{"product_id":"reviews-in-computational-chemistry-volume-25-hardback-9780470179987","title":"Reviews in Computational Chemistry, Volume 25 (Hardback) 9780470179987","description":"\u003cfont face=\"Georgia\"\u003e\r\n\u003cp\u003e\u003cfont size=\"6\"\u003eReviews in Computational Chemistry, Volume 25\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)\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e9780470179987, Wiley\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003eHardback, published 23 October 2007\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e448 pages\u003cbr\u003e24.3 x 16 x 4.6 cm, 0.762 kg\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\r\n\r\n\r\n\u003cp align=\"justify\"\u003e\u003cstrong\u003e\u003cfont size=\"3\"\u003eVOLUME 25\u003cbr\u003e \u003cbr\u003e Reviews in Computational Chemistry\u003cbr\u003e \u003cbr\u003e Kenny B. Lipkowitz and Thomas R. Cundari\u003cbr\u003e \u003cbr\u003e This Volume, Like Those Prior To It, Features Pedagogically Driven Reviews By Experts In Various Fields Of Computational Chemistry. Volume 25 Contains: Eight Chapters Covering The Glass Transition In Polymer Melts, Atomistic Modeling Of Friction, The Computation Of Free Volume, Structural Order And Entropy Of Liquids And Glasses, The Reactivity Of Materials At Extreme Conditions, Magnetic Properties Of Transition Metal Clusters, Multiconfigurational Quantum Methods For The Treatment Of Heavy Metals, Recursive Solutions To Large Eigenvalue Problems, And The Development And Uses Of Artificial Intelligence In Chemistry.\u003cbr\u003e \u003cbr\u003e From Reviews of the Series\u003cbr\u003e \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 MODELLING\u003cbr\u003e \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\"\u003e\u003cb\u003e1. Determining the Glass Transition in Polymer Melts\u003c\/b\u003e (\u003ci\u003eWolfgang Paul\u003c\/i\u003e).  \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003ePhenomenology of the Glass Transition.\u003c\/p\u003e \u003cp\u003eModel Building.\u003c\/p\u003e \u003cp\u003eChemically Realistic Modeling.\u003c\/p\u003e \u003cp\u003eCoarse-Grained Models.\u003c\/p\u003e \u003cp\u003eCoarse-Grained Models of the Bead-Spring Type.\u003c\/p\u003e \u003cp\u003eThe Bond-Fluctuation Lattice Model.\u003c\/p\u003e \u003cp\u003eSimulation Methods.\u003c\/p\u003e \u003cp\u003eMonte Carlo Methods.\u003c\/p\u003e \u003cp\u003eMolecular Dynamics Method.\u003c\/p\u003e \u003cp\u003eThermodynamic Properties.\u003c\/p\u003e \u003cp\u003eDynamics in Super-Cooled Polymer Melts.\u003c\/p\u003e \u003cp\u003eDynamics in the Bead-Spring Model.\u003c\/p\u003e \u003cp\u003eDynamics in 1,4-Polybutadiene.\u003c\/p\u003e \u003cp\u003eDynamic Heterogeneity.\u003c\/p\u003e \u003cp\u003eSummary.\u003c\/p\u003e \u003cp\u003eAcknowledgments.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2. Atomistic Modeling of Friction\u003c\/b\u003e (\u003ci\u003eNicholas J. Mosey and Martin H. Mu\u003c\/i\u003e\u003ci\u003eser\u003c\/i\u003e).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eTheoretical Background.\u003c\/p\u003e \u003cp\u003eFriction Mechanisms.\u003c\/p\u003e \u003cp\u003eLoad-Dependence of Friction.\u003c\/p\u003e \u003cp\u003eVelocity-Dependence of Friction.\u003c\/p\u003e \u003cp\u003eRole of Interfacial Symmetry.\u003c\/p\u003e \u003cp\u003eComputational Aspects.\u003c\/p\u003e \u003cp\u003eSurface Roughness.\u003c\/p\u003e \u003cp\u003eImposing Load and Shear.\u003c\/p\u003e \u003cp\u003eImposing Constant Temperature.\u003c\/p\u003e \u003cp\u003eBulk Systems.\u003c\/p\u003e \u003cp\u003eComputational Models.\u003c\/p\u003e \u003cp\u003eSelected Case Studies.\u003c\/p\u003e \u003cp\u003eInstabilities, Hysteresis, and Energy Dissipation.\u003c\/p\u003e \u003cp\u003eThe Role of Atomic-Scale Roughness.\u003c\/p\u003e \u003cp\u003eSuperlubricity.\u003c\/p\u003e \u003cp\u003eSelf-Assembled Monolayers.\u003c\/p\u003e \u003cp\u003eTribochemistry.\u003c\/p\u003e \u003cp\u003eConcluding Remarks.\u003c\/p\u003e \u003cp\u003eAcknowledgments.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3. Computing Free Volume, Structural Order, and Entropy of Liquids and Glasses\u003c\/b\u003e (\u003ci\u003eJeetain Mittal, William P. Krekelberg, Jeffrey R. Errington, and Thomas M. Truskett\u003c\/i\u003e).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eMetrics for Structural Order.\u003c\/p\u003e \u003cp\u003eCrystal-Independent Structural Order Metrics.\u003c\/p\u003e \u003cp\u003eStructural Ordering Maps.\u003c\/p\u003e \u003cp\u003eFree Volume.\u003c\/p\u003e \u003cp\u003eIdentifying Cavities and Computing Their Volumes.\u003c\/p\u003e \u003cp\u003eComputing Free Volumes.\u003c\/p\u003e \u003cp\u003eComputing Thermodynamics from Free Volumes.\u003c\/p\u003e \u003cp\u003eRelating Dynamics to Free Volumes.\u003c\/p\u003e \u003cp\u003eEntropy.\u003c\/p\u003e \u003cp\u003eTesting the Adam–Gibbs Relationship.\u003c\/p\u003e \u003cp\u003eAn Alternative to Adam–Gibbs?\u003c\/p\u003e \u003cp\u003eConclusions.\u003c\/p\u003e \u003cp\u003eAcknowledgments.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4. The Reactivity of Energetic Materials at Extreme Conditions\u003c\/b\u003e (\u003ci\u003eLaurence E. Fried\u003c\/i\u003e).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eChemical Equilibrium.\u003c\/p\u003e \u003cp\u003eAtomistic Modeling of Condensed-Phase Reactions.\u003c\/p\u003e \u003cp\u003eFirst Principles Simulations of High Explosives.\u003c\/p\u003e \u003cp\u003eConclusions.\u003c\/p\u003e \u003cp\u003eAcknowledgments.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5. Magnetic Properties of Atomic Clusters of the Transition Elements\u003c\/b\u003e (\u003ci\u003eJulio A. Alonso\u003c\/i\u003e).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eBasic Concepts.\u003c\/p\u003e \u003cp\u003eExperimental Studies of the Dependence of the Magnetic Moments with Cluster Size.\u003c\/p\u003e \u003cp\u003eSimple Explanation of the Decay of the Magnetic Moments with Cluster Size.\u003c\/p\u003e \u003cp\u003eTight Binding Method.\u003c\/p\u003e \u003cp\u003eTight Binding Approximation for the d Electrons.\u003c\/p\u003e \u003cp\u003eIntroduction of s and p Electrons.\u003c\/p\u003e \u003cp\u003eFormulation of the Tight Binding Method in the Notation of Second Quantization.\u003c\/p\u003e \u003cp\u003eSpin-Density Functional Theory.\u003c\/p\u003e \u003cp\u003eGeneral Density Functional Theory.\u003c\/p\u003e \u003cp\u003eSpin Polarization in Density Functional Theory.\u003c\/p\u003e \u003cp\u003eLocal Spin-Density Approximation (LSDA).\u003c\/p\u003e \u003cp\u003eNoncollinear Spin Density Functional Theory.\u003c\/p\u003e \u003cp\u003eMeasurement and Interpretation of the Magnetic Moments of Nickel Clusters.\u003c\/p\u003e \u003cp\u003eInterpretation Using Tight Binding Calculations.\u003c\/p\u003e \u003cp\u003eInfluence of the s Electrons.\u003c\/p\u003e \u003cp\u003eDensity Functional Calculations for Small Nickel Clusters.\u003c\/p\u003e \u003cp\u003eOrbital Polarization.\u003c\/p\u003e \u003cp\u003eClusters of Other 3d Elements.\u003c\/p\u003e \u003cp\u003eChromium and Iron Clusters.\u003c\/p\u003e \u003cp\u003eManganese Clusters.\u003c\/p\u003e \u003cp\u003eClusters of the 4d Elements.\u003c\/p\u003e \u003cp\u003eRhodium Clusters.\u003c\/p\u003e \u003cp\u003eRuthenium and Palladium Clusters.\u003c\/p\u003e \u003cp\u003eEffect of Adsorbed Molecules.\u003c\/p\u003e \u003cp\u003eDetermination of Magnetic Moments by Combining Theory and Photodetachment Spectroscopy.\u003c\/p\u003e \u003cp\u003eSummary and Prospects.\u003c\/p\u003e \u003cp\u003eAppendix. Calculation of the Density of Electronic States within the Tight Binding Theory by the Method of Moments.\u003c\/p\u003e \u003cp\u003eAcknowledgments.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6. Transition Metal- and Actinide-Containing Systems Studied with Multiconfigurational Quantum Chemical Methods\u003c\/b\u003e (\u003ci\u003eLaura Gagliardi\u003c\/i\u003e).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eThe Multiconfigurational Approach.\u003c\/p\u003e \u003cp\u003eThe Complete Active Space SCF Method.\u003c\/p\u003e \u003cp\u003eMulticonfigurational Second-Order Perturbation Theory, CASPT2.\u003c\/p\u003e \u003cp\u003eTreatment of Relativity.\u003c\/p\u003e \u003cp\u003eRelativistic AO Basis Sets.\u003c\/p\u003e \u003cp\u003eThe Multiple Metal–Metal Bond in Re\u003csub\u003e2\u003c\/sub\u003eCl\u003csup\u003e2-\u003c\/sup\u003e\u003csub\u003e8\u003c\/sub\u003e and Related Systems.\u003c\/p\u003e \u003cp\u003eThe Cr–Cr Multiple Bond.\u003c\/p\u003e \u003cp\u003eCu\u003csub\u003e2\u003c\/sub\u003eO\u003csub\u003e2\u003c\/sub\u003e Theoretical Models.\u003c\/p\u003e \u003cp\u003eSpectroscopy of Triatomic Molecules Containing One Uranium Atom.\u003c\/p\u003e \u003cp\u003eActinide Chemistry in Solution.\u003c\/p\u003e \u003cp\u003eThe Actinide–Actinide Chemical Bond.\u003c\/p\u003e \u003cp\u003eInorganic Chemistry of Diuranium.\u003c\/p\u003e \u003cp\u003eConclusions.\u003c\/p\u003e \u003cp\u003eAcknowledgments.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7. Recursive Solutions to Large Eigenproblems in Molecular Spectroscopy and Reaction Dynamics\u003c\/b\u003e (\u003ci\u003eHua Guo\u003c\/i\u003e).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eQuantum Mechanics and Eigenproblems.\u003c\/p\u003e \u003cp\u003eDiscretization.\u003c\/p\u003e \u003cp\u003eDirect Diagonalization.\u003c\/p\u003e \u003cp\u003eScaling Laws and Motivation for Recursive Diagonalization.\u003c\/p\u003e \u003cp\u003eRecursion and the Krylov Subspace.\u003c\/p\u003e \u003cp\u003eLanczos Recursion.\u003c\/p\u003e \u003cp\u003eExact Arithmetic.\u003c\/p\u003e \u003cp\u003eFinite-Precision Arithmetic.\u003c\/p\u003e \u003cp\u003eExtensions of the Original Lanczos Algorithm.\u003c\/p\u003e \u003cp\u003eTransition Amplitudes.\u003c\/p\u003e \u003cp\u003eExpectation Values.\u003c\/p\u003e \u003cp\u003eChebyshev Recursion.\u003c\/p\u003e \u003cp\u003eChebyshev Operator and Cosine Propagator.\u003c\/p\u003e \u003cp\u003eSpectral Method.\u003c\/p\u003e \u003cp\u003eFilter-Diagonalization.\u003c\/p\u003e \u003cp\u003eFilter-Diagonalization Based on Chebyshev Recursion.\u003c\/p\u003e \u003cp\u003eLow-Storage Filter-Diagonalization.\u003c\/p\u003e \u003cp\u003eFilter-Diagonalization Based on Lanczos Recursion.\u003c\/p\u003e \u003cp\u003eSymmetry Adaptation.\u003c\/p\u003e \u003cp\u003eComplex-Symmetric Problems.\u003c\/p\u003e \u003cp\u003ePropagation of Wave Packets and Density Matrices.\u003c\/p\u003e \u003cp\u003eApplications.\u003c\/p\u003e \u003cp\u003eBound States and Spectroscopy.\u003c\/p\u003e \u003cp\u003eReaction Dynamics.\u003c\/p\u003e \u003cp\u003eLanczos vs. Chebyshev.\u003c\/p\u003e \u003cp\u003eSummary.\u003c\/p\u003e \u003cp\u003eAcknowledgments.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e8. Development and Uses of Artificial Intelligence in Chemistry\u003c\/b\u003e (\u003ci\u003eHugh Cartwright\u003c\/i\u003e).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eEvolutionary Algorithms.\u003c\/p\u003e \u003cp\u003ePrinciples of Genetic Algorithms.\u003c\/p\u003e \u003cp\u003eGenetic Algorithm Implementation.\u003c\/p\u003e \u003cp\u003eWhy Does the Genetic Algorithm Work?\u003c\/p\u003e \u003cp\u003eWhere Is the Learning in the Genetic Algorithm?\u003c\/p\u003e \u003cp\u003eWhat Can the Genetic Algorithm Do?\u003c\/p\u003e \u003cp\u003eWhat Can Go Wrong with the Genetic Algorithm?\u003c\/p\u003e \u003cp\u003eNeural Networks.\u003c\/p\u003e \u003cp\u003eNeural Network Principles.\u003c\/p\u003e \u003cp\u003eNeural Network Implementation.\u003c\/p\u003e \u003cp\u003eWhy Does the Neural Network Work?\u003c\/p\u003e \u003cp\u003eWhat Can We Do with Neural Networks?\u003c\/p\u003e \u003cp\u003eWhat Can Go Wrong?\u003c\/p\u003e \u003cp\u003eSelf-Organizing Maps.\u003c\/p\u003e \u003cp\u003eWhere Is The Learning?\u003c\/p\u003e \u003cp\u003eSome Applications of SOMs.\u003c\/p\u003e \u003cp\u003eExpert Systems.\u003c\/p\u003e \u003cp\u003eConclusion.\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":52257150697752,"sku":"9780470179987","price":180.89,"currency_code":"GBP","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0730\/2037\/5320\/files\/9780470179987.jpg?v=1781277653","url":"https:\/\/freshlyprintedbooks.co.uk\/products\/reviews-in-computational-chemistry-volume-25-hardback-9780470179987","provider":"Freshly Printed Books","version":"1.0","type":"link"}