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Reviews in computational chemistry . 27 [[electronic resource] /] / edited by Kenny B. Lipkowitz ; editor emeritus Donald B. Boyd
| 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
| 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
| 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 [[electronic resource] /] / edited by Kenneth B. Lipkowitz, Thomas R. Cundari, Donald B. Boyd
| 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-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
| 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 . Volume 23 [[electronic resource] /] / edited by Kenny B. Lipkowitz, Thomas R. Cundari
| Reviews in computational chemistry . Volume 23 [[electronic resource] /] / edited by Kenny B. Lipkowitz, Thomas R. Cundari |
| Pubbl/distr/stampa | Hoboken, NJ, : Wiley, 2007 |
| Descrizione fisica | 1 online resource (518 p.) |
| Disciplina |
542.85
542/.8 |
| Altri autori (Persone) |
LipkowitzKenny B
CundariThomas R. <1964-> |
| Collana | Reviews in Computational Chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-280-76332-9
9786610763320 0-470-11644-7 0-470-11643-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 23; Preface; Contents; Contributors; Contributors to Previous Volumes; 1. Linear-Scaling Methods in Quantum Chemistry; Introduction; Some Basics of SCF Theory; Direct SCF Methods and Two-Electron Integral Screening; Schwarz Integral Estimates; Multipole-Based Integral Estimates (MBIE); Calculation of Integrals via Multipole Expansion; A First Example; Derivation of the Multipole Expansion; The Fast Multipole Method: Breaking the Quadratic Wall; Fast Multipole Methods for Continuous Charge Distributions; Other Approaches; Exchange-Type Contractions
The Exchange-Correlation Matrix of KS-DFTAvoiding the Diagonalization Step-Density Matrix-Based SCF; General Remarks; Tensor Formalism; Properties of the One-Particle Density Matrix; Density Matrix-Based Energy Functional; ''Curvy Steps'' in Energy Minimization; Density Matrix-Based Quadratically Convergent SCF (D-QCSCF); Implications for Linear-Scaling Calculation of SCF Energies; SCF Energy Gradients; Molecular Response Properties at the SCF Level; Vibrational Frequencies; NMR Chemical Shieldings; Density Matrix-Based Coupled Perturbed SCF (D-CPSCF) Outlook on Electron Correlation Methods for Large SystemsLong-Range Behavior of Correlation Effects; Rigorous Selection of Transformed Products via Multipole-Based Integral Estimates (MBIE); Implications; Conclusions; References; 2. Conical Intersections in Molecular Systems; Introduction; General Theory; The Born-Oppenheimer Approximation and its Breakdown: Nonadiabatic Processes; Adiabatic-Diabatic Representation; The Noncrossing Rule; The Geometric Phase Effect; Conical Intersections and Symmetry; The Branching Plane; Characterizing Conical Intersections: Topography; Derivative Coupling Electronic Structure Methods for Excited StatesMulticonfiguration Self-Consistent Field (MCSCF); Multireference Configuration Interaction (MRCI); Complete Active Space Second-Order Perturbation Theory (CASPT2); Single Reference Methods; Choosing Electronic Structure Methods for Conical Intersections; Locating Conical Intersections; Dynamics; Applications; Conical Intersections in Biologically Relevant Systems; Beyond the Double Cone; Three-State Conical Intersections; Spin-Orbit Coupling and Conical Intersections; Conclusions and Future Directions; Acknowledgments; References 3. Variational Transition State Theory with Multidimensional TunnelingIntroduction; Variational Transition State Theory for Gas-Phase Reactions; Conventional Transition State Theory; Canonical Variational Transition State Theory; Other Variational Transition State Theories; Quantum Effects on the Reaction Coordinate; Practical Methods for Quantized VTST Calculations; The Reaction Path; Evaluation of Partition Functions; Harmonic and Anharmonic Vibrational Energy Levels; Calculations of Generalized Transition State Number of States; Quantum Effects on Reaction Coordinate Motion Multidimensional Tunneling Corrections Based on the Adiabatic Approximation |
| Record Nr. | UNINA-9910143687603321 |
| Hoboken, NJ, : Wiley, 2007 | ||
| 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
| 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-9910811949303321 |
| New York, N.Y., : Wiley-VCH, 2007 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 23 [[electronic resource] /] / edited by Kenny B. Lipkowitz, Thomas R. Cundari
| Reviews in computational chemistry . Volume 23 [[electronic resource] /] / edited by Kenny B. Lipkowitz, Thomas R. Cundari |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, NJ, : Wiley, 2007 |
| Descrizione fisica | 1 online resource (518 p.) |
| Disciplina |
542.85
542/.8 |
| Altri autori (Persone) |
LipkowitzKenny B
CundariThomas R. <1964-> |
| Collana | Reviews in Computational Chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-280-76332-9
9786610763320 0-470-11644-7 0-470-11643-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 23; Preface; Contents; Contributors; Contributors to Previous Volumes; 1. Linear-Scaling Methods in Quantum Chemistry; Introduction; Some Basics of SCF Theory; Direct SCF Methods and Two-Electron Integral Screening; Schwarz Integral Estimates; Multipole-Based Integral Estimates (MBIE); Calculation of Integrals via Multipole Expansion; A First Example; Derivation of the Multipole Expansion; The Fast Multipole Method: Breaking the Quadratic Wall; Fast Multipole Methods for Continuous Charge Distributions; Other Approaches; Exchange-Type Contractions
The Exchange-Correlation Matrix of KS-DFTAvoiding the Diagonalization Step-Density Matrix-Based SCF; General Remarks; Tensor Formalism; Properties of the One-Particle Density Matrix; Density Matrix-Based Energy Functional; ''Curvy Steps'' in Energy Minimization; Density Matrix-Based Quadratically Convergent SCF (D-QCSCF); Implications for Linear-Scaling Calculation of SCF Energies; SCF Energy Gradients; Molecular Response Properties at the SCF Level; Vibrational Frequencies; NMR Chemical Shieldings; Density Matrix-Based Coupled Perturbed SCF (D-CPSCF) Outlook on Electron Correlation Methods for Large SystemsLong-Range Behavior of Correlation Effects; Rigorous Selection of Transformed Products via Multipole-Based Integral Estimates (MBIE); Implications; Conclusions; References; 2. Conical Intersections in Molecular Systems; Introduction; General Theory; The Born-Oppenheimer Approximation and its Breakdown: Nonadiabatic Processes; Adiabatic-Diabatic Representation; The Noncrossing Rule; The Geometric Phase Effect; Conical Intersections and Symmetry; The Branching Plane; Characterizing Conical Intersections: Topography; Derivative Coupling Electronic Structure Methods for Excited StatesMulticonfiguration Self-Consistent Field (MCSCF); Multireference Configuration Interaction (MRCI); Complete Active Space Second-Order Perturbation Theory (CASPT2); Single Reference Methods; Choosing Electronic Structure Methods for Conical Intersections; Locating Conical Intersections; Dynamics; Applications; Conical Intersections in Biologically Relevant Systems; Beyond the Double Cone; Three-State Conical Intersections; Spin-Orbit Coupling and Conical Intersections; Conclusions and Future Directions; Acknowledgments; References 3. Variational Transition State Theory with Multidimensional TunnelingIntroduction; Variational Transition State Theory for Gas-Phase Reactions; Conventional Transition State Theory; Canonical Variational Transition State Theory; Other Variational Transition State Theories; Quantum Effects on the Reaction Coordinate; Practical Methods for Quantized VTST Calculations; The Reaction Path; Evaluation of Partition Functions; Harmonic and Anharmonic Vibrational Energy Levels; Calculations of Generalized Transition State Number of States; Quantum Effects on Reaction Coordinate Motion Multidimensional Tunneling Corrections Based on the Adiabatic Approximation |
| Record Nr. | UNINA-9910816554003321 |
| Hoboken, NJ, : Wiley, 2007 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 22 [[electronic resource] /] / edited by Kenny B. Lipkowitz ... [et al.]
| Reviews in computational chemistry . Volume 22 [[electronic resource] /] / edited by Kenny B. Lipkowitz ... [et al.] |
| Pubbl/distr/stampa | Hoboken, New Jersey, : Wiley-VCH, c2006 |
| Descrizione fisica | 1 online resource (391 p.) |
| Disciplina |
542.85
542/.8 |
| Altri autori (Persone) | LipkowitzKenny B |
| Collana | Reviews in computational chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-280-34361-3
9786610343614 0-470-36414-9 0-471-78036-7 0-471-78035-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Reviews in Computational Chemistry Volume 22; Preface; Contents; Contributors; Contributors to Previous Volumes; 1. Protein Structure Classification; 2. Comparative Protein Modeling; 3. Simulations of Protein Folding; 4. The Simulation of Ionic Charge Transport in Biological Ion Channels: An Introduction to Numerical Methods; 5. Wavelets in Chemistry and Chemoinformatics; Author Index; Subject Index |
| Record Nr. | UNINA-9910143416303321 |
| Hoboken, New Jersey, : Wiley-VCH, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 22 [[electronic resource] /] / edited by Kenny B. Lipkowitz ... [et al.]
| Reviews in computational chemistry . Volume 22 [[electronic resource] /] / edited by Kenny B. Lipkowitz ... [et al.] |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, New Jersey, : Wiley-VCH, c2006 |
| Descrizione fisica | 1 online resource (391 p.) |
| Disciplina |
542.85
542/.8 |
| Altri autori (Persone) | LipkowitzKenny B |
| Collana | Reviews in computational chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-280-34361-3
9786610343614 0-470-36414-9 0-471-78036-7 0-471-78035-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Reviews in Computational Chemistry Volume 22; Preface; Contents; Contributors; Contributors to Previous Volumes; 1. Protein Structure Classification; 2. Comparative Protein Modeling; 3. Simulations of Protein Folding; 4. The Simulation of Ionic Charge Transport in Biological Ion Channels: An Introduction to Numerical Methods; 5. Wavelets in Chemistry and Chemoinformatics; Author Index; Subject Index |
| Record Nr. | UNINA-9910816200503321 |
| Hoboken, New Jersey, : Wiley-VCH, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
