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Reviews in computational chemistry . Volume 18 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd
| 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 | ||
| ||
Reviews in computational chemistry . Volume 18 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . Volume 18 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Edizione | [1st ed.] |
| 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-9910809443303321 |
| New York, N.Y., : Wile-VCH, c2002 | ||
| 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
| Reviews in computational chemistry . Volume 18 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Edizione | [1st ed.] |
| 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. | UNISA-996201053203316 |
| New York, N.Y., : Wile-VCH, c2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Reviews in computational chemistry . Volume 15 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . Volume 15 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 2000 |
| Descrizione fisica | 1 online resource (364 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 |
1-282-30828-9
9786612308284 0-470-12592-6 0-470-12619-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 15; Contents; Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry; Introduction; Scope; Historical Overview; Outline; The Kohn-Sham Molecular Orbital Model; MO-Theoretical Analysis of Chemical Bonding: Beyond a Qualitative MO Theory; Introduction; Electrostatic Interaction and Steric Repulsion; Attractive Orbital Interactions; Interplay of Steric Repulsion and Orbital Interaction; The Electron Pair Bond and Pauli Repulsion; Introduction; The Potential Energy Surfaces of CN and CP Dimers
Bonding in CN and CP Dimers: Qualitative ConsiderationsBonding in CN and CP Dimers: Quantitative Analysis; Summary; The Three-Electron Bond and One-Electron Bonding; Introduction; The Fragment Approach to the Three-Electron Bond; Summary; The Role of Steric Repulsion in Bonding Models; Introduction; Structure and Inversion Barrier in AH.3 Radicals; Interhydrogen Steric Repulsion Versus A-H Electronic Interaction in AH; 3 Radicals; Summary; Strongly Polar Electron Pair Bonding; Introduction; The Polar C-Li Electron Pair Bond in Monomeric CH3Li The Polar C-Li Electron Pair Bond in Tetrameric CH3LiAnalysis of the Charge Distributions in CH3Li Oligomers; Summary; Conclusions and Outlook; Acknowledgments; References; A Computational Strategy for Organic Photochemistry; Introduction; Modeling Photochemical Reactions; Aims and Objectives; Characterization of Conical Intersections; "Noncrossing Rule" and Conical Intersections; Conical Intersection Structure; An Example: The S,/So Conical Intersection of Benzene; Practical Computation of Photochemical Reaction Paths Quantum Chemical Methods and Software for Excited State Energy and Gradient ComputationsConical Intersection Optimization; Locating Decay Paths from a Conical Intersection; Semiclassical Trajectories; Mechanistic Organic Photochemistry: Some Case Studies; Three-Electron Conical Intersections of Conjugated Hydrocarbons; Conical Intersections of n--7t"" Excited States; The S1/S0 Conical Intersection of Protonated Schiff Bases; Competitive Ground State Relaxation Paths from Conical Intersection; Competitive Excited State Photoisomerization Paths; Conclusions; Acknowledgments; References Theoretical Methods for Computing Enthalpies of Formation of Gaseous CompoundsIntroduction; Enthalpies of Formation; Overview of Theoretical Methods; Test Sets for Assessments of Predictive Methods; Quantum Chemical Methods; Ab Initio Molecular Orbital Methods; Extrapolation Methods; Density Functional Methods; Semiempirical Molecular Orbital Methods; Illustrative Examles of Quantum Chemical Methods; Empirical Methods; Bond Energy Approach; Benson's Method; Correcting from the Condensed Phase to the Gas Phase; Concluding Remarks; Acknowledgments; References The Development of Computational Chemistry in Canada |
| Record Nr. | UNINA-9910144320303321 |
| New York, : Wiley-VCH, 2000 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 16 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . Volume 16 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 2000 |
| Descrizione fisica | 1 online resource (370 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 |
1-282-30831-9
9786612308314 0-470-12593-4 0-470-12621-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 16; Contents; Computer-Aided Molecular Diversity Analysis and Combinatorial Library Design; Introduction; Molecular Recognition: Similarity and Diversity; Describing Diversity Space; Types of Descriptor; Choosing Appropriate Descriptors; Validation of Descriptors; Applications; Diversity Analysis; Combinatorial Library Design; Diversity Is Not the Be-All and End-All!; Current Issues and Future Directions; Diversity Descriptors; Library Design; Speed Requirement; "Quick and Dirty" QSAR; Integration with Other Modeling Tools; Persuading the Customers
ConclusionsAcknowledgments; References; Artificial Neural Networks and Their Use in Chemistry; Introduction; Overview and Goals; What Are Artificial Neural Networks?; Analogy with the Brain; Artificial Neural Networks; Summary of Neural Network Operation; Brief History of Neural Networks; What Can Neural Networks Be Used for and When Should You Use Them?; Classification; Modeling; Mapping and Associations; General Comments on ANNs, Statistics, and Artificial Intelligence; Processing Elements; Summation Functions; Transfer Functions; Output Functions; Error Functions; Learning Rules Collections of Processing ElementsDifferent Types of Artificial Neural Network; Adaptive Resonance Theory (ART) Networks; Backpropagation (BP) and Related Networks; Biassociative Memory (BAM) Networks; Counterpropagation Networks; Generalized Regression Networks (GRN); Hopfield Networks; Kohonen Self-organizing Map (SOM) Networks; Perceptron Networks; Radial Basis Function (RBF) Networks; Recirculation Networks; Miscellaneous Networks; Practical Considerations in Solving Problems with Neural Networks; What Type of Network?; Data Preprocessing Variable Selection, Reduction, and OrthogonalizationTraining and Testing Sets; Training the Network; Learning Versus Generalization; Performance Metrics; Classification Problems; Nonclassification, Supervised Learning Problems; Miscellaneous Remarks; Analysis of Neural Networks; Concluding Remarks; Appendix: Neural Network Software; References; Use of Force Fields in Materials Modeling; Introduction; The Force Field Approach to Describing Structures of Materials; What Are Force Fields?; Ion Pair and Shell Model Potentials; Molecular Mechanics Force Fields Comparison of Ion Pair and Molecular Mechanics Force FieldsForce Field Parameterization; Ab Initio Based Force Fields; Empirical Force Fields; Transferability; Rule-Based Force Fields; Application of Force Fields in Materials Science; Metal Oxides and Ceramics; Superconductors; Zeolites and Related Microporous Materials; Glasses; Polymers; Conclusions; Acknowledgments; References; Free Energy Calculations: Use and Limitations in Predicting Ligand Binding Affinities; Introduction; Theory; Methodology Overview; Computational Details; Molecular Mechanics Force Fields Treatment of Long-Range Forces |
| Record Nr. | UNINA-9910144317103321 |
| New York, : Wiley-VCH, 2000 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . 14 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . 14 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 2000 |
| Descrizione fisica | 1 online resource (553 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 |
1-282-30821-1
9786612308215 0-470-12591-8 0-470-12618-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 14; Contents; The Pluses and Minuses of Mapping Atomic Charges to Electrostatic Potentials; Introduction; Where Are the Electrons?; Finding an Atom-Based Index; Why Choose the Molecular Electrostatic Potential?; Fitting the Charges; Larger Molecules Provide Challenges; Wobbly Charges: The Problem of "Conformational Instability"; A Sampling of Point Distribution Schemes; Variation with Conformation: How Much Is Too Much?; Getting to the Root of the Problem; A Closer Look at the Linear Least Squares Problem
Linear Least-Squares Fit to the Molecular Electrostatic PotentialConclusions and Recommendations; References; An Introduction to Coupled Cluster Theory for Computational Chemists; Introduction; Fundamental Concepts; Cluster Expansion of the Wavefunction; Cluster Functions and the Exponential Ansatz; Wavefunction Separability and Size Consistency of the Energy; Formal Coupled Cluster Theory; Truncation of the Exponential Ansatz; The Hausdorff Expansion; A Variational Coupled Cluster Theory?; An Eigenvalue Approach to Coupled Cluster Theory; Derivation of the Coupled Cluster Equations Normal-Ordered Second-Quantized OperatorsWick's Theorem for the Evaluation of Matrix Elements; The Fermi Vacuum and the Particle-Hole Formalism; The Normal-Ordered Electronic Hamiltonian; Simplification of the Coupled Cluster Hamiltonian; The CCSD Energy Equation; The CCSD Amplitude Equations; An Introduction to Coupled Cluster Diagrams; Diagrammatic Representation of the CCSD Energy Equation; Diagrammatic Representation of the CCSD Amplitude Equations; Size Extensivity of the Coupled Cluster Energy; Connection to Many-Body Perturbation Theory Perturbational Decomposition of the Cluster OperatorsPerturbation Theory Energies from the Coupled Cluster Hamiltonian; The (T) Correction; Computer Implementation of Coupled Cluster Theory; Factorization of the Coupled Cluster Equations; Matrix-Based Storage of Integrals and Amplitudes; Spatial Symmetry Simplifications; Spin Factorization of the Coupled Cluster Equations; Atomic-Orbital-Basis Algorithms; Current Research and Future Directions; Coupled Cluster Theory for Open-Shell Molecules; Spin-Restricted Triple-Excitation Corrections; Brueckner Orbitals in Coupled Cluster Theory Future Research ProspectsAcknowledgments; References; Introduction to Zeolite Modeling; Introduction; Approaches to Zeolite Modeling; Computational Approaches; Scope of Zeolite Modeling; Models; Quantum Mechanical Models; Potential Models for Framework Modeling; Hybrid Models; Methods; Structure and Periodicity; Summation of Long-Range Interactions; Energy Minimization; Method of Molecular Dynamics; Monte Carlo Methods; Car-Parrinello Approach; Some Selected Applications; Framework Dynamics; Zeolite/Template Interactions: Tetrabutylammonium and Tetrapropylammonium in MEL and MFI Structures Isomorphic Substitution |
| Record Nr. | UNINA-9910143985203321 |
| New York, : Wiley-VCH, 2000 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . 14 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . 14 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 2000 |
| Descrizione fisica | 1 online resource (553 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 |
1-282-30821-1
9786612308215 0-470-12591-8 0-470-12618-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 14; Contents; The Pluses and Minuses of Mapping Atomic Charges to Electrostatic Potentials; Introduction; Where Are the Electrons?; Finding an Atom-Based Index; Why Choose the Molecular Electrostatic Potential?; Fitting the Charges; Larger Molecules Provide Challenges; Wobbly Charges: The Problem of "Conformational Instability"; A Sampling of Point Distribution Schemes; Variation with Conformation: How Much Is Too Much?; Getting to the Root of the Problem; A Closer Look at the Linear Least Squares Problem
Linear Least-Squares Fit to the Molecular Electrostatic PotentialConclusions and Recommendations; References; An Introduction to Coupled Cluster Theory for Computational Chemists; Introduction; Fundamental Concepts; Cluster Expansion of the Wavefunction; Cluster Functions and the Exponential Ansatz; Wavefunction Separability and Size Consistency of the Energy; Formal Coupled Cluster Theory; Truncation of the Exponential Ansatz; The Hausdorff Expansion; A Variational Coupled Cluster Theory?; An Eigenvalue Approach to Coupled Cluster Theory; Derivation of the Coupled Cluster Equations Normal-Ordered Second-Quantized OperatorsWick's Theorem for the Evaluation of Matrix Elements; The Fermi Vacuum and the Particle-Hole Formalism; The Normal-Ordered Electronic Hamiltonian; Simplification of the Coupled Cluster Hamiltonian; The CCSD Energy Equation; The CCSD Amplitude Equations; An Introduction to Coupled Cluster Diagrams; Diagrammatic Representation of the CCSD Energy Equation; Diagrammatic Representation of the CCSD Amplitude Equations; Size Extensivity of the Coupled Cluster Energy; Connection to Many-Body Perturbation Theory Perturbational Decomposition of the Cluster OperatorsPerturbation Theory Energies from the Coupled Cluster Hamiltonian; The (T) Correction; Computer Implementation of Coupled Cluster Theory; Factorization of the Coupled Cluster Equations; Matrix-Based Storage of Integrals and Amplitudes; Spatial Symmetry Simplifications; Spin Factorization of the Coupled Cluster Equations; Atomic-Orbital-Basis Algorithms; Current Research and Future Directions; Coupled Cluster Theory for Open-Shell Molecules; Spin-Restricted Triple-Excitation Corrections; Brueckner Orbitals in Coupled Cluster Theory Future Research ProspectsAcknowledgments; References; Introduction to Zeolite Modeling; Introduction; Approaches to Zeolite Modeling; Computational Approaches; Scope of Zeolite Modeling; Models; Quantum Mechanical Models; Potential Models for Framework Modeling; Hybrid Models; Methods; Structure and Periodicity; Summation of Long-Range Interactions; Energy Minimization; Method of Molecular Dynamics; Monte Carlo Methods; Car-Parrinello Approach; Some Selected Applications; Framework Dynamics; Zeolite/Template Interactions: Tetrabutylammonium and Tetrapropylammonium in MEL and MFI Structures Isomorphic Substitution |
| Record Nr. | UNINA-9910811947303321 |
| New York, : Wiley-VCH, 2000 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 16 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . Volume 16 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 2000 |
| Descrizione fisica | 1 online resource (370 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 |
1-282-30831-9
9786612308314 0-470-12593-4 0-470-12621-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 16; Contents; Computer-Aided Molecular Diversity Analysis and Combinatorial Library Design; Introduction; Molecular Recognition: Similarity and Diversity; Describing Diversity Space; Types of Descriptor; Choosing Appropriate Descriptors; Validation of Descriptors; Applications; Diversity Analysis; Combinatorial Library Design; Diversity Is Not the Be-All and End-All!; Current Issues and Future Directions; Diversity Descriptors; Library Design; Speed Requirement; "Quick and Dirty" QSAR; Integration with Other Modeling Tools; Persuading the Customers
ConclusionsAcknowledgments; References; Artificial Neural Networks and Their Use in Chemistry; Introduction; Overview and Goals; What Are Artificial Neural Networks?; Analogy with the Brain; Artificial Neural Networks; Summary of Neural Network Operation; Brief History of Neural Networks; What Can Neural Networks Be Used for and When Should You Use Them?; Classification; Modeling; Mapping and Associations; General Comments on ANNs, Statistics, and Artificial Intelligence; Processing Elements; Summation Functions; Transfer Functions; Output Functions; Error Functions; Learning Rules Collections of Processing ElementsDifferent Types of Artificial Neural Network; Adaptive Resonance Theory (ART) Networks; Backpropagation (BP) and Related Networks; Biassociative Memory (BAM) Networks; Counterpropagation Networks; Generalized Regression Networks (GRN); Hopfield Networks; Kohonen Self-organizing Map (SOM) Networks; Perceptron Networks; Radial Basis Function (RBF) Networks; Recirculation Networks; Miscellaneous Networks; Practical Considerations in Solving Problems with Neural Networks; What Type of Network?; Data Preprocessing Variable Selection, Reduction, and OrthogonalizationTraining and Testing Sets; Training the Network; Learning Versus Generalization; Performance Metrics; Classification Problems; Nonclassification, Supervised Learning Problems; Miscellaneous Remarks; Analysis of Neural Networks; Concluding Remarks; Appendix: Neural Network Software; References; Use of Force Fields in Materials Modeling; Introduction; The Force Field Approach to Describing Structures of Materials; What Are Force Fields?; Ion Pair and Shell Model Potentials; Molecular Mechanics Force Fields Comparison of Ion Pair and Molecular Mechanics Force FieldsForce Field Parameterization; Ab Initio Based Force Fields; Empirical Force Fields; Transferability; Rule-Based Force Fields; Application of Force Fields in Materials Science; Metal Oxides and Ceramics; Superconductors; Zeolites and Related Microporous Materials; Glasses; Polymers; Conclusions; Acknowledgments; References; Free Energy Calculations: Use and Limitations in Predicting Ligand Binding Affinities; Introduction; Theory; Methodology Overview; Computational Details; Molecular Mechanics Force Fields Treatment of Long-Range Forces |
| Record Nr. | UNINA-9910818378103321 |
| New York, : Wiley-VCH, 2000 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 15 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . Volume 15 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 2000 |
| Descrizione fisica | 1 online resource (364 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 |
1-282-30828-9
9786612308284 0-470-12592-6 0-470-12619-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 15; Contents; Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry; Introduction; Scope; Historical Overview; Outline; The Kohn-Sham Molecular Orbital Model; MO-Theoretical Analysis of Chemical Bonding: Beyond a Qualitative MO Theory; Introduction; Electrostatic Interaction and Steric Repulsion; Attractive Orbital Interactions; Interplay of Steric Repulsion and Orbital Interaction; The Electron Pair Bond and Pauli Repulsion; Introduction; The Potential Energy Surfaces of CN and CP Dimers
Bonding in CN and CP Dimers: Qualitative ConsiderationsBonding in CN and CP Dimers: Quantitative Analysis; Summary; The Three-Electron Bond and One-Electron Bonding; Introduction; The Fragment Approach to the Three-Electron Bond; Summary; The Role of Steric Repulsion in Bonding Models; Introduction; Structure and Inversion Barrier in AH.3 Radicals; Interhydrogen Steric Repulsion Versus A-H Electronic Interaction in AH; 3 Radicals; Summary; Strongly Polar Electron Pair Bonding; Introduction; The Polar C-Li Electron Pair Bond in Monomeric CH3Li The Polar C-Li Electron Pair Bond in Tetrameric CH3LiAnalysis of the Charge Distributions in CH3Li Oligomers; Summary; Conclusions and Outlook; Acknowledgments; References; A Computational Strategy for Organic Photochemistry; Introduction; Modeling Photochemical Reactions; Aims and Objectives; Characterization of Conical Intersections; "Noncrossing Rule" and Conical Intersections; Conical Intersection Structure; An Example: The S,/So Conical Intersection of Benzene; Practical Computation of Photochemical Reaction Paths Quantum Chemical Methods and Software for Excited State Energy and Gradient ComputationsConical Intersection Optimization; Locating Decay Paths from a Conical Intersection; Semiclassical Trajectories; Mechanistic Organic Photochemistry: Some Case Studies; Three-Electron Conical Intersections of Conjugated Hydrocarbons; Conical Intersections of n--7t"" Excited States; The S1/S0 Conical Intersection of Protonated Schiff Bases; Competitive Ground State Relaxation Paths from Conical Intersection; Competitive Excited State Photoisomerization Paths; Conclusions; Acknowledgments; References Theoretical Methods for Computing Enthalpies of Formation of Gaseous CompoundsIntroduction; Enthalpies of Formation; Overview of Theoretical Methods; Test Sets for Assessments of Predictive Methods; Quantum Chemical Methods; Ab Initio Molecular Orbital Methods; Extrapolation Methods; Density Functional Methods; Semiempirical Molecular Orbital Methods; Illustrative Examles of Quantum Chemical Methods; Empirical Methods; Bond Energy Approach; Benson's Method; Correcting from the Condensed Phase to the Gas Phase; Concluding Remarks; Acknowledgments; References The Development of Computational Chemistry in Canada |
| Record Nr. | UNINA-9910829107103321 |
| New York, : Wiley-VCH, 2000 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 13 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . Volume 13 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 1999 |
| Descrizione fisica | 1 online resource (463 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 |
1-282-30838-6
9786612308383 0-470-12590-X 0-470-12617-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 13; Contents; Calculations on Open-Shell Molecules: A Beginner's Guide; Introduction; Some Background: Closed-Shell Systems; Hartree-Fock Calculations for Open-Shell Systems: Navigating Between Scylla and Charybdis; UHF: The Scylla of Spin Contamination; ROHF: The Charybdis of Symmetry Breaking; CASSCF: A Panacea?; Post-SCF Methods: How to Avoid Building Castles on Sand; Variational Methods (CI); Many-Body Perturbation Theory (MBPT); Coupled-Cluster (CC) Methods; Density Functional Methods: An Affordable Alternative
Problems Associated with Close-Lying Electronic StatesWatch Your Wavefunction!; Never Take Symmetry for Granted in Open-Shell Molecules!; Diradicals: More Configurations and More Problems; Twisted Ethylene (TE); Square Cyclobutadiene (CB); Trimethylenemethane (TMM); Calculated Singlet-Triplet Gaps in Square Cyclobutadiene and Trimethylenemethane; Lessons to Be Learned from the Calculations; More Examples; Geometries; Thermodynamics; Kinetics; Vibrational Spectra; Excited States; Electron Spin Resonance Spectra; Conclusions; Epilogue; Acknowledgments; Glossary; References Basis Set Superposition Errors: Theory and PracticeIntroduction; Origin and Magnitude of BSSE; Magnitude of Error; Attempts at an Exact Theory; Counterpoise Correction Method; Energy Decomposition; Evaluation of Polarization and Charge Transfer Terms; Increased Functional Space; Localized Orbital Approach; Many-Body Perturbation Theory Versus Symmetry-Adapted Perturbation Theory; Secondary Corrections; Bond Functions; Basis Set Recommendations; Case Studies; Geometries; Dipole Moments; Interaction Energies; BSSE Corrected Interaction Energies; Many-Body Counterpoise Correction; Summary AppendixSample Input Deck for Counterpoise Corrections Using Gaussian 92 or 94; Sample Input Deck for Counterpoise Corrections Using GAMESS; References; Quantum Monte Carlo: Atoms, Molecules, Clusters, Liquids, and Solids; Introduction; History and Overview; Variational Quantum Monte Carlo; Diffusion Quantum Monte Carlo; Green's Function Quantum Monte Carlo; Node Structure; Importance Sampling; Trial Wavefunctions; Fixed-Node Calculations; Released-Node Calculations; Exact Cancellation Method; Difference Schemes; Excited States; Use of Pseudopotentials; A Sampling of Applications Potential Energy Surface for the Reaction H + H2 -- H2 + HBinding Energies for Silicon Hydrides; CuH Spectroscopic Constants; Clusters of Argon and HF: Energies, Structures, and Vibrational Frequency Shifts; Metallic Lithium; Homogeneous Electron Gas; Hydrocarbon Energetics; Vibrational States of Formaldehyde; Approaching Liquid Water; Reaction Path Zero-Point Energy; Transition State for Cyclooctatetraene Bond Shifting; Conclusions; Acknowledgments; References; Molecular Models of Water: Derivation and Description; Introduction; Properties of Neat Water Systems; Experimental Results Results from Quantum Chemistry |
| Record Nr. | UNINA-9910143985503321 |
| New York, : Wiley-VCH, 1999 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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