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Advances in chemical physics . Volume 161 / / edited by Stuart A. Rice and Aaron R. Dinner
| Advances in chemical physics . Volume 161 / / edited by Stuart A. Rice and Aaron R. Dinner |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2016 |
| Descrizione fisica | 1 online resource (577 p.) |
| Disciplina | 541 |
| Collana | Advances in Chemical Physics |
| Soggetto topico |
Chemistry, Physical and theoretical
Spintronics Photochemistry - Research |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-119-29096-1
1-119-29095-3 1-119-29097-X |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Title Page ; Copyright Page ; Contents ; Contributors to Volume 161 ; Preface to the Series ; Chapter 1 Structural Analysis by X-ray Intensity Angular Cross Correlations ; I. Introduction ; II. Theory ; A. Scattering from a Disordered System of Reproducible Particles ; B. 2D Disordered Systems ; 1. Dilute Systems ; 2. Dense Systems ; C. 3D Disordered Systems ; D. Two- and Three-Point Angular CCFs and Their Fourier Decomposition ; 1. General Definitions ; 2. Analysis of Disordered Systems by Angular CCFs ; III. Applications ; A. Single-Particle Structure Recovery from FXS
1. 2D Structure Determination 2. 3D Structure Determination ; B. Correlations in Disordered and Partially Ordered Phases ; 1. Local Structure of Colloidal Systems ; 2. BO Order in Liquid Crystals ; 3. Structural Inhomogeneities in Semicrystalline Polymers ; 4. Short-Range and Medium-Range Order in Metallic Glasses ; 5. Emergent Rotational Symmetries and Domain Memory in Magnetic Multilayers ; IV. Conclusions and Outlook ; Acknowledgments ; References ; Chapter 2 Spin Relaxation in Phase Space ; I. Introduction II. Density Matrix and Phase Space Formulations of Relaxation Phenomena in Spin Systems A. Density Matrix Formulation of Spin Relaxation and Resonance ; 1. General Equations ; 2. Collision Kernel in the Markovian Approximation ; 3. Time-dependent Hamiltonian ; 4. Method of Statistical Moments ; B. Quasiprobability Distribution Functions for Particles ; 1. The Wigner Distribution Function for Particles ; 2. Application to Transition-State Theory ; 3. Application to Quantum Brownian Motion ; C. Quasiprobability Distribution Functions for Spins ; 1. Spin Phase-Space Distribution Functions 2. Weyl Symbols of Some Spin Operators 3. Master Equation and Statistical Moment Equations for Spin Relaxation in Phase Space ; D. Equilibrium Phase Space Distribution Functions for Spins ; 1. Spins in a Uniform External Field ; 2. Uniaxial Nanomagnet in an External Field ; 3. Uniaxial Nanomagnet in a Transverse Field ; 4. Biaxial Anisotropy ; 5. Cubic Anisotropy ; 6. TST Reversal Time ; 7. Switching Field Curves ; 8. Discussion ; III. Master Equation in Phase Space for Axially Symmetric Systems ; A. Master Equation for a Uniaxial Nanomagnet Subjected to a dc Magnetic Field 1. Explicit Form of the Master Equation 2. Differential Recurrence Relations for the Statistical Moments ; B. Spin Relaxation in a dc Magnetic Field ; 1. Basic Equations ; 2. Quantum Analog of the Magnetic Langevin Equation ; 3. Exact Solution of the Master Equation for Longitudinal Relaxation ; 4. Nonlinear Longitudinal Relaxation Time ; 5. Linear Response ; 6. Single-Mode Approximation ; C. Longitudinal Relaxation of Uniaxial Nanomagnets ; 1. Calculation of the Observables ; 2. Analytic Equations for the Characteristic Relaxation Timesand Dynamic Susceptibility 3. Nonlinear Longitudinal Relaxation in Superimposed ac and dc Magnetic Fields |
| Record Nr. | UNINA-9910135013703321 |
| Hoboken, New Jersey : , : Wiley, , 2016 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Advances in chemical physics . Volume 161 / / edited by Stuart A. Rice and Aaron R. Dinner
| Advances in chemical physics . Volume 161 / / edited by Stuart A. Rice and Aaron R. Dinner |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2016 |
| Descrizione fisica | 1 online resource (577 p.) |
| Disciplina | 541 |
| Collana | Advances in Chemical Physics |
| Soggetto topico |
Chemistry, Physical and theoretical
Spintronics Photochemistry - Research |
| ISBN |
1-119-29096-1
1-119-29095-3 1-119-29097-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Title Page ; Copyright Page ; Contents ; Contributors to Volume 161 ; Preface to the Series ; Chapter 1 Structural Analysis by X-ray Intensity Angular Cross Correlations ; I. Introduction ; II. Theory ; A. Scattering from a Disordered System of Reproducible Particles ; B. 2D Disordered Systems ; 1. Dilute Systems ; 2. Dense Systems ; C. 3D Disordered Systems ; D. Two- and Three-Point Angular CCFs and Their Fourier Decomposition ; 1. General Definitions ; 2. Analysis of Disordered Systems by Angular CCFs ; III. Applications ; A. Single-Particle Structure Recovery from FXS
1. 2D Structure Determination 2. 3D Structure Determination ; B. Correlations in Disordered and Partially Ordered Phases ; 1. Local Structure of Colloidal Systems ; 2. BO Order in Liquid Crystals ; 3. Structural Inhomogeneities in Semicrystalline Polymers ; 4. Short-Range and Medium-Range Order in Metallic Glasses ; 5. Emergent Rotational Symmetries and Domain Memory in Magnetic Multilayers ; IV. Conclusions and Outlook ; Acknowledgments ; References ; Chapter 2 Spin Relaxation in Phase Space ; I. Introduction II. Density Matrix and Phase Space Formulations of Relaxation Phenomena in Spin Systems A. Density Matrix Formulation of Spin Relaxation and Resonance ; 1. General Equations ; 2. Collision Kernel in the Markovian Approximation ; 3. Time-dependent Hamiltonian ; 4. Method of Statistical Moments ; B. Quasiprobability Distribution Functions for Particles ; 1. The Wigner Distribution Function for Particles ; 2. Application to Transition-State Theory ; 3. Application to Quantum Brownian Motion ; C. Quasiprobability Distribution Functions for Spins ; 1. Spin Phase-Space Distribution Functions 2. Weyl Symbols of Some Spin Operators 3. Master Equation and Statistical Moment Equations for Spin Relaxation in Phase Space ; D. Equilibrium Phase Space Distribution Functions for Spins ; 1. Spins in a Uniform External Field ; 2. Uniaxial Nanomagnet in an External Field ; 3. Uniaxial Nanomagnet in a Transverse Field ; 4. Biaxial Anisotropy ; 5. Cubic Anisotropy ; 6. TST Reversal Time ; 7. Switching Field Curves ; 8. Discussion ; III. Master Equation in Phase Space for Axially Symmetric Systems ; A. Master Equation for a Uniaxial Nanomagnet Subjected to a dc Magnetic Field 1. Explicit Form of the Master Equation 2. Differential Recurrence Relations for the Statistical Moments ; B. Spin Relaxation in a dc Magnetic Field ; 1. Basic Equations ; 2. Quantum Analog of the Magnetic Langevin Equation ; 3. Exact Solution of the Master Equation for Longitudinal Relaxation ; 4. Nonlinear Longitudinal Relaxation Time ; 5. Linear Response ; 6. Single-Mode Approximation ; C. Longitudinal Relaxation of Uniaxial Nanomagnets ; 1. Calculation of the Observables ; 2. Analytic Equations for the Characteristic Relaxation Timesand Dynamic Susceptibility 3. Nonlinear Longitudinal Relaxation in Superimposed ac and dc Magnetic Fields |
| Record Nr. | UNINA-9910830961403321 |
| Hoboken, New Jersey : , : Wiley, , 2016 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Advances in chemical physics . Volume 156 / / edited by Stuart A. Rice, Department of Chemistry and the James Franck Institute, the University of Chicago, Chicago, Illinois, Aaron R. Dinner, Department of Chemistry and the James Franck Institute, the University of Chicago, Chicago, Illinois
| Advances in chemical physics . Volume 156 / / edited by Stuart A. Rice, Department of Chemistry and the James Franck Institute, the University of Chicago, Chicago, Illinois, Aaron R. Dinner, Department of Chemistry and the James Franck Institute, the University of Chicago, Chicago, Illinois |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , [2015] |
| Descrizione fisica | 1 online resource (531 p.) |
| Disciplina | 541.3 |
| Collana | Advances in Chemical Physics |
| Soggetto topico | Chemistry, Physical and theoretical |
| ISBN |
1-118-94972-2
1-118-94970-6 1-118-94971-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
ADVANCES IN CHEMICAL PHYSICS; EDITORIAL BOARD; CONTRIBUTORS TO VOLUME 156; Preface to the Series; Contents; 1 Phase Space Approach to Solving The SchrÖdinger Equation: Thinking Inside the Box; I Introduction; II Theory; A. von Neumann Basis on the Infinite Lattice; B. Fourier Method; C. The Periodic von Neumann Basis (pvN); D. Biorthogonal von Neumann Basis Set (bvN); E. Periodic von Neumann Basis with Biorthogonal Exchange (pvb); III Application to Ultrafast Pulses; IV Applications to Quantum Mechanics; A. Time-independent Schrödinger Equation (TISE)
B. Time-dependent Schrödinger Equation (TDSE)V Applications to Audio and Image Processing; VI Conclusions and Future Prospects; Acknowledgments; References; 2 Entropy-Driven Phase Transitions In Colloids: From spheres to anisotropic particles; I Introduction; II Predicting Candidate Crystal Structures; III Free-Energy Calculations; A. Fluid Phase; B. Crystal Phase; C. Plastic Crystal Phases; D. Orientationally Ordered Crystal Phases; IV Bulk Phase Diagram and Kinetic Pathways; A. Mapping Out Phase Diagrams; B. Nucleation, Gelation, and Glass Transition V Phase Diagrams of Binary Hard-Sphere MixturesVI Phase Diagrams of Anisotropic Hard Particles; A. Dumbbells; B. Snowman-shaped Particles; C. Asymmetric Dumbbell Particles; D. Spherocylinders; E. Ellipsoids; F. Cut-spheres; G. Oblate Spherocylinders; H. Cubes; I. Superballs; J. Bowl-shaped Particles; VII Entropy Strikes Back Once More; Acknowledgments; References; 3 Sub-Nano Clusters: The Last Frontier of Inorganic Chemistry; I Introduction; II Chemical Bonding Phenomena in Clusters; A. Multiple Aromaticity and Antiaromaticity (-, -, d-) in 2D and 3D B. Covalency in Clusters and its Conflict with AromaticityC. Ionic Bonding and its Support for Stabilizing Bonding Effects; D. Super-Atom Model; III Cluster-Based Technologies and Opportunities; A. New Inorganic Ligands and Building Blocks for Materials; B. Superconductivity in Metal Clusters; C. Cluster Motors; D. Clusters in Catalysis; IV Conclusions; Acknowledgments; References; 4 Supercooled Liquids and Glasses by Dielectric Relaxation Spectroscopy; I Introduction; II Permittivity Fundamentals; A. Steady State Equations; B. Time-Domain Relations; C. Frequency-Domain Relations D. Fluctuations and NoiseIII Response Functions; A. The Debye Response; B. Dispersive Response Functions; C. Conductivity; IV Linear Experimental Techniques; A. Time-Domain Methods; B. Thermally Stimulated Depolarization; C. Frequency-Domain Methods; D. Noise Measurements; E. Capacitors for Permittivity Measurements; F. Limitations from Blocking Electrodes; V Nonlinear Experimental Techniques; A. Large DC Fields; B. Large AC Fields; C. Pump-Probe Techniques; VI Applications; A. Static Properties; B. Dynamic Properties: Equilibrium; C. Dynamic Properties: Nonequilibrium; D. Conductivity E. Local Detection |
| Record Nr. | UNINA-9910132320103321 |
| Hoboken, New Jersey : , : Wiley, , [2015] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Advances in chemical physics . Volume 156 / / edited by Stuart A. Rice, Department of Chemistry and the James Franck Institute, the University of Chicago, Chicago, Illinois, Aaron R. Dinner, Department of Chemistry and the James Franck Institute, the University of Chicago, Chicago, Illinois
| Advances in chemical physics . Volume 156 / / edited by Stuart A. Rice, Department of Chemistry and the James Franck Institute, the University of Chicago, Chicago, Illinois, Aaron R. Dinner, Department of Chemistry and the James Franck Institute, the University of Chicago, Chicago, Illinois |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , [2015] |
| Descrizione fisica | 1 online resource (531 p.) |
| Disciplina | 541.3 |
| Collana | Advances in Chemical Physics |
| Soggetto topico | Chemistry, Physical and theoretical |
| ISBN |
1-118-94972-2
1-118-94970-6 1-118-94971-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
ADVANCES IN CHEMICAL PHYSICS; EDITORIAL BOARD; CONTRIBUTORS TO VOLUME 156; Preface to the Series; Contents; 1 Phase Space Approach to Solving The SchrÖdinger Equation: Thinking Inside the Box; I Introduction; II Theory; A. von Neumann Basis on the Infinite Lattice; B. Fourier Method; C. The Periodic von Neumann Basis (pvN); D. Biorthogonal von Neumann Basis Set (bvN); E. Periodic von Neumann Basis with Biorthogonal Exchange (pvb); III Application to Ultrafast Pulses; IV Applications to Quantum Mechanics; A. Time-independent Schrödinger Equation (TISE)
B. Time-dependent Schrödinger Equation (TDSE)V Applications to Audio and Image Processing; VI Conclusions and Future Prospects; Acknowledgments; References; 2 Entropy-Driven Phase Transitions In Colloids: From spheres to anisotropic particles; I Introduction; II Predicting Candidate Crystal Structures; III Free-Energy Calculations; A. Fluid Phase; B. Crystal Phase; C. Plastic Crystal Phases; D. Orientationally Ordered Crystal Phases; IV Bulk Phase Diagram and Kinetic Pathways; A. Mapping Out Phase Diagrams; B. Nucleation, Gelation, and Glass Transition V Phase Diagrams of Binary Hard-Sphere MixturesVI Phase Diagrams of Anisotropic Hard Particles; A. Dumbbells; B. Snowman-shaped Particles; C. Asymmetric Dumbbell Particles; D. Spherocylinders; E. Ellipsoids; F. Cut-spheres; G. Oblate Spherocylinders; H. Cubes; I. Superballs; J. Bowl-shaped Particles; VII Entropy Strikes Back Once More; Acknowledgments; References; 3 Sub-Nano Clusters: The Last Frontier of Inorganic Chemistry; I Introduction; II Chemical Bonding Phenomena in Clusters; A. Multiple Aromaticity and Antiaromaticity (-, -, d-) in 2D and 3D B. Covalency in Clusters and its Conflict with AromaticityC. Ionic Bonding and its Support for Stabilizing Bonding Effects; D. Super-Atom Model; III Cluster-Based Technologies and Opportunities; A. New Inorganic Ligands and Building Blocks for Materials; B. Superconductivity in Metal Clusters; C. Cluster Motors; D. Clusters in Catalysis; IV Conclusions; Acknowledgments; References; 4 Supercooled Liquids and Glasses by Dielectric Relaxation Spectroscopy; I Introduction; II Permittivity Fundamentals; A. Steady State Equations; B. Time-Domain Relations; C. Frequency-Domain Relations D. Fluctuations and NoiseIII Response Functions; A. The Debye Response; B. Dispersive Response Functions; C. Conductivity; IV Linear Experimental Techniques; A. Time-Domain Methods; B. Thermally Stimulated Depolarization; C. Frequency-Domain Methods; D. Noise Measurements; E. Capacitors for Permittivity Measurements; F. Limitations from Blocking Electrodes; V Nonlinear Experimental Techniques; A. Large DC Fields; B. Large AC Fields; C. Pump-Probe Techniques; VI Applications; A. Static Properties; B. Dynamic Properties: Equilibrium; C. Dynamic Properties: Nonequilibrium; D. Conductivity E. Local Detection |
| Record Nr. | UNINA-9910815975603321 |
| Hoboken, New Jersey : , : Wiley, , [2015] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Advances in chemical physics . Volume 155 / / edited by Stuart A Rice, Aaron R Dinner
| Advances in chemical physics . Volume 155 / / edited by Stuart A Rice, Aaron R Dinner |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : John Wiley & Sons, , 2014 |
| Descrizione fisica | 1 online resource (298 p.) |
| Disciplina | 541.394 |
| Collana | Advances in Chemical Physics |
| Soggetto topico |
Chemical kinetics
Chemistry, Physical and theoretical Molecular dynamics |
| ISBN |
1-118-75591-X
1-118-75581-2 1-118-75598-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Advances in Chemical Physics; Contributors to Volume 155; Preface to The Series; Contents; Modeling Viral Capsid Assembly; I. Introduction; A. Virus Anatomies; B. Virus Assembly; 1. Experiments That Characterize Capsid Assembly; 2. Motivation for and Scope of Modeling; II. Thermodynamics of Capsid Assembly; A. Driving Forces; B. Law of Mass Action; 1. Estimating Binding Energies from Experiments; III. Modeling Self-Assembly Dynamics and Kinetics of Empty Capsids; A. Timescales for Capsid Assembly; 1. Scaling Estimates for Assembly Timescales; 2. Lag Times; 3. The Slow Approach to Equilibrium
B. Rate Equation Models for Capsid AssemblyC. Particle-Based Simulations of Capsid Assembly Dynamics; D. Conclusions from Assembly Dynamics Models; E. Differences Among Models; F. Higher T Numbers; 1. Structural Stability of Different Capsid Geometries; 2. Dynamics of Forming Icosahedral Geometries; IV. Cargo-Containing Capsids; A. Structures; B. The Thermodynamics of Core-Controlled Assembly; C. Single-Stranded RNA Encapsidation; D. Dynamics of Assembly Around Cores; V. Outlook; References Charges at Aqueous Interfaces: Development of Computational Approaches in Direct Contact With ExperimentI. Introduction; II. Accounting for Polarizability Effects; A. Models with Explicit Polarization; B. Implicit Polarization via Charge Scaling; C. Beyond Conventional Force Fields; III. Case Studies; A. Hydroxide at Aqueous Interfaces; B. Solvated Electron at the Surface of Water; IV. Outlook; References; Solute Precipitate Nucleation: A Review of Theory and Simulation Advances; I. Introduction; II. Classical Nucleation Theory; A. Homogeneous Nucleation; B. Heterogeneous Nucleation C. Nucleation TheoremIII. Two-Step Nucleation Theory; A. Metastable Fluid--Fluid Critical Points; B. Phenomenological Theories; C. Coupled Flux Theories and Concentration Fluctuation Gating; IV. Simulation Challenges; A. Landau Free Energies and Rare Events; B. Kramers--Langer--Berezhkovskii--Szabo (KLBS) Theory; C. Nucleus Size in Simulations; D. Which Nucleus Size Metric?; E. Open versus Closed Systems; V. Case Studies; A. Laser-Induced Nucleation; B. Nucleation of Methane Hydrates; C. Nucleation of Calcium Carbonate; VI. Closing Remarks; References Water in The Liquid State: A Computational ViewpointI. Introduction; II. Potential Energy Functions for Liquid Water; A. Heuristic Models; B. Multisite Models; 1. Three-Site Models; 2. Four-Site Models; 3. Five-Site Models; 4. Six Sites and Beyond; C. Molecular Multipole Models; 1. The Multipole Expansion; 2. The Approximate Multipole Expansion; D. Atomic Multipole Models; E. Summary; III. Multipoles; IV. The Water Molecule in the Pure Liquid; A. Nuclear Geometry; B. Electron Density; C. Multipole Moments; D. Electrostatic Potential; E. Summary; V. Liquid Water; A. Structure; B. Density C. Thermodynamics |
| Record Nr. | UNINA-9910140270703321 |
| Hoboken, New Jersey : , : John Wiley & Sons, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Advances in chemical physics . Volume 155 / / edited by Stuart A Rice, Aaron R Dinner
| Advances in chemical physics . Volume 155 / / edited by Stuart A Rice, Aaron R Dinner |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : John Wiley & Sons, , 2014 |
| Descrizione fisica | 1 online resource (298 p.) |
| Disciplina | 541.394 |
| Collana | Advances in Chemical Physics |
| Soggetto topico |
Chemical kinetics
Chemistry, Physical and theoretical Molecular dynamics |
| ISBN |
1-118-75591-X
1-118-75581-2 1-118-75598-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Advances in Chemical Physics; Contributors to Volume 155; Preface to The Series; Contents; Modeling Viral Capsid Assembly; I. Introduction; A. Virus Anatomies; B. Virus Assembly; 1. Experiments That Characterize Capsid Assembly; 2. Motivation for and Scope of Modeling; II. Thermodynamics of Capsid Assembly; A. Driving Forces; B. Law of Mass Action; 1. Estimating Binding Energies from Experiments; III. Modeling Self-Assembly Dynamics and Kinetics of Empty Capsids; A. Timescales for Capsid Assembly; 1. Scaling Estimates for Assembly Timescales; 2. Lag Times; 3. The Slow Approach to Equilibrium
B. Rate Equation Models for Capsid AssemblyC. Particle-Based Simulations of Capsid Assembly Dynamics; D. Conclusions from Assembly Dynamics Models; E. Differences Among Models; F. Higher T Numbers; 1. Structural Stability of Different Capsid Geometries; 2. Dynamics of Forming Icosahedral Geometries; IV. Cargo-Containing Capsids; A. Structures; B. The Thermodynamics of Core-Controlled Assembly; C. Single-Stranded RNA Encapsidation; D. Dynamics of Assembly Around Cores; V. Outlook; References Charges at Aqueous Interfaces: Development of Computational Approaches in Direct Contact With ExperimentI. Introduction; II. Accounting for Polarizability Effects; A. Models with Explicit Polarization; B. Implicit Polarization via Charge Scaling; C. Beyond Conventional Force Fields; III. Case Studies; A. Hydroxide at Aqueous Interfaces; B. Solvated Electron at the Surface of Water; IV. Outlook; References; Solute Precipitate Nucleation: A Review of Theory and Simulation Advances; I. Introduction; II. Classical Nucleation Theory; A. Homogeneous Nucleation; B. Heterogeneous Nucleation C. Nucleation TheoremIII. Two-Step Nucleation Theory; A. Metastable Fluid--Fluid Critical Points; B. Phenomenological Theories; C. Coupled Flux Theories and Concentration Fluctuation Gating; IV. Simulation Challenges; A. Landau Free Energies and Rare Events; B. Kramers--Langer--Berezhkovskii--Szabo (KLBS) Theory; C. Nucleus Size in Simulations; D. Which Nucleus Size Metric?; E. Open versus Closed Systems; V. Case Studies; A. Laser-Induced Nucleation; B. Nucleation of Methane Hydrates; C. Nucleation of Calcium Carbonate; VI. Closing Remarks; References Water in The Liquid State: A Computational ViewpointI. Introduction; II. Potential Energy Functions for Liquid Water; A. Heuristic Models; B. Multisite Models; 1. Three-Site Models; 2. Four-Site Models; 3. Five-Site Models; 4. Six Sites and Beyond; C. Molecular Multipole Models; 1. The Multipole Expansion; 2. The Approximate Multipole Expansion; D. Atomic Multipole Models; E. Summary; III. Multipoles; IV. The Water Molecule in the Pure Liquid; A. Nuclear Geometry; B. Electron Density; C. Multipole Moments; D. Electrostatic Potential; E. Summary; V. Liquid Water; A. Structure; B. Density C. Thermodynamics |
| Record Nr. | UNINA-9910822511803321 |
| Hoboken, New Jersey : , : John Wiley & Sons, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||