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Record Nr. |
UNINA9910144284503321 |
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Titolo |
Reviews in computational chemistry . 25 [[electronic resource] /] / edited by Kenny B. Lipkowitz, Thomas R. Cundari, editor emeritus Donald B. Boyd |
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Pubbl/distr/stampa |
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New York, N.Y., : Wiley-VCH, 2007 |
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ISBN |
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1-281-37389-3 |
9786611373894 |
0-470-18907-X |
0-470-18906-1 |
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Edizione |
[2nd ed.] |
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Descrizione fisica |
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1 online resource (450 p.) |
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Collana |
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Reviews in computational chemistry ; ; 25 |
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Altri autori (Persone) |
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LipkowitzKenny B |
BoydDonald B |
CundariThomas R. <1964-> |
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Disciplina |
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Soggetti |
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Chemistry - Data processing |
Chemistry - Mathematics |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Note generali |
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Description based upon print version of record. |
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Nota di contenuto |
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Reviews 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 |
2. 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 |
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of Atomic-Scale Roughness; Superlubricity; Self-Assembled Monolayers; Tribochemistry; Concluding Remarks; Acknowledgments; References |
3. 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 |
Atomistic 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 |
Spin-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 |
Effect of Adsorbed Molecules |
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Sommario/riassunto |
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VOLUME 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 |
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