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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 | ||
| ||
Reviews in computational chemistry . Volume 21 [[electronic resource] /] / edited by Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari ; editor emeritus Donald B. Boyd
| Reviews in computational chemistry . Volume 21 [[electronic resource] /] / edited by Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari ; editor emeritus Donald B. Boyd |
| Pubbl/distr/stampa | Hoboken, NJ, : Wiley-VCH, c2005 |
| Descrizione fisica | 1 online resource (475 p.) |
| Disciplina |
542.85
542/.8 |
| Altri autori (Persone) | LipkowitzKenny B |
| Collana | Reviews in Computational Chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-280-27542-1
9786610275427 0-470-24710-X 0-471-72089-5 0-471-72088-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 21; Preface; Contents; Contributors; Contributors to Previous Volumes; 1. Ab Initio Quantum Simulation in Solid State Chemistry; Introduction; Translation Invariance Properties in a Crystal; The Direct Lattice; The Reciprocal Lattice; Bloch Theorem and Periodic Boundary Conditions; One-Electron Electrostatic Hamiltonian; Discussion of Band Structure Through a Few Simple Examples; A Monoatomic Linear Chain; A Two-Dimensional Periodic Example: Graphite; Three-Dimensional Periodic Examples; From the Band Structure to the Total Energy
Use of Symmetry in Reciprocal SpaceTotal Energy, Energy Differences, and Derivatives; Cohesive Energy; Polymorphism; Magnetic Phases; Positional Isomorphous Phases; Energy Derivatives; Modeling Surfaces and Interfaces; The Slab Model; Specifying the Surface Plane-Miller Indices; Choosing the Surface Termination; Surface Formation Energy and Stability; Surface Relaxation and Reconstruction; Vicinal Surfaces-Modeling Steps and Kinks; Adsorption on Surfaces; Interfaces; Modeling Defective Systems; Defects in Solids; How to Model a Defect; The Supercell Approach; Defect Formation Energy; Examples AcknowledgmentsAppendix 1: Available Periodic Programs; Appendix 2: Performance of the Periodic Program Crystal; Appendix 3: Acronyms; References; 2. Molecular Quantum Similarity: Theory and Applications; Introduction; Basic Elements of Molecular Similarity; The Electron Density as Molecular Descriptor; Molecular Quantum Similarity; Extension to Other Operators; Stochastic Manipulations and Graphical Representations of the Similarity Matrix; Electron Densities for Molecular Quantum Similarity; The Alignment Issue in Molecular Quantum Similarity; Statement of the Problem Quantum Similarity Maximization-MaxiSim and QSSAStructural Alignment; Comparison of Alignment Techniques; Quantum Similarity Indices; Quantum Atoms-in-Molecules Similarity; The Hirshfeld Approach; AIM-Based Methods; Atom-Centered Basis Function Approach; Physical Connotations of (Self) Similarity Measures; Chirality and the Holographic Electron Density Theorem; Mathematical Aspects of Quantum Similarity; The Cramer Steroid Set-A Worked Out Example of MQS; Conclusions; Acknowledgments; References; 3. Enumerating Molecules; Enumerating Molecules: Why; Enumerating Molecules: How From Graph Theory to ChemistryCounting Structures: How Many Isomers Has Decane?; Enumerating Structures: Are There any Isomers of Decane Having Seven Methyl Groups?; Enumerating Labeled and Unlabeled Graphs; Enumerating Molecules; Sampling Structures: What is the Decane Isomer With the Highest Boiling Point?; Sampling Labeled and Unlabeled Graphs; Sampling Molecules; Enumerating Molecules: What are the Uses?; Chemical Information; Structure Elucidation; Combinatorial Library Design; Molecular Design with Inverse-QSAR; Conclusion and Future Directions; Acknowledgments; References 4. Variable Selection-Spoilt for Choice? |
| Record Nr. | UNINA-9910143552303321 |
| Hoboken, NJ, : Wiley-VCH, c2005 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 21 [[electronic resource] /] / edited by Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari ; editor emeritus Donald B. Boyd
| Reviews in computational chemistry . Volume 21 [[electronic resource] /] / edited by Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari ; editor emeritus Donald B. Boyd |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, NJ, : Wiley-VCH, c2005 |
| Descrizione fisica | 1 online resource (475 p.) |
| Disciplina |
542.85
542/.8 |
| Altri autori (Persone) | LipkowitzKenny B |
| Collana | Reviews in Computational Chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-280-27542-1
9786610275427 0-470-24710-X 0-471-72089-5 0-471-72088-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 21; Preface; Contents; Contributors; Contributors to Previous Volumes; 1. Ab Initio Quantum Simulation in Solid State Chemistry; Introduction; Translation Invariance Properties in a Crystal; The Direct Lattice; The Reciprocal Lattice; Bloch Theorem and Periodic Boundary Conditions; One-Electron Electrostatic Hamiltonian; Discussion of Band Structure Through a Few Simple Examples; A Monoatomic Linear Chain; A Two-Dimensional Periodic Example: Graphite; Three-Dimensional Periodic Examples; From the Band Structure to the Total Energy
Use of Symmetry in Reciprocal SpaceTotal Energy, Energy Differences, and Derivatives; Cohesive Energy; Polymorphism; Magnetic Phases; Positional Isomorphous Phases; Energy Derivatives; Modeling Surfaces and Interfaces; The Slab Model; Specifying the Surface Plane-Miller Indices; Choosing the Surface Termination; Surface Formation Energy and Stability; Surface Relaxation and Reconstruction; Vicinal Surfaces-Modeling Steps and Kinks; Adsorption on Surfaces; Interfaces; Modeling Defective Systems; Defects in Solids; How to Model a Defect; The Supercell Approach; Defect Formation Energy; Examples AcknowledgmentsAppendix 1: Available Periodic Programs; Appendix 2: Performance of the Periodic Program Crystal; Appendix 3: Acronyms; References; 2. Molecular Quantum Similarity: Theory and Applications; Introduction; Basic Elements of Molecular Similarity; The Electron Density as Molecular Descriptor; Molecular Quantum Similarity; Extension to Other Operators; Stochastic Manipulations and Graphical Representations of the Similarity Matrix; Electron Densities for Molecular Quantum Similarity; The Alignment Issue in Molecular Quantum Similarity; Statement of the Problem Quantum Similarity Maximization-MaxiSim and QSSAStructural Alignment; Comparison of Alignment Techniques; Quantum Similarity Indices; Quantum Atoms-in-Molecules Similarity; The Hirshfeld Approach; AIM-Based Methods; Atom-Centered Basis Function Approach; Physical Connotations of (Self) Similarity Measures; Chirality and the Holographic Electron Density Theorem; Mathematical Aspects of Quantum Similarity; The Cramer Steroid Set-A Worked Out Example of MQS; Conclusions; Acknowledgments; References; 3. Enumerating Molecules; Enumerating Molecules: Why; Enumerating Molecules: How From Graph Theory to ChemistryCounting Structures: How Many Isomers Has Decane?; Enumerating Structures: Are There any Isomers of Decane Having Seven Methyl Groups?; Enumerating Labeled and Unlabeled Graphs; Enumerating Molecules; Sampling Structures: What is the Decane Isomer With the Highest Boiling Point?; Sampling Labeled and Unlabeled Graphs; Sampling Molecules; Enumerating Molecules: What are the Uses?; Chemical Information; Structure Elucidation; Combinatorial Library Design; Molecular Design with Inverse-QSAR; Conclusion and Future Directions; Acknowledgments; References 4. Variable Selection-Spoilt for Choice? |
| Record Nr. | UNINA-9910823942203321 |
| Hoboken, NJ, : Wiley-VCH, c2005 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 20 [[electronic resource] /] / edited by, Kenny B. Lipkowitz ... [et al.]
| Reviews in computational chemistry . Volume 20 [[electronic resource] /] / edited by, Kenny B. Lipkowitz ... [et al.] |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley-VCH, c2004 |
| Descrizione fisica | 1 online resource (485 p.) |
| Disciplina |
542.85
542/.8 |
| Altri autori (Persone) | LipkowitzKenny B |
| Collana | Reviews in Computational Chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Computer simulation |
| ISBN |
1-280-54213-6
9786610542130 0-471-67884-8 0-471-67885-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 20; Preface; Contents; Contributors; Contributors to Previous Volumes; 1. Valence Bond Theory, Its History, Fundamentals, and Applications: A Primer; Introduction; A Story of Valence Bond Theory, Its Rivalry with Molecular Orbital Theory, Its Demise, and Eventual Resurgence; Roots of VB Theory; Origins of MO Theory and the Roots of VB-MO Rivalry; The ""Dance"" of Two Theories: One Is Up, the Other Is Down; Are the Failures of VB Theory Real Ones?; Modern VB Theory: VB Theory Is Coming of Age; Basic VB Theory; Writing and Representing VB Wave Functions
The Relationship between MO and VB Wave FunctionsFormalism Using the Exact Hamiltonian; Qualitative VB Theory; Some Simple Formulas for Elementary Interactions; Insights of Qualitative VB Theory; Are the ""Failures"" of VB Theory Real?; Can VB Theory Bring New Insight into Chemical Bonding?; VB Diagrams for Chemical Reactivity; VBSCD: A General Model for Electronic Delocalization and Its Comparison with the Pseudo-Jahn-Teller Model; What Is the Driving Force, s or p, Responsible for the D(6h) Geometry of Benzene?; VBSCD: The Twin-State Concept and Its Link to Photochemical Reactivity The Spin Hamiltonian VB TheoryTheory; Applications; Ab Initio VB Methods; Orbital-Optimized Single-Configuration Methods; Orbital-Optimized Multiconfiguration VB Methods; Prospective; Appendix; A.1 Expansion of MO Determinants in Terms of AO Determinants; A.2 Guidelines for VB Mixing; A.3 Computing Mono-Determinantal VB Wave Functions with Standard Ab Initio Programs; Acknowledgments; References; 2. Modeling of Spin-Forbidden Reactions; Overview of Reactions Requiring Two States; Spin-Forbidden Reaction, Intersystem Crossing; Spin-Orbit Coupling as a Mechanism for Spin-Forbidden Reaction General ConsiderationsAtomic Spin-Orbit Coupling; Molecular Spin-Orbit Coupling; Crossing Probability; Fermi Golden Rule; Landau-Zener Semiclassical Approximation; Methodologies for Obtaining Spin-Orbit Matrix Elements; Electron Spin in Nonrelativistic Quantum Mechanics; Klein-Gordon Equation; Dirac Equation; Foldy-Wouthuysen Transformation; Breit-Pauli Hamiltonian; Z(eff) Method; Effective Core Potential-Based Method; Model Core Potential-Based Method; Douglas-Kroll Transformation; Potential Energy Surfaces; Minimum Energy Crossing-Point Location Available Programs for Modeling Spin-Forbidden ReactionsApplications to Spin-Forbidden Reactions; Diatomic Molecules; Polyatomic Molecules; Phenyl Cation; Norborene; Conjugated Polymers; CH((2)P) + N(2) -> HCN + N((4)S); Molecular Properties; Dynamical Aspects; Other Reactions; Biological Chemistry; Concluding Remarks; Acknowledgments; References; 3. Calculation of the Electronic Spectra of Large Molecules; Introduction; Types of Electronic Spectra; Types of Excited States; Theory; Excitation Energies; Transition Moments; Vibrational Structure; Quantum Chemical Methods; Case Studies Vertical Absorption Spectra |
| Record Nr. | UNINA-9910146062103321 |
| Hoboken, N.J., : Wiley-VCH, c2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 20 [[electronic resource] /] / edited by, Kenny B. Lipkowitz ... [et al.]
| Reviews in computational chemistry . Volume 20 [[electronic resource] /] / edited by, Kenny B. Lipkowitz ... [et al.] |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley-VCH, c2004 |
| Descrizione fisica | 1 online resource (485 p.) |
| Disciplina |
542.85
542/.8 |
| Altri autori (Persone) | LipkowitzKenny B |
| Collana | Reviews in Computational Chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Computer simulation |
| ISBN |
1-280-54213-6
9786610542130 0-471-67884-8 0-471-67885-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 20; Preface; Contents; Contributors; Contributors to Previous Volumes; 1. Valence Bond Theory, Its History, Fundamentals, and Applications: A Primer; Introduction; A Story of Valence Bond Theory, Its Rivalry with Molecular Orbital Theory, Its Demise, and Eventual Resurgence; Roots of VB Theory; Origins of MO Theory and the Roots of VB-MO Rivalry; The ""Dance"" of Two Theories: One Is Up, the Other Is Down; Are the Failures of VB Theory Real Ones?; Modern VB Theory: VB Theory Is Coming of Age; Basic VB Theory; Writing and Representing VB Wave Functions
The Relationship between MO and VB Wave FunctionsFormalism Using the Exact Hamiltonian; Qualitative VB Theory; Some Simple Formulas for Elementary Interactions; Insights of Qualitative VB Theory; Are the ""Failures"" of VB Theory Real?; Can VB Theory Bring New Insight into Chemical Bonding?; VB Diagrams for Chemical Reactivity; VBSCD: A General Model for Electronic Delocalization and Its Comparison with the Pseudo-Jahn-Teller Model; What Is the Driving Force, s or p, Responsible for the D(6h) Geometry of Benzene?; VBSCD: The Twin-State Concept and Its Link to Photochemical Reactivity The Spin Hamiltonian VB TheoryTheory; Applications; Ab Initio VB Methods; Orbital-Optimized Single-Configuration Methods; Orbital-Optimized Multiconfiguration VB Methods; Prospective; Appendix; A.1 Expansion of MO Determinants in Terms of AO Determinants; A.2 Guidelines for VB Mixing; A.3 Computing Mono-Determinantal VB Wave Functions with Standard Ab Initio Programs; Acknowledgments; References; 2. Modeling of Spin-Forbidden Reactions; Overview of Reactions Requiring Two States; Spin-Forbidden Reaction, Intersystem Crossing; Spin-Orbit Coupling as a Mechanism for Spin-Forbidden Reaction General ConsiderationsAtomic Spin-Orbit Coupling; Molecular Spin-Orbit Coupling; Crossing Probability; Fermi Golden Rule; Landau-Zener Semiclassical Approximation; Methodologies for Obtaining Spin-Orbit Matrix Elements; Electron Spin in Nonrelativistic Quantum Mechanics; Klein-Gordon Equation; Dirac Equation; Foldy-Wouthuysen Transformation; Breit-Pauli Hamiltonian; Z(eff) Method; Effective Core Potential-Based Method; Model Core Potential-Based Method; Douglas-Kroll Transformation; Potential Energy Surfaces; Minimum Energy Crossing-Point Location Available Programs for Modeling Spin-Forbidden ReactionsApplications to Spin-Forbidden Reactions; Diatomic Molecules; Polyatomic Molecules; Phenyl Cation; Norborene; Conjugated Polymers; CH((2)P) + N(2) -> HCN + N((4)S); Molecular Properties; Dynamical Aspects; Other Reactions; Biological Chemistry; Concluding Remarks; Acknowledgments; References; 3. Calculation of the Electronic Spectra of Large Molecules; Introduction; Types of Electronic Spectra; Types of Excited States; Theory; Excitation Energies; Transition Moments; Vibrational Structure; Quantum Chemical Methods; Case Studies Vertical Absorption Spectra |
| Record Nr. | UNINA-9910818437403321 |
| Hoboken, N.J., : Wiley-VCH, c2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 19 [[electronic resource] /] / edited by Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari
| Reviews in computational chemistry . Volume 19 [[electronic resource] /] / edited by Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | New York, : VCH/Wiley-VCH, 2003 |
| Descrizione fisica | 1 online resource (419 p.) |
| Disciplina |
542.85
542/.8 |
| Altri autori (Persone) |
LipkowitzKenny B
LarterRaima CundariThomas R |
| Collana | Reviews in computational chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-280-34388-5
9786610343881 0-470-35046-6 0-471-46664-6 0-471-46663-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 19; Contents; 1. Computational Techniques and Strategies for Monte Carlo Thermodynamic Calculations, with Applications to Nanoclusters; Introduction; Metropolis Monte Carlo; Random-Number Generation: A Few Notes; The Generalized Metropolis Monte Carlo Algorithm; Metropolis Monte Carlo: The ""Classic"" Algorithm; The Barker-Watts Algorithm for Molecular Rotations; Equilibration: Why Wait?; Error Estimation; Quasi-ergodicity: An Insidious Problem; Overcoming Quasi-ergodicity; Mag-Walking; Subspace Sampling; Jump-Between-Wells Method
Atom-Exchange MethodHistogram Methods; Umbrella Sampling; J-Walking, Parallel Tempering, and Related Methods; J-Walking; Parallel Tempering; Jumping to Tsallis Distributions; Applications to Microcanonical Simulations; Multicanonical Ensemble/Entropy Sampling; Conclusions; Acknowledgments; References; 2. Computing Hydrophobicity; Introduction; Simulation Methods; Statistical Mechanics and Thermodynamics; Particle Insertion Methods; Perturbation Methods; Thermodynamic Integration; Free Energy and Structure; Entropy and Energy; Heat Capacity; Hydrophobic Hydration; Structure Hydration Free EnergyHydration Entropy and Energy; Hydration Heat Capacity; Water Mimics; Hydrophobic Interactions; Free Energy of Association; Entropy and Energy of Association; Heat Capacity of Association; Pressure Dependence of Hydrophobic Interactions; Outlook; Acknowledgments; References; 3. Born-Oppenheimer Direct Dynamics Classical Trajectory Simulations; Introduction; Classical Trajectory Simulations; Traditional Approach: Analytic Potential Energy Surfaces; Direct Dynamics Simulations; Born-Oppenheimer Direct Dynamics; Semiempirical Electronic Structure Theory Ab Initio Electronic Structure TheoryQM+MM and QM/MM Methods; Integrating the Classical Equations of Motion; Cartesian Coordinates; Instantaneous Normal-Mode Coordinates; Trajectory Initial Conditions; Unimolecular Reactions; Bimolecular Reactions; Exciting the Transition State; Gas-Surface Collisions; Importance of Quantum Effects; Bimolecular Reactions; Intramolecular Dynamics and Unimolecular Reactions; Summary; Applications of Born-Oppenheimer Direct Dynamics; Cyclopropane Stereomutation; Cl(-) + CH(3)Cl Central-Barrier Dynamics; OH(-) + CH(3)F Exit-Channel Dynamics Protonated Glycine Surface-Induced DissociationConcluding Remarks; Acknowledgments; References; 4. The Poisson-Boltzmann Equation; Introduction; State of the Field; Overview of the Chapter; A Brief History; The Poisson-Boltzmann Equation; Analytical Solutions to the Poisson-Boltzmann Equation; Planar Geometry: The Membrane Model; Curved Surfaces: Cylinders and Spheres; Cylindrical Geometry: The Polymer Model; Spherical Geometry: The Micelle Model; Mixed-Geometry Studies; Numerical Solutions to the Poisson-Boltzmann Equation; One-Dimensional Geometries Finite-Difference/Finite-Element Algorithms |
| Record Nr. | UNINA-9910143221303321 |
| New York, : VCH/Wiley-VCH, 2003 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 19 [[electronic resource] /] / edited by Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari
| Reviews in computational chemistry . Volume 19 [[electronic resource] /] / edited by Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | New York, : VCH/Wiley-VCH, 2003 |
| Descrizione fisica | 1 online resource (419 p.) |
| Disciplina |
542.85
542/.8 |
| Altri autori (Persone) |
LipkowitzKenny B
LarterRaima CundariThomas R |
| Collana | Reviews in computational chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-280-34388-5
9786610343881 0-470-35046-6 0-471-46664-6 0-471-46663-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 19; Contents; 1. Computational Techniques and Strategies for Monte Carlo Thermodynamic Calculations, with Applications to Nanoclusters; Introduction; Metropolis Monte Carlo; Random-Number Generation: A Few Notes; The Generalized Metropolis Monte Carlo Algorithm; Metropolis Monte Carlo: The ""Classic"" Algorithm; The Barker-Watts Algorithm for Molecular Rotations; Equilibration: Why Wait?; Error Estimation; Quasi-ergodicity: An Insidious Problem; Overcoming Quasi-ergodicity; Mag-Walking; Subspace Sampling; Jump-Between-Wells Method
Atom-Exchange MethodHistogram Methods; Umbrella Sampling; J-Walking, Parallel Tempering, and Related Methods; J-Walking; Parallel Tempering; Jumping to Tsallis Distributions; Applications to Microcanonical Simulations; Multicanonical Ensemble/Entropy Sampling; Conclusions; Acknowledgments; References; 2. Computing Hydrophobicity; Introduction; Simulation Methods; Statistical Mechanics and Thermodynamics; Particle Insertion Methods; Perturbation Methods; Thermodynamic Integration; Free Energy and Structure; Entropy and Energy; Heat Capacity; Hydrophobic Hydration; Structure Hydration Free EnergyHydration Entropy and Energy; Hydration Heat Capacity; Water Mimics; Hydrophobic Interactions; Free Energy of Association; Entropy and Energy of Association; Heat Capacity of Association; Pressure Dependence of Hydrophobic Interactions; Outlook; Acknowledgments; References; 3. Born-Oppenheimer Direct Dynamics Classical Trajectory Simulations; Introduction; Classical Trajectory Simulations; Traditional Approach: Analytic Potential Energy Surfaces; Direct Dynamics Simulations; Born-Oppenheimer Direct Dynamics; Semiempirical Electronic Structure Theory Ab Initio Electronic Structure TheoryQM+MM and QM/MM Methods; Integrating the Classical Equations of Motion; Cartesian Coordinates; Instantaneous Normal-Mode Coordinates; Trajectory Initial Conditions; Unimolecular Reactions; Bimolecular Reactions; Exciting the Transition State; Gas-Surface Collisions; Importance of Quantum Effects; Bimolecular Reactions; Intramolecular Dynamics and Unimolecular Reactions; Summary; Applications of Born-Oppenheimer Direct Dynamics; Cyclopropane Stereomutation; Cl(-) + CH(3)Cl Central-Barrier Dynamics; OH(-) + CH(3)F Exit-Channel Dynamics Protonated Glycine Surface-Induced DissociationConcluding Remarks; Acknowledgments; References; 4. The Poisson-Boltzmann Equation; Introduction; State of the Field; Overview of the Chapter; A Brief History; The Poisson-Boltzmann Equation; Analytical Solutions to the Poisson-Boltzmann Equation; Planar Geometry: The Membrane Model; Curved Surfaces: Cylinders and Spheres; Cylindrical Geometry: The Polymer Model; Spherical Geometry: The Micelle Model; Mixed-Geometry Studies; Numerical Solutions to the Poisson-Boltzmann Equation; One-Dimensional Geometries Finite-Difference/Finite-Element Algorithms |
| Record Nr. | UNINA-9910822856603321 |
| New York, : VCH/Wiley-VCH, 2003 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
