Reviews in Computational Chemistry . Volume 24 |
Autore | Cundari Thomas R |
Pubbl/distr/stampa | [Place of publication not identified], : Wiley VCH Imprint, 2007 |
Soggetto topico |
Chemistry - General
Chemistry Physical Sciences & Mathematics |
ISBN |
0-470-16411-5
0-470-16410-7 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Record Nr. | UNINA-9910144298503321 |
Cundari Thomas R | ||
[Place of publication not identified], : Wiley VCH Imprint, 2007 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. Federico II | ||
|
Reviews in Computational Chemistry . Volume 24 |
Autore | Cundari Thomas R |
Pubbl/distr/stampa | [Place of publication not identified], : Wiley VCH Imprint, 2007 |
Soggetto topico |
Chemistry - General
Chemistry Physical Sciences & Mathematics |
ISBN |
0-470-16411-5
0-470-16410-7 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Record Nr. | UNINA-9910829967103321 |
Cundari Thomas R | ||
[Place of publication not identified], : Wiley VCH Imprint, 2007 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. Federico II | ||
|
Reviews in Computational Chemistry . Volume 24 |
Autore | Cundari Thomas R |
Pubbl/distr/stampa | [Place of publication not identified], : Wiley VCH Imprint, 2007 |
Soggetto topico |
Chemistry - General
Chemistry Physical Sciences & Mathematics |
ISBN |
0-470-16411-5
0-470-16410-7 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Record Nr. | UNINA-9910876551603321 |
Cundari Thomas R | ||
[Place of publication not identified], : Wiley VCH Imprint, 2007 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. Federico II | ||
|
Reviews in computational chemistry . 27 [[electronic resource] /] / edited by Kenny B. Lipkowitz ; editor emeritus Donald B. Boyd |
Edizione | [2nd ed.] |
Pubbl/distr/stampa | Hoboken [N.J.], : Wiley, 2011 |
Descrizione fisica | 1 online resource (515 p.) |
Disciplina |
542.85
542/.8 |
Altri autori (Persone) |
LipkowitzKenny B
BoydDonald B |
Collana | Reviews in computational chemistry |
Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
ISBN |
1-282-82253-5
9786612822537 0-470-89090-8 0-470-89089-4 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Reviews in Computational Chemistry 27; Preface; Contents; Contributors; Contributors to Previous Volumes; CHAPTER 1 Brittle Fracture: From Elasticity Theory to Atomistic Simulations; INTRODUCTION; ESSENTIAL CONTINUUM ELASTICITY THEORY; Conceptual Layout; The Concept of Strain; The Concept of Stress; The Formal Structure of Elasticity Theory; Constitutive Equations; The Isotropic and Homogeneous Elastic Body; Governing Equations of Elasticity and Border Conditions; Elastic Energy; MICROSCOPIC THEORY OF ELASTICITY; Conceptual Layout; Triangular Lattice with Central Forces Only
Triangular Lattice with Two-Body and Three-Body InteractionsInteratomic Potentials for Solid Mechanics; Atomic-Scale Stress; LINEAR ELASTIC FRACTURE MECHANICS; Conceptual Layout; Stress Concentration; The Griffith Energy Criterion; Opening Modes and Stress Intensity Factors; Some Three-Dimensional Configurations; Elastic Behavior of Multi Fractured Solids; Atomistic View of Fracture; ATOMISTIC INVESTIGATIONS ON BRITTLE FRACTURE; Conceptual Layout; Griffith Criterion for Failure; Failure in Complex Systems; Stress Shielding at Crack-Tip; ACKNOWLEDGMENTS; APPENDIX: NOTATION; REFERENCES CHAPTER 2 Dissipative Particle DynamicsINTRODUCTION; FUNDAMENTALS OF DPD; Mathematical Formulation; Units in DPD; Thermostat and Schmidt Number; Integration Algorithms; Boundary Conditions; EXTENSIONS OF DPD; DPD with Energy Conservation; Fluid Particle Model; DPD for Two-Phase Flows; Other Extensions; APPLICATIONS; Polymer Solutions and Melts; Binary Mixtures; Amphiphilic Systems; Red Cells in Microcirculation; SUMMARY; REFERENCES; CHAPTER 3 Trajectory-Based Rare Event Simulations; INTRODUCTION; Simulation of Rare Events; Rare Event Kinetics from Transition State Theory The Reaction Coordinate ProblemAccelerating Dynamics; Trajectory-Based Methods; Outline of the Chapter; TRANSITION STATE THEORY; Statistical Mechanical Definitions; Rate Constants; Rate Constants from Transition State Theory; Variational TST; The Harmonic Approximation; REACTIVE FLUX METHODS; The Bennett-Chandler Procedure; The Effective Positive Flux; The Ruiz-Montero-Frenkel-Brey Method; TRANSITION PATH SAMPLING; Path Probability; Order Parameters; Sampling the Path Ensemble; Shooting Move; Sampling Efficiency; Biasing the Shooting Point; Aimless Shooting; Stochastic Dynamics Shooting Move Shifting MoveFlexible Time Shooting; Which Shooting Algorithm to Choose?; The Initial Pathway; The Complete Path Sampling Algorithm; Enhancement of Sampling by Parallel Tempering; Multiple-State TPS; Transition Path Sampling Applications; COMPUTING RATES WITH PATH SAMPLING; The Correlation Function Approach; Transition Interface Sampling; Partial Path Sampling; Replica Exchange TIS or Path Swapping; Forward Flux Sampling; Milestoning; Discrete Path Sampling; MINIMIZING THE ACTION; Nudged Elastic Band; Action-Based Sampling; Transition Path Theory and the String Method IDENTIFYING THE MECHANISM FROM THE PATH ENSEMBLE |
Record Nr. | UNINA-9910140948903321 |
Hoboken [N.J.], : Wiley, 2011 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. Federico II | ||
|
Reviews in computational chemistry . 27 [[electronic resource] /] / edited by Kenny B. Lipkowitz ; editor emeritus Donald B. Boyd |
Edizione | [2nd ed.] |
Pubbl/distr/stampa | Hoboken [N.J.], : Wiley, 2011 |
Descrizione fisica | 1 online resource (515 p.) |
Disciplina |
542.85
542/.8 |
Altri autori (Persone) |
LipkowitzKenny B
BoydDonald B |
Collana | Reviews in computational chemistry |
Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
ISBN |
1-282-82253-5
9786612822537 0-470-89090-8 0-470-89089-4 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Reviews in Computational Chemistry 27; Preface; Contents; Contributors; Contributors to Previous Volumes; CHAPTER 1 Brittle Fracture: From Elasticity Theory to Atomistic Simulations; INTRODUCTION; ESSENTIAL CONTINUUM ELASTICITY THEORY; Conceptual Layout; The Concept of Strain; The Concept of Stress; The Formal Structure of Elasticity Theory; Constitutive Equations; The Isotropic and Homogeneous Elastic Body; Governing Equations of Elasticity and Border Conditions; Elastic Energy; MICROSCOPIC THEORY OF ELASTICITY; Conceptual Layout; Triangular Lattice with Central Forces Only
Triangular Lattice with Two-Body and Three-Body InteractionsInteratomic Potentials for Solid Mechanics; Atomic-Scale Stress; LINEAR ELASTIC FRACTURE MECHANICS; Conceptual Layout; Stress Concentration; The Griffith Energy Criterion; Opening Modes and Stress Intensity Factors; Some Three-Dimensional Configurations; Elastic Behavior of Multi Fractured Solids; Atomistic View of Fracture; ATOMISTIC INVESTIGATIONS ON BRITTLE FRACTURE; Conceptual Layout; Griffith Criterion for Failure; Failure in Complex Systems; Stress Shielding at Crack-Tip; ACKNOWLEDGMENTS; APPENDIX: NOTATION; REFERENCES CHAPTER 2 Dissipative Particle DynamicsINTRODUCTION; FUNDAMENTALS OF DPD; Mathematical Formulation; Units in DPD; Thermostat and Schmidt Number; Integration Algorithms; Boundary Conditions; EXTENSIONS OF DPD; DPD with Energy Conservation; Fluid Particle Model; DPD for Two-Phase Flows; Other Extensions; APPLICATIONS; Polymer Solutions and Melts; Binary Mixtures; Amphiphilic Systems; Red Cells in Microcirculation; SUMMARY; REFERENCES; CHAPTER 3 Trajectory-Based Rare Event Simulations; INTRODUCTION; Simulation of Rare Events; Rare Event Kinetics from Transition State Theory The Reaction Coordinate ProblemAccelerating Dynamics; Trajectory-Based Methods; Outline of the Chapter; TRANSITION STATE THEORY; Statistical Mechanical Definitions; Rate Constants; Rate Constants from Transition State Theory; Variational TST; The Harmonic Approximation; REACTIVE FLUX METHODS; The Bennett-Chandler Procedure; The Effective Positive Flux; The Ruiz-Montero-Frenkel-Brey Method; TRANSITION PATH SAMPLING; Path Probability; Order Parameters; Sampling the Path Ensemble; Shooting Move; Sampling Efficiency; Biasing the Shooting Point; Aimless Shooting; Stochastic Dynamics Shooting Move Shifting MoveFlexible Time Shooting; Which Shooting Algorithm to Choose?; The Initial Pathway; The Complete Path Sampling Algorithm; Enhancement of Sampling by Parallel Tempering; Multiple-State TPS; Transition Path Sampling Applications; COMPUTING RATES WITH PATH SAMPLING; The Correlation Function Approach; Transition Interface Sampling; Partial Path Sampling; Replica Exchange TIS or Path Swapping; Forward Flux Sampling; Milestoning; Discrete Path Sampling; MINIMIZING THE ACTION; Nudged Elastic Band; Action-Based Sampling; Transition Path Theory and the String Method IDENTIFYING THE MECHANISM FROM THE PATH ENSEMBLE |
Record Nr. | UNINA-9910822750403321 |
Hoboken [N.J.], : Wiley, 2011 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. Federico II | ||
|
Reviews in computational chemistry . Volume 26 [[electronic resource] /] / edited by Kenneth B. Lipkowitz, Thomas R. Cundari, Donald B. Boyd |
Edizione | [2nd ed.] |
Pubbl/distr/stampa | Chichester, : Wiley, 2009 |
Descrizione fisica | 1 online resource (570 p.) |
Disciplina |
542.85
542/.8 |
Altri autori (Persone) |
BoydDonald B
LipkowitzKenny B CundariThomas R. <1964-> |
Collana | Reviews in computational chemistry |
Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
ISBN |
1-282-00372-0
9786612003721 0-470-39954-6 0-470-39953-8 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Reviews in Computational Chemistry Volume 26; Preface; Contents; Contributors; Contributors to Previous Volumes; 1. Computations of Noncovalent π Interactions; Introduction; Challenges for Computing π Interactions; Electron Correlation Problem; Basis Set Problem; Basis Set Superposition Errors and the Counterpoise Correction; Additive Basis/Correlation Approximations; Reducing Computational Cost; Truncated Basis Sets; Pauling Points; Resolution of the Identity and Local Correlation Approximations; Spin-Component-Scaled MP2; Explicitly Correlated R12 and F12 Methods
Density Functional ApproachesSemiempirical Methods and Molecular Mechanics; Analysis Using Symmetry-Adapted Perturbation Theory; Concluding Remarks; Appendix: Extracting Energy Components from the SAPT2006 Program; Acknowledgments; References; 2. Reliable Electronic Structure Computations for Weak Noncovalent Interactions in Clusters; Introduction and Scope; Clusters and Weak Noncovalent Interactions; Computational Methods; Weak Noncovalent Interactions; Historical Perspective; Some Notes about Terminology; Fundamental Concepts: A Tutorial; Model Systems and Theoretical Methods Rigid Monomer ApproximationSupermolecular Dissociation and Interaction Energies; Counterpoise Corrections for Basis Set Superposition Error; Two-Body Approximation and Cooperative/Nonadditive Effects; Size Consistency and Extensivity of the Energy; Summary of Steps in Tutorial; High-Accuracy Computational Strategies; Primer on Electron Correlation; Primer on Atomic Orbital Basis Sets; Scaling Problem; Estimating E(int) at the CCSD(T) CBS Limit: Another Tutorial; Accurate Potential Energy Surfaces; Less Demanding Computational Strategies; Second-Order Møller-Plesset Perturbation Theory Density Functional TheoryGuidelines; Other Computational Issues; Basis Set Superposition Error and Counterpoise Corrections; Beyond Interaction Energies: Geometries and Vibrational Frequencies; Concluding Remarks; Acknowledgments; References; 3. Excited States from Time-Dependent Density Functional Theory; Introduction; Overview; Ground-State Review; Formalism; Approximate Functionals; Basis Sets; Time-Dependent Theory; Runge-Gross Theorem; Kohn-Sham Equations; Linear Response; Approximations; Implementation and Basis Sets; Density Matrix Approach; Basis Sets; Convergence for Naphthalene Double-Zeta Basis SetsPolarization Functions; Triple-Zeta Basis Sets; Diffuse Functions; Resolution of the Identity; Summary; Performance; Example: Naphthalene Results; Influence of the Ground-State Potential; Analyzing the Influence of the XC Kernel; Errors in Potential vs. Kernel; Understanding Linear Response TDDFT; Atoms as a Test Case; Quantum Defect; Testing TDDFT; Saving Standard Functionals; Electron Scattering; Beyond Standard Functionals; Double Excitations; Polymers; Solids; Charge Transfer; Other Topics; Ground-State XC Energy; Strong Fields; Electron Transport; Summary Acknowledgments |
Record Nr. | UNINA-9910144401403321 |
Chichester, : Wiley, 2009 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. Federico II | ||
|
Reviews in computational chemistry . Volume 26 / / edited by Kenneth B. Lipkowitz, Thomas R. Cundari, Donald B. Boyd |
Edizione | [2nd ed.] |
Pubbl/distr/stampa | Chichester, : Wiley, 2009 |
Descrizione fisica | 1 online resource (570 p.) |
Disciplina |
542.85
542/.8 |
Altri autori (Persone) |
BoydDonald B
LipkowitzKenny B CundariThomas R. <1964-> |
Collana | Reviews in computational chemistry |
Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
ISBN |
1-282-00372-0
9786612003721 0-470-39954-6 0-470-39953-8 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Reviews in Computational Chemistry Volume 26; Preface; Contents; Contributors; Contributors to Previous Volumes; 1. Computations of Noncovalent π Interactions; Introduction; Challenges for Computing π Interactions; Electron Correlation Problem; Basis Set Problem; Basis Set Superposition Errors and the Counterpoise Correction; Additive Basis/Correlation Approximations; Reducing Computational Cost; Truncated Basis Sets; Pauling Points; Resolution of the Identity and Local Correlation Approximations; Spin-Component-Scaled MP2; Explicitly Correlated R12 and F12 Methods
Density Functional ApproachesSemiempirical Methods and Molecular Mechanics; Analysis Using Symmetry-Adapted Perturbation Theory; Concluding Remarks; Appendix: Extracting Energy Components from the SAPT2006 Program; Acknowledgments; References; 2. Reliable Electronic Structure Computations for Weak Noncovalent Interactions in Clusters; Introduction and Scope; Clusters and Weak Noncovalent Interactions; Computational Methods; Weak Noncovalent Interactions; Historical Perspective; Some Notes about Terminology; Fundamental Concepts: A Tutorial; Model Systems and Theoretical Methods Rigid Monomer ApproximationSupermolecular Dissociation and Interaction Energies; Counterpoise Corrections for Basis Set Superposition Error; Two-Body Approximation and Cooperative/Nonadditive Effects; Size Consistency and Extensivity of the Energy; Summary of Steps in Tutorial; High-Accuracy Computational Strategies; Primer on Electron Correlation; Primer on Atomic Orbital Basis Sets; Scaling Problem; Estimating E(int) at the CCSD(T) CBS Limit: Another Tutorial; Accurate Potential Energy Surfaces; Less Demanding Computational Strategies; Second-Order Møller-Plesset Perturbation Theory Density Functional TheoryGuidelines; Other Computational Issues; Basis Set Superposition Error and Counterpoise Corrections; Beyond Interaction Energies: Geometries and Vibrational Frequencies; Concluding Remarks; Acknowledgments; References; 3. Excited States from Time-Dependent Density Functional Theory; Introduction; Overview; Ground-State Review; Formalism; Approximate Functionals; Basis Sets; Time-Dependent Theory; Runge-Gross Theorem; Kohn-Sham Equations; Linear Response; Approximations; Implementation and Basis Sets; Density Matrix Approach; Basis Sets; Convergence for Naphthalene Double-Zeta Basis SetsPolarization Functions; Triple-Zeta Basis Sets; Diffuse Functions; Resolution of the Identity; Summary; Performance; Example: Naphthalene Results; Influence of the Ground-State Potential; Analyzing the Influence of the XC Kernel; Errors in Potential vs. Kernel; Understanding Linear Response TDDFT; Atoms as a Test Case; Quantum Defect; Testing TDDFT; Saving Standard Functionals; Electron Scattering; Beyond Standard Functionals; Double Excitations; Polymers; Solids; Charge Transfer; Other Topics; Ground-State XC Energy; Strong Fields; Electron Transport; Summary Acknowledgments |
Record Nr. | UNINA-9910827419903321 |
Chichester, : Wiley, 2009 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. Federico II | ||
|
Reviews in computational chemistry . 25 [[electronic resource] /] / edited by Kenny B. Lipkowitz, Thomas R. Cundari, editor emeritus Donald B. Boyd |
Edizione | [2nd ed.] |
Pubbl/distr/stampa | New York, N.Y., : Wiley-VCH, 2007 |
Descrizione fisica | 1 online resource (450 p.) |
Disciplina |
542.85
542/.8 |
Altri autori (Persone) |
LipkowitzKenny B
BoydDonald B CundariThomas R. <1964-> |
Collana | Reviews in computational chemistry |
Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
ISBN |
1-281-37389-3
9786611373894 0-470-18907-X 0-470-18906-1 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
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 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 |
Record Nr. | UNINA-9910144284503321 |
New York, N.Y., : Wiley-VCH, 2007 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. Federico II | ||
|
Reviews in computational chemistry . 25 / / edited by Kenny B. Lipkowitz, Thomas R. Cundari, editor emeritus Donald B. Boyd |
Edizione | [2nd ed.] |
Pubbl/distr/stampa | New York, N.Y., : Wiley-VCH, 2007 |
Descrizione fisica | 1 online resource (450 p.) |
Disciplina |
542.85
542/.8 |
Altri autori (Persone) |
LipkowitzKenny B
BoydDonald B CundariThomas R. <1964-> |
Collana | Reviews in computational chemistry |
Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
ISBN |
1-281-37389-3
9786611373894 0-470-18907-X 0-470-18906-1 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
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 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 |
Record Nr. | UNINA-9910811949303321 |
New York, N.Y., : Wiley-VCH, 2007 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. Federico II | ||
|
Reviews in computational chemistry . Volume 18 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd |
Pubbl/distr/stampa | New York, N.Y., : Wile-VCH, c2002 |
Descrizione fisica | 1 online resource (384 p.) |
Disciplina |
542.85
542/.8 |
Altri autori (Persone) |
BoydDonald B
LipkowitzKenny B |
Collana | Reviews in computational chemistry |
Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
ISBN |
1-280-36682-6
9786610366828 0-470-34940-9 0-471-46142-3 0-471-43351-9 |
Formato | Materiale a stampa |
Livello bibliografico | Monografia |
Lingua di pubblicazione | eng |
Nota di contenuto |
Reviews in Computational Chemistry Volume 18; Preface; Epilogue and Dedication; Contents; Contributors; Contributors to Previous Volumes*; Topics Covered in Volumes 1-18*; 1. Clustering Methods and Their Uses in Computational Chemistry; 2. The Use of Scoring Functions in Drug Discovery Applications; 3. Potentials and Algorithms for Incorporating Polarizability in Computer Simulations; 4. New Developments in the Theoretical Description of Charge-Transfer Reactions in Condensed Phases; 5. Linear Free Energy Relationships Using Quantum Mechanical Descriptors
6. The Development of Computational Chemistry in GermanyAppendix. Examination of the Employment Environment for Computational Chemistry; Author Index; Subject Index |
Record Nr. | UNINA-9910143226103321 |
New York, N.Y., : Wile-VCH, c2002 | ||
Materiale a stampa | ||
Lo trovi qui: Univ. Federico II | ||
|