LEADER 05442nam 2200697Ia 450 001 9910144284503321 005 20230721030253.0 010 $a1-281-37389-3 010 $a9786611373894 010 $a0-470-18907-X 010 $a0-470-18906-1 035 $a(CKB)1000000000376600 035 $a(EBL)343651 035 $a(OCoLC)437209235 035 $a(SSID)ssj0000237638 035 $a(PQKBManifestationID)11202963 035 $a(PQKBTitleCode)TC0000237638 035 $a(PQKBWorkID)10192286 035 $a(PQKB)10881984 035 $a(MiAaPQ)EBC343651 035 $a(Au-PeEL)EBL343651 035 $a(CaPaEBR)ebr10233200 035 $a(CaONFJC)MIL137389 035 $a(EXLCZ)991000000000376600 100 $a19920204d2007 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aReviews in computational chemistry$h25$b[electronic resource] /$fedited by Kenny B. Lipkowitz, Thomas R. Cundari, editor emeritus Donald B. Boyd 205 $a2nd ed. 210 $aNew York, N.Y. $cWiley-VCH$d2007 215 $a1 online resource (450 p.) 225 0 $aReviews in computational chemistry ;$v25 300 $aDescription based upon print version of record. 311 $a0-470-17998-8 327 $aReviews in Computational Chemistry; Contents; 1. Determining the Glass Transition in Polymer Melts; Introduction; Phenomenology of the Glass Transition; Model Building; Chemically Realistic Modeling; Coarse-Grained Models; Coarse-Grained Models of the Bead-Spring Type; The Bond-Fluctuation Lattice Model; Simulation Methods; Monte Carlo Methods; Molecular Dynamics Method; Thermodynamic Properties; Dynamics in Super-Cooled Polymer Melts; Dynamics in the Bead-Spring Model; Dynamics in 1,4-Polybutadiene; Dynamic Heterogeneity; Summary; Acknowledgments; References 327 $a2. Atomistic Modeling of FrictionIntroduction; Theoretical Background; Friction Mechanisms; Load-Dependence of Friction; Velocity-Dependence of Friction; Role of Interfacial Symmetry; Computational Aspects; Surface Roughness; Imposing Load and Shear; Imposing Constant Temperature; Bulk Systems; Computational Models; Selected Case Studies; Instabilities, Hysteresis, and Energy Dissipation; The Role of Atomic-Scale Roughness; Superlubricity; Self-Assembled Monolayers; Tribochemistry; Concluding Remarks; Acknowledgments; References 327 $a3. Computing Free Volume, Structural Order, and Entropy of Liquids and GlassesIntroduction; Metrics for Structural Order; Crystal-Independent Structural Order Metrics; Structural Ordering Maps; Free Volume; Identifying Cavities and Computing Their Volumes; Computing Free Volumes; Computing Thermodynamics from Free Volumes; Relating Dynamics to Free Volumes; Entropy; Testing the Adam-Gibbs Relationship; An Alternative to Adam-Gibbs?; Conclusions; Acknowledgments; References; 4. The Reactivity of Energetic Materials at Extreme Conditions; Introduction; Chemical Equilibrium 327 $aAtomistic Modeling of Condensed-Phase ReactionsFirst Principles Simulations of High Explosives; Conclusions; Acknowledgments; References; 5. Magnetic Properties of Atomic Clusters of the Transition Elements; Introduction; Basic Concepts; Experimental Studies of the Dependence of the Magnetic Moments with Cluster Size; Simple Explanation of the Decay of the Magnetic Moments with Cluster Size; Tight Binding Method; Tight Binding Approximation for the d Electrons; Introduction of s and p Electrons; Formulation of the Tight Binding Method in the Notation of Second Quantization 327 $aSpin-Density Functional TheoryGeneral Density Functional Theory; Spin Polarization in Density Functional Theory; Local Spin-Density Approximation (LSDA); Noncollinear Spin Density Functional Theory; Measurement and Interpretation of the Magnetic Moments of Nickel Clusters; Interpretation Using Tight Binding Calculations; Influence of the s Electrons; Density Functional Calculations for Small Nickel Clusters; Orbital Polarization; Clusters of Other 3d Elements; Chromium and Iron Clusters; Manganese Clusters; Clusters of the 4d Elements; Rhodium Clusters; Ruthenium and Palladium Clusters 327 $aEffect of Adsorbed Molecules 330 $aVOLUME 25Reviews in Computational ChemistryKenny B. Lipkowitz and Thomas R. CundariThis Volume, Like Those Prior To It, Features Pedagogically Driven Reviews By Experts In Various Fields Of Computational Chemistry. Volume 25 Contains: Eight Chapters Covering The Glass Transition In Polymer Melts, Atomistic Modeling Of Friction, The Computation Of Free Volume, Structural Order And Entropy Of Liquids And Glasses, The Reactivity Of Materials At Extreme Conditions, Magnetic Properties Of Transition Metal Clusters, Multiconfigurational Quantum Methods For The Treatment Of He 410 0$aReviews in Computational Chemistry 606 $aChemistry$xData processing 606 $aChemistry$xMathematics 615 0$aChemistry$xData processing. 615 0$aChemistry$xMathematics. 676 $a542.85 676 $a542/.8 701 $aLipkowitz$b Kenny B$0855564 701 $aBoyd$b Donald B$0855565 701 $aCundari$b Thomas R.$f1964-$0857289 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910144284503321 996 $aReviews in computational chemistry$92264850 997 $aUNINA