003e \u003cp\u003eCoupled Map Lattices.\u003c\/p\u003e \u003cp\u003eMesoscopic Models.\u003c\/p\u003e \u003cp\u003eSummary.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e5. Fuzzy Soft-Computing Methods and Their Applicationsin Chemistry (Costel Saˆrbu and Horia F. Pop).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eMethods for Exploratory Data Analysis.\u003c\/p\u003e \u003cp\u003eVisualization of High-Dimensional Data.\u003c\/p\u003e \u003cp\u003eClustering Methods.\u003c\/p\u003e \u003cp\u003eProjection Methods.\u003c\/p\u003e \u003cp\u003eLinear Projection Methods.\u003c\/p\u003e \u003cp\u003eNonlinear Projection Methods.\u003c\/p\u003e \u003cp\u003eArtificial Neural Networks.\u003c\/p\u003e \u003cp\u003ePerceptron.\u003c\/p\u003e \u003cp\u003eMultilayer Nets: Backpropagation.\u003c\/p\u003e \u003cp\u003eAssociative Memories: Hopfield Net.\u003c\/p\u003e \u003cp\u003eSelf-Organizing Map.\u003c\/p\u003e \u003cp\u003eProperties.\u003c\/p\u003e \u003cp\u003eMathematical Characterization.\u003c\/p\u003e \u003cp\u003eRelation between SOM and MDS.\u003c\/p\u003e \u003cp\u003eMultiple Views of the SOM.\u003c\/p\u003e \u003cp\u003eOther Architectures.\u003c\/p\u003e \u003cp\u003eEvolutionary Algorithms.\u003c\/p\u003e \u003cp\u003eGenetic Algorithms.\u003c\/p\u003e \u003cp\u003eCanonical GA.\u003c\/p\u003e \u003cp\u003eEvolution Strategies.\u003c\/p\u003e \u003cp\u003eEvolutionary Programming.\u003c\/p\u003e \u003cp\u003eFuzzy Sets and Fuzzy Logic.\u003c\/p\u003e \u003cp\u003eFuzzy Sets.\u003c\/p\u003e \u003cp\u003eFuzzy Logic.\u003c\/p\u003e \u003cp\u003eFuzzy Clustering.\u003c\/p\u003e \u003cp\u003eFuzzy Regression.\u003c\/p\u003e \u003cp\u003eFuzzy Principal Component Analysis (FPCA).\u003c\/p\u003e \u003cp\u003eFuzzy PCA (Optimizing the First Component).\u003c\/p\u003e \u003cp\u003eFuzzy PCA (Nonorthogonal Procedure).\u003c\/p\u003e \u003cp\u003eFuzzy PCA (Orthogonal).\u003c\/p\u003e \u003cp\u003eFuzzy Expert Systems (Fuzzy Controllers).\u003c\/p\u003e \u003cp\u003eHybrid Systems.\u003c\/p\u003e \u003cp\u003eCombinations of Fuzzy Systems and Neutral Networks.\u003c\/p\u003e \u003cp\u003eFuzzy Genetic Algorithms.\u003c\/p\u003e \u003cp\u003eNeuro-Genetic Systems.\u003c\/p\u003e \u003cp\u003eFuzzy Characterization and Classification of the Chemical Elements and Their Properties.\u003c\/p\u003e \u003cp\u003eHierarchical Fuzzy Classification of Chemical Elements Based on Ten Physical Properties.\u003c\/p\u003e \u003cp\u003eHierarchical Fuzzy Classification of Chemical Elements Based on Ten Physical, Chemical, and Structural Properties.\u003c\/p\u003e \u003cp\u003eFuzzy Hierarchical Cross-Classification of Chemical Elements Based on Ten Physical Properties.\u003c\/p\u003e \u003cp\u003eFuzzy Hierarchical Characteristics Clustering.\u003c\/p\u003e \u003cp\u003eFuzzy Horizontal Characteristics Clustering.\u003c\/p\u003e \u003cp\u003eCharacterization and Classification of Lanthanides and Their Properties by PCA and FPCA.\u003c\/p\u003e \u003cp\u003eProperties of Lanthanides Considered in This Study.\u003c\/p\u003e \u003cp\u003eClassical PCA.\u003c\/p\u003e \u003cp\u003eFuzzy PCA.\u003c\/p\u003e \u003cp\u003eMiscellaneous Applications of FPCA.\u003c\/p\u003e \u003cp\u003eFuzzy Modeling of Environmental, SAR and QSAR Data.\u003c\/p\u003e \u003cp\u003eSpectral Library Search and Spectra Interpretation.\u003c\/p\u003e \u003cp\u003eFuzzy Calibration of Analytical Methods and Fuzzy Robust Estimation of Location and Spread.\u003c\/p\u003e \u003cp\u003eApplication of Fuzzy Neural Networks Systems in Chemistry.\u003c\/p\u003e \u003cp\u003eApplications of Fuzzy Sets Theory and Fuzzy Logic in Theoretical Chemistry.\u003c\/p\u003e \u003cp\u003eConclusions and Remarks.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e6. Development of Computational Models for Enzymes, Transporters, Channels, and Receptors Relevant to ADME\/Tox (Sean Ekins and Peter W. Swaan).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eADME\/Tox Modeling: An Expansive Vision.\u003c\/p\u003e \u003cp\u003eThe Concerted Actions of Transport and Metabolism.\u003c\/p\u003e \u003cp\u003eMetabolism.\u003c\/p\u003e \u003cp\u003eTransporters.\u003c\/p\u003e \u003cp\u003eApproaches to Modeling Enzymes, Transporters, Channels, and Receptors.\u003c\/p\u003e \u003cp\u003eClassical QSAR.\u003c\/p\u003e \u003cp\u003ePharmacophore Models.\u003c\/p\u003e \u003cp\u003eHomology Modeling.\u003c\/p\u003e \u003cp\u003eTransporter Modeling.\u003c\/p\u003e \u003cp\u003eApplications of Transporters.\u003c\/p\u003e \u003cp\u003eThe Human Small Peptide Transporter, hPEPT1.\u003c\/p\u003e \u003cp\u003eThe Apical Sodium-Dependent Bile Acid Transporter.\u003c\/p\u003e \u003cp\u003eP-Glycoprotein.\u003c\/p\u003e \u003cp\u003eVitamin Transporters.\u003c\/p\u003e \u003cp\u003eOrganic Cation Transporter.\u003c\/p\u003e \u003cp\u003eOrganic AnionTransporters.\u003c\/p\u003e \u003cp\u003eNucleoside Transporter.\u003c\/p\u003e \u003cp\u003eBreast Cancer Resistance Protein.\u003c\/p\u003e \u003cp\u003eSodium Taurocholate Transporting Polypeptide.\u003c\/p\u003e \u003cp\u003eEnzymes.\u003c\/p\u003e \u003cp\u003eCytochrome P450.\u003c\/p\u003e \u003cp\u003eEpoxide Hydrolase.\u003c\/p\u003e \u003cp\u003eMonoamine Oxidase.\u003c\/p\u003e \u003cp\u003eFlavin-Containing Monooxygenase.\u003c\/p\u003e \u003cp\u003eSulfotransferases.\u003c\/p\u003e \u003cp\u003eGlucuronosyltransferases.\u003c\/p\u003e \u003cp\u003eGlutathione S-transferases.\u003c\/p\u003e \u003cp\u003eChannels.\u003c\/p\u003e \u003cp\u003eHuman Ether-a-gogo Related Gene.\u003c\/p\u003e \u003cp\u003eReceptors.\u003c\/p\u003e \u003cp\u003ePregnane X-Receptor.\u003c\/p\u003e \u003cp\u003eConstitutive Androstane Receptor.\u003c\/p\u003e \u003cp\u003eFuture Developments.\u003c\/p\u003e \u003cp\u003eAcknowledgments.\u003c\/p\u003e \u003cp\u003eAbbreviations.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003eAuthor Index.\u003c\/p\u003e \u003cp\u003eSubject Index.\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":52293478023448,"sku":"9780471445258","price":194.99,"currency_code":"GBP","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0730\/2037\/5320\/files\/9780471445258.jpg?v=1781641245","url":"https:\/\/freshlyprintedbooks.co.uk\/products\/reviews-in-computational-chemistry-volume-20-hardback-9780471445258","provider":"Freshly Printed Books","version":"1.0","type":"link"}