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Reviews in computational chemistry . 6 / / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . 6 / / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 1995 |
| Descrizione fisica | 1 online resource (502 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 |
1-282-30820-3
9786612308208 0-470-12583-7 0-470-12610-8 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry 6; Contents; Continuum Solvation Models: Classical and Quantum Mechanical Implementations; Introduction; Aqueous Solvation Components; Aqueous Solvation Modeling; Thermodynamics of Solvation; Continuum Solvation Models: Theory and Applicability; Classical Models; Quantum Mechanical Models; Comparison of Continuum Models; Survey of Selected SMx Results; Organic Chemistry; Biochemistry; Future Directions and Concluding Remarks; Acknowledgments; References; Molecular Mechanics Force Fields for Modeling Inorganic and Organometallic Compounds; Introduction
Molecular Mechanics Force Fields and Inorganic ProblemsReviews; What Makes Inorganic Problems Different?; The Valence Force Field and Organic Molecular Mechanics Computations; Problems in Extending Molecular Mechanics Methods to Inorganic Systems; Alternatives to the Standard Molecular Mechanics Force Fields; Applications of Molecular Mechanics to Transition Metal Complexes; Macrocyclic Ligands; Open-Chain Ligands; Ligand Steric Effects; Organometallic Complexes; Catalysis; Transition Metal Clusters; Main Group Molecular Mechanics; Small Molecules; Large Systems; Summary; References Computational Methods for Modeling Polymers: An IntroductionGoing From Small Molecules to Large Ones; Overview of the Literature; The Scope of Quantum Mechanical Calculations for Polymers; Molecular Mechanics and Atomistic Simulations; General Principles of Molecular Dynamics; General Principles of the Monte Carlo Method; Not All Macromolecules are Alike: What Works for Proteins May Not Work for Synthetic Polymers; Single Chain Studies; Simple Polymer Chain Models; The Venerable Rotational Isomeric State Model; Dynamic Rotational Isomeric State (DRIS) Model Monte Carlo Simulations of Single ChainsApplications of Molecular Dynamics Studies of Single Chains; Modeling Amorphous Polymers in the Bulk; Applications Based on Molecular Dynamics Methods; Applications Based on Monte Carlo Methods; Polymer Reference Site Interaction Model (PRISM); Concluding Remarks; Acknowledgments; References; High Performance Computing in Computational Chemistry: Methods and Machines; Introduction; Background Concepts and Nomenclature; Nonuniform Memory Access (NUMA); Granularity of Tasks; Load Balance; Amdahl's Law; Application Performance Modeling Programming Models and ToolsParallel Programming Languages and Environments; High Performance FORTRAN; Message Passing; Ada; Occam; Linda; Strand and PCN; Requisite Computer Science Efforts; Parallel Linear Algebra; Performance Analysis; Large-Scale Software and Message Passing; Partial Review of Chemistry Applications Development; General Overview; The LCAP Project; Molecular Electronic Structure; Survey of Parallel Electronic Structure Developments; Molecular Dynamics; Reactive Scattering and Quantum Dynamics; Conclusions; Concept Glossary; Appendix; MPP Systems; MPP Hardware and Software MasPar, MP-1 and MP-2 (DECmpp 12000) |
| Record Nr. | UNINA-9910841383503321 |
| New York, : Wiley-VCH, 1995 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . V / / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . V / / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 1994 |
| Descrizione fisica | 1 online resource (482 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 |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-282-30818-1
9786612308185 0-470-12582-9 0-470-12609-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry V; Contents; The Development of Computational Chemistry in the United States; Introduction; Beginnings; Stored Program Digital Computers; The Introduction of Computers to Chemistry; The Development of Model-Based Computationally Intensive Methods; Expansion and Extension; Number Crunching; Artificial Intelligence; Questions of Patronage; The Quantum Chemistry Program Exchange; Government Funding of Chemistry; The Westheimer Report; A Bid for Big Science; Computational Support for Theoretical Chemistry
Efforts to Create a National Center for Computation in ChemistryThe National Resource for Computation in Chemistry; Epilogue; Acknowledgments; References; Applications of Post-Hartree-Fock Methods: A Tutorial; Introduction; Independent Particle Model; Correlation Problem; Methods for Electron Correlation; Methods; Numerical Results for Potential Energy Curves; Basis Sets; Molecular Geometries; Vibrational Spectra; Photoelectron Spectra; Ionization Potentials; Electron Afinities; Electronic Spectra; Molecular Properties; First-Order Properties; Second-Order Properties Nuclear Magnetic ResonanceAcknowlegments; Appendix on Quadratic Configuration Interaction (QCl); References; Population Analysis and Electron Densities from Quantum Mechanics; Introduction: Defining the Grail; Computational Approaches: Pathways to the Grail; Orbital-Based Methods; Spatially Based Methods; Alternative Methods; Examples, Comparisons, Benefits, and Faults: Where Is the Grail?; Basis Set Dependence; Effect of Electron Correlation on Populations; Comparisons of Population Analysis of Small Organic Compounds; Organolithium Compounds Resonance in hides , Carboxylic Acids, and Related CompoundsSuggestions for the User: Avoiding Traps Along the Path; Conclusion: Is the Pursuit of the Grail Doomed?; References; Biological Applications of Electrostatic Calculations and Brownian Dynamics Simulations; Introduction; Electrostatics; Theory of Poisson-Boltzmann (PB) Methods; Short-Range Electrostatic Interactions; Brownian Dynamics Simulations; Theory; Examples; Conclusion; Acknowledgments; References; Computer Simulation of Lipid Systems; Introduction; Polymorphism in Lipid-Water Systems; Modeling Strategies Monte Carlo Importance Sampling38Molecular Dynamics41; Brownian Dynamics and Stochastic Boundary Molecular Dynamics; Interaction Potentials; Parameterization; Modeling of Lipid-Water Systems; Lipid Aggregation Studies; Dynamic Simulations with Atom-Atom Potentials; Bilayer Simulations; Membrane Transport; Nonlamellar Phases; Long-Time Dynamics of Bilayers; Lipid-Cholesterol Interactions; Conclusions and Future Prospects; Acknowledgment; References; Distance Geometry in Molecular Modeling; Introduction; Overview of Distance Geometry as a General Model Builder Where Do Distance Constraints Come from? |
| Record Nr. | UNINA-9910143987903321 |
| New York, : Wiley-VCH, 1994 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . V / / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . V / / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 1994 |
| Descrizione fisica | 1 online resource (482 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 |
1-282-30818-1
9786612308185 0-470-12582-9 0-470-12609-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry V; Contents; The Development of Computational Chemistry in the United States; Introduction; Beginnings; Stored Program Digital Computers; The Introduction of Computers to Chemistry; The Development of Model-Based Computationally Intensive Methods; Expansion and Extension; Number Crunching; Artificial Intelligence; Questions of Patronage; The Quantum Chemistry Program Exchange; Government Funding of Chemistry; The Westheimer Report; A Bid for Big Science; Computational Support for Theoretical Chemistry
Efforts to Create a National Center for Computation in ChemistryThe National Resource for Computation in Chemistry; Epilogue; Acknowledgments; References; Applications of Post-Hartree-Fock Methods: A Tutorial; Introduction; Independent Particle Model; Correlation Problem; Methods for Electron Correlation; Methods; Numerical Results for Potential Energy Curves; Basis Sets; Molecular Geometries; Vibrational Spectra; Photoelectron Spectra; Ionization Potentials; Electron Afinities; Electronic Spectra; Molecular Properties; First-Order Properties; Second-Order Properties Nuclear Magnetic ResonanceAcknowlegments; Appendix on Quadratic Configuration Interaction (QCl); References; Population Analysis and Electron Densities from Quantum Mechanics; Introduction: Defining the Grail; Computational Approaches: Pathways to the Grail; Orbital-Based Methods; Spatially Based Methods; Alternative Methods; Examples, Comparisons, Benefits, and Faults: Where Is the Grail?; Basis Set Dependence; Effect of Electron Correlation on Populations; Comparisons of Population Analysis of Small Organic Compounds; Organolithium Compounds Resonance in hides , Carboxylic Acids, and Related CompoundsSuggestions for the User: Avoiding Traps Along the Path; Conclusion: Is the Pursuit of the Grail Doomed?; References; Biological Applications of Electrostatic Calculations and Brownian Dynamics Simulations; Introduction; Electrostatics; Theory of Poisson-Boltzmann (PB) Methods; Short-Range Electrostatic Interactions; Brownian Dynamics Simulations; Theory; Examples; Conclusion; Acknowledgments; References; Computer Simulation of Lipid Systems; Introduction; Polymorphism in Lipid-Water Systems; Modeling Strategies Monte Carlo Importance Sampling38Molecular Dynamics41; Brownian Dynamics and Stochastic Boundary Molecular Dynamics; Interaction Potentials; Parameterization; Modeling of Lipid-Water Systems; Lipid Aggregation Studies; Dynamic Simulations with Atom-Atom Potentials; Bilayer Simulations; Membrane Transport; Nonlamellar Phases; Long-Time Dynamics of Bilayers; Lipid-Cholesterol Interactions; Conclusions and Future Prospects; Acknowledgment; References; Distance Geometry in Molecular Modeling; Introduction; Overview of Distance Geometry as a General Model Builder Where Do Distance Constraints Come from? |
| Record Nr. | UNINA-9910830966603321 |
| New York, : Wiley-VCH, 1994 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . V / / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . V / / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, 1994 |
| Descrizione fisica | 1 online resource (482 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 |
1-282-30818-1
9786612308185 0-470-12582-9 0-470-12609-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry V; Contents; The Development of Computational Chemistry in the United States; Introduction; Beginnings; Stored Program Digital Computers; The Introduction of Computers to Chemistry; The Development of Model-Based Computationally Intensive Methods; Expansion and Extension; Number Crunching; Artificial Intelligence; Questions of Patronage; The Quantum Chemistry Program Exchange; Government Funding of Chemistry; The Westheimer Report; A Bid for Big Science; Computational Support for Theoretical Chemistry
Efforts to Create a National Center for Computation in ChemistryThe National Resource for Computation in Chemistry; Epilogue; Acknowledgments; References; Applications of Post-Hartree-Fock Methods: A Tutorial; Introduction; Independent Particle Model; Correlation Problem; Methods for Electron Correlation; Methods; Numerical Results for Potential Energy Curves; Basis Sets; Molecular Geometries; Vibrational Spectra; Photoelectron Spectra; Ionization Potentials; Electron Afinities; Electronic Spectra; Molecular Properties; First-Order Properties; Second-Order Properties Nuclear Magnetic ResonanceAcknowlegments; Appendix on Quadratic Configuration Interaction (QCl); References; Population Analysis and Electron Densities from Quantum Mechanics; Introduction: Defining the Grail; Computational Approaches: Pathways to the Grail; Orbital-Based Methods; Spatially Based Methods; Alternative Methods; Examples, Comparisons, Benefits, and Faults: Where Is the Grail?; Basis Set Dependence; Effect of Electron Correlation on Populations; Comparisons of Population Analysis of Small Organic Compounds; Organolithium Compounds Resonance in hides , Carboxylic Acids, and Related CompoundsSuggestions for the User: Avoiding Traps Along the Path; Conclusion: Is the Pursuit of the Grail Doomed?; References; Biological Applications of Electrostatic Calculations and Brownian Dynamics Simulations; Introduction; Electrostatics; Theory of Poisson-Boltzmann (PB) Methods; Short-Range Electrostatic Interactions; Brownian Dynamics Simulations; Theory; Examples; Conclusion; Acknowledgments; References; Computer Simulation of Lipid Systems; Introduction; Polymorphism in Lipid-Water Systems; Modeling Strategies Monte Carlo Importance Sampling38Molecular Dynamics41; Brownian Dynamics and Stochastic Boundary Molecular Dynamics; Interaction Potentials; Parameterization; Modeling of Lipid-Water Systems; Lipid Aggregation Studies; Dynamic Simulations with Atom-Atom Potentials; Bilayer Simulations; Membrane Transport; Nonlamellar Phases; Long-Time Dynamics of Bilayers; Lipid-Cholesterol Interactions; Conclusions and Future Prospects; Acknowledgment; References; Distance Geometry in Molecular Modeling; Introduction; Overview of Distance Geometry as a General Model Builder Where Do Distance Constraints Come from? |
| Record Nr. | UNINA-9910841396103321 |
| New York, : Wiley-VCH, 1994 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . IV / / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . IV / / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, c1993 |
| Descrizione fisica | 1 online resource (302 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 |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-282-30830-0
9786612308307 0-470-12581-0 0-470-12608-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in computational Chemistrv IV; Contents; Ab Initio Calculations on Large Molecules: Methodology and Applications; Introduction; Historical Overview; Software for Large-Scale ab Inirio Calculations; Time and Hardware Requirements of Large-Scale ab Initio Calculations; Methodology; Computation of Two-Electron Repulsion Integrals; Screening and Approximate Evaluation of Two-Electron Repulsion Integrals; Symmetry Blocking and Assembly of the Fock Matrix; Post-SCF Calculations; Selected Applications; Inorganic Molecules; Large Carbon Clusters and Related Species; Organic Molecules
Extended SystemsConclusions; Acknowledgments; References; Computing Reaction Pathways on Molecular Potential Energy Surfaces; Introduction; Potential Energy Surfaces; Locating Minima and Saddle Point on the PES; Computer Programs for Calculating Stationary Points; Defining Geometry; Locating a Saddle Point; Optimization Methods; Examples; Calculating Minimum Energy Paths (MEPS); Mass-Weighted Cartesian Coordinates; The Minimum Energy Path; The Reaction Path Hamiltonian and Variational Transition State Theory; Acknowledgment; References Computational Molecular Dynamics of Chemical Reactions in SolutionIntroduction; Techniques for Simulating Reaction Dynamics in Solution; Potential Energy Surfaces and Intermolecular Forces; Periodic Boundary Conditions; Initial Conditions; Integrators; Data Analysis; Thermally Activated Reactions; Simulation of Chemical Reactions with Low Barriers; Simulation of Chemical Reactions with High Barriers; Molecular Dynamics Simulations of Ion Pair Association; Molecular Dynamics Simulations of SN1 Reactions; Molecular Dynamics Simulations of Proton Transfer Reactions in Solution Nonthermally Activated ReactionsComputer Simulation of I2 Photodissociation; Diatomic Halo en Photodissociation in Rare Gas Solids; Other Studies; Some Related Subjects; Quantum Transition State Theory; Steric Effects; Isomerization Reactions at Liquid Interfaces; Related Molecular Dynamics Studies; The Interaction Between Simulation and Models for Solution Reaction Dynamics; Reaction Epochs; Recrossing Dynamics and the Grote-Hynes Equation; The Significance of Gas Phase Dynamics; The Rise from and Decay to Equilibrium and Linear Response Theory Modeling the Full Reaction Dynamics: Stochastic Dynamics and the Generalized Langevin EquationConcluding Remarks; Acknowledgments; References; Computational Chemistry in the Undergraduate Curriculum; Introduction; Background of Molecular Modeling in the Curriculum; Curriculum Issues Related to Computers and Quantum Chemistry; General Curriculum Issues; A Survey of Monographs, Periodicals, and Sources of Software; Quantum Chemistry; Ab Initio Theory39-42,57; Semiempirical Theory39,41,69,70; Molecular mechanics2,39,41,78-80; Molecular Dynamics; A Review of Molecular Mechanics in the Curriculum Computational Chemistry at University of South Alabama |
| Record Nr. | UNINA-9910143988203321 |
| New York, : Wiley-VCH, c1993 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . IV / / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . IV / / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, c1993 |
| Descrizione fisica | 1 online resource (302 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 |
1-282-30830-0
9786612308307 0-470-12581-0 0-470-12608-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in computational Chemistrv IV; Contents; Ab Initio Calculations on Large Molecules: Methodology and Applications; Introduction; Historical Overview; Software for Large-Scale ab Inirio Calculations; Time and Hardware Requirements of Large-Scale ab Initio Calculations; Methodology; Computation of Two-Electron Repulsion Integrals; Screening and Approximate Evaluation of Two-Electron Repulsion Integrals; Symmetry Blocking and Assembly of the Fock Matrix; Post-SCF Calculations; Selected Applications; Inorganic Molecules; Large Carbon Clusters and Related Species; Organic Molecules
Extended SystemsConclusions; Acknowledgments; References; Computing Reaction Pathways on Molecular Potential Energy Surfaces; Introduction; Potential Energy Surfaces; Locating Minima and Saddle Point on the PES; Computer Programs for Calculating Stationary Points; Defining Geometry; Locating a Saddle Point; Optimization Methods; Examples; Calculating Minimum Energy Paths (MEPS); Mass-Weighted Cartesian Coordinates; The Minimum Energy Path; The Reaction Path Hamiltonian and Variational Transition State Theory; Acknowledgment; References Computational Molecular Dynamics of Chemical Reactions in SolutionIntroduction; Techniques for Simulating Reaction Dynamics in Solution; Potential Energy Surfaces and Intermolecular Forces; Periodic Boundary Conditions; Initial Conditions; Integrators; Data Analysis; Thermally Activated Reactions; Simulation of Chemical Reactions with Low Barriers; Simulation of Chemical Reactions with High Barriers; Molecular Dynamics Simulations of Ion Pair Association; Molecular Dynamics Simulations of SN1 Reactions; Molecular Dynamics Simulations of Proton Transfer Reactions in Solution Nonthermally Activated ReactionsComputer Simulation of I2 Photodissociation; Diatomic Halo en Photodissociation in Rare Gas Solids; Other Studies; Some Related Subjects; Quantum Transition State Theory; Steric Effects; Isomerization Reactions at Liquid Interfaces; Related Molecular Dynamics Studies; The Interaction Between Simulation and Models for Solution Reaction Dynamics; Reaction Epochs; Recrossing Dynamics and the Grote-Hynes Equation; The Significance of Gas Phase Dynamics; The Rise from and Decay to Equilibrium and Linear Response Theory Modeling the Full Reaction Dynamics: Stochastic Dynamics and the Generalized Langevin EquationConcluding Remarks; Acknowledgments; References; Computational Chemistry in the Undergraduate Curriculum; Introduction; Background of Molecular Modeling in the Curriculum; Curriculum Issues Related to Computers and Quantum Chemistry; General Curriculum Issues; A Survey of Monographs, Periodicals, and Sources of Software; Quantum Chemistry; Ab Initio Theory39-42,57; Semiempirical Theory39,41,69,70; Molecular mechanics2,39,41,78-80; Molecular Dynamics; A Review of Molecular Mechanics in the Curriculum Computational Chemistry at University of South Alabama |
| Record Nr. | UNINA-9910830676603321 |
| New York, : Wiley-VCH, c1993 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . IV / / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . IV / / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, : Wiley-VCH, c1993 |
| Descrizione fisica | 1 online resource (302 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 |
1-282-30830-0
9786612308307 0-470-12581-0 0-470-12608-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in computational Chemistrv IV; Contents; Ab Initio Calculations on Large Molecules: Methodology and Applications; Introduction; Historical Overview; Software for Large-Scale ab Inirio Calculations; Time and Hardware Requirements of Large-Scale ab Initio Calculations; Methodology; Computation of Two-Electron Repulsion Integrals; Screening and Approximate Evaluation of Two-Electron Repulsion Integrals; Symmetry Blocking and Assembly of the Fock Matrix; Post-SCF Calculations; Selected Applications; Inorganic Molecules; Large Carbon Clusters and Related Species; Organic Molecules
Extended SystemsConclusions; Acknowledgments; References; Computing Reaction Pathways on Molecular Potential Energy Surfaces; Introduction; Potential Energy Surfaces; Locating Minima and Saddle Point on the PES; Computer Programs for Calculating Stationary Points; Defining Geometry; Locating a Saddle Point; Optimization Methods; Examples; Calculating Minimum Energy Paths (MEPS); Mass-Weighted Cartesian Coordinates; The Minimum Energy Path; The Reaction Path Hamiltonian and Variational Transition State Theory; Acknowledgment; References Computational Molecular Dynamics of Chemical Reactions in SolutionIntroduction; Techniques for Simulating Reaction Dynamics in Solution; Potential Energy Surfaces and Intermolecular Forces; Periodic Boundary Conditions; Initial Conditions; Integrators; Data Analysis; Thermally Activated Reactions; Simulation of Chemical Reactions with Low Barriers; Simulation of Chemical Reactions with High Barriers; Molecular Dynamics Simulations of Ion Pair Association; Molecular Dynamics Simulations of SN1 Reactions; Molecular Dynamics Simulations of Proton Transfer Reactions in Solution Nonthermally Activated ReactionsComputer Simulation of I2 Photodissociation; Diatomic Halo en Photodissociation in Rare Gas Solids; Other Studies; Some Related Subjects; Quantum Transition State Theory; Steric Effects; Isomerization Reactions at Liquid Interfaces; Related Molecular Dynamics Studies; The Interaction Between Simulation and Models for Solution Reaction Dynamics; Reaction Epochs; Recrossing Dynamics and the Grote-Hynes Equation; The Significance of Gas Phase Dynamics; The Rise from and Decay to Equilibrium and Linear Response Theory Modeling the Full Reaction Dynamics: Stochastic Dynamics and the Generalized Langevin EquationConcluding Remarks; Acknowledgments; References; Computational Chemistry in the Undergraduate Curriculum; Introduction; Background of Molecular Modeling in the Curriculum; Curriculum Issues Related to Computers and Quantum Chemistry; General Curriculum Issues; A Survey of Monographs, Periodicals, and Sources of Software; Quantum Chemistry; Ab Initio Theory39-42,57; Semiempirical Theory39,41,69,70; Molecular mechanics2,39,41,78-80; Molecular Dynamics; A Review of Molecular Mechanics in the Curriculum Computational Chemistry at University of South Alabama |
| Record Nr. | UNINA-9910840983403321 |
| New York, : Wiley-VCH, c1993 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . II / / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . II / / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, N.Y., : VCH, c1991 |
| Descrizione fisica | 1 online resource (547 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 |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-282-30843-2
9786612308437 0-470-12579-9 0-470-12606-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry II; Contents; A Survey of Methods for Searching the Conformational Space of Small and Medium-Sized Molecules; Introduction; Conformational Analysis: Some Concepts; Conformational Searching: Statement of the Problem; Systematic Search Methods; Tree Representations and Their Use in Systematic Search; Implementations of the Systematic Search; Model Building Approaches and Symbolic Representations of Conformation; Molecular Models; The "Build-up" Approach: Polypeptides and DNA
Symbolic Representations of Conformation and Their Use in Searching Conformational SpaceCrystallographic Databases and Conformational Analysis; Random Search Methods; Cartesian and Internal Coordinate Random Search Methods; Random Simulations and the Metropolis Algorithm; Further Uses of the Metropolis Algorithm in Random Searching Methods; Simulated Annealing; Distance Geometry and Related Methods; The Representation of Conformations Using Interatomic Distances; Detailed Description of the Distance Geometry Method The Generation of Conformations of a Simple Molecule Using Distance Geometry and Some Applications of the MethodEnergy Embedding; Related Approaches: Target Function Minimization, the Diffusion Equation Method, and the Ellipsoid Algorithm; Molecular Dynamics; The Molecular Dynamics Method; Using Molecular Dynamics to Search Conformational Space; Restrained Molecular Dynamics; Summary and Conclusions; References; Simplified Models for Understanding and Predicting Protein Structure; Introduction; Molecular Mechanics Modeling; Knowledge-Based Modeling; Semiempirical and Polymer Models ConclusionReferences; Molecular Mechanics: The Art and Science of Parameterization; Introduction; Molecular Mechanics Theory; History of Molecular Mechanics; Formulation of Molecular Mechanics; Bond Stretching; Angle Bending; Torsional Angles; van der Waals; Electrostatics; Cross Terms; Heats of Formation; Parameterization; References; New Approaches to Empirical Force Fields; Force Fields and Their Physical Significance; Introduction; The Basic Paradigm; System of Coordinates, Spectroscopic versus Empirical Force Fields, and the Assumption of Transferability; The Energy Expression Determining Force ConstantsDerivation of "Quantum Mechanical" Force Fields from Ab Initio Data: The Theory of Energy Derivatives; Specific Force Constant Analysis and Computational Observables; Applications of the Theory of Energy Second Derivatives; An lnitio Dihedral Potentials; Nonbonded Interactions; Conclusions; References; Calculating the Properties of Hydrogen Bonds by ab Initio Methods; Definition of a Hydrogen Bond; Geometry; Energetics; Electronic Rearrangement; Spectroscopic Criteria; Exceptions Make the Rules; Theoretical Framework; Perturbation Theory vs. Supermolecular Approach Components of Interaction Energy |
| Record Nr. | UNINA-9910143989103321 |
| New York, N.Y., : VCH, c1991 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . II / / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . II / / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, N.Y., : VCH, c1991 |
| Descrizione fisica | 1 online resource (547 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 |
1-282-30843-2
9786612308437 0-470-12579-9 0-470-12606-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry II; Contents; A Survey of Methods for Searching the Conformational Space of Small and Medium-Sized Molecules; Introduction; Conformational Analysis: Some Concepts; Conformational Searching: Statement of the Problem; Systematic Search Methods; Tree Representations and Their Use in Systematic Search; Implementations of the Systematic Search; Model Building Approaches and Symbolic Representations of Conformation; Molecular Models; The "Build-up" Approach: Polypeptides and DNA
Symbolic Representations of Conformation and Their Use in Searching Conformational SpaceCrystallographic Databases and Conformational Analysis; Random Search Methods; Cartesian and Internal Coordinate Random Search Methods; Random Simulations and the Metropolis Algorithm; Further Uses of the Metropolis Algorithm in Random Searching Methods; Simulated Annealing; Distance Geometry and Related Methods; The Representation of Conformations Using Interatomic Distances; Detailed Description of the Distance Geometry Method The Generation of Conformations of a Simple Molecule Using Distance Geometry and Some Applications of the MethodEnergy Embedding; Related Approaches: Target Function Minimization, the Diffusion Equation Method, and the Ellipsoid Algorithm; Molecular Dynamics; The Molecular Dynamics Method; Using Molecular Dynamics to Search Conformational Space; Restrained Molecular Dynamics; Summary and Conclusions; References; Simplified Models for Understanding and Predicting Protein Structure; Introduction; Molecular Mechanics Modeling; Knowledge-Based Modeling; Semiempirical and Polymer Models ConclusionReferences; Molecular Mechanics: The Art and Science of Parameterization; Introduction; Molecular Mechanics Theory; History of Molecular Mechanics; Formulation of Molecular Mechanics; Bond Stretching; Angle Bending; Torsional Angles; van der Waals; Electrostatics; Cross Terms; Heats of Formation; Parameterization; References; New Approaches to Empirical Force Fields; Force Fields and Their Physical Significance; Introduction; The Basic Paradigm; System of Coordinates, Spectroscopic versus Empirical Force Fields, and the Assumption of Transferability; The Energy Expression Determining Force ConstantsDerivation of "Quantum Mechanical" Force Fields from Ab Initio Data: The Theory of Energy Derivatives; Specific Force Constant Analysis and Computational Observables; Applications of the Theory of Energy Second Derivatives; An lnitio Dihedral Potentials; Nonbonded Interactions; Conclusions; References; Calculating the Properties of Hydrogen Bonds by ab Initio Methods; Definition of a Hydrogen Bond; Geometry; Energetics; Electronic Rearrangement; Spectroscopic Criteria; Exceptions Make the Rules; Theoretical Framework; Perturbation Theory vs. Supermolecular Approach Components of Interaction Energy |
| Record Nr. | UNISA-996205067803316 |
| New York, N.Y., : VCH, c1991 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Reviews in computational chemistry . II / / edited by Kenny B. Lipkowitz and Donald B. Boyd
| Reviews in computational chemistry . II / / edited by Kenny B. Lipkowitz and Donald B. Boyd |
| Pubbl/distr/stampa | New York, N.Y., : VCH, c1991 |
| Descrizione fisica | 1 online resource (547 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 |
1-282-30843-2
9786612308437 0-470-12579-9 0-470-12606-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry II; Contents; A Survey of Methods for Searching the Conformational Space of Small and Medium-Sized Molecules; Introduction; Conformational Analysis: Some Concepts; Conformational Searching: Statement of the Problem; Systematic Search Methods; Tree Representations and Their Use in Systematic Search; Implementations of the Systematic Search; Model Building Approaches and Symbolic Representations of Conformation; Molecular Models; The "Build-up" Approach: Polypeptides and DNA
Symbolic Representations of Conformation and Their Use in Searching Conformational SpaceCrystallographic Databases and Conformational Analysis; Random Search Methods; Cartesian and Internal Coordinate Random Search Methods; Random Simulations and the Metropolis Algorithm; Further Uses of the Metropolis Algorithm in Random Searching Methods; Simulated Annealing; Distance Geometry and Related Methods; The Representation of Conformations Using Interatomic Distances; Detailed Description of the Distance Geometry Method The Generation of Conformations of a Simple Molecule Using Distance Geometry and Some Applications of the MethodEnergy Embedding; Related Approaches: Target Function Minimization, the Diffusion Equation Method, and the Ellipsoid Algorithm; Molecular Dynamics; The Molecular Dynamics Method; Using Molecular Dynamics to Search Conformational Space; Restrained Molecular Dynamics; Summary and Conclusions; References; Simplified Models for Understanding and Predicting Protein Structure; Introduction; Molecular Mechanics Modeling; Knowledge-Based Modeling; Semiempirical and Polymer Models ConclusionReferences; Molecular Mechanics: The Art and Science of Parameterization; Introduction; Molecular Mechanics Theory; History of Molecular Mechanics; Formulation of Molecular Mechanics; Bond Stretching; Angle Bending; Torsional Angles; van der Waals; Electrostatics; Cross Terms; Heats of Formation; Parameterization; References; New Approaches to Empirical Force Fields; Force Fields and Their Physical Significance; Introduction; The Basic Paradigm; System of Coordinates, Spectroscopic versus Empirical Force Fields, and the Assumption of Transferability; The Energy Expression Determining Force ConstantsDerivation of "Quantum Mechanical" Force Fields from Ab Initio Data: The Theory of Energy Derivatives; Specific Force Constant Analysis and Computational Observables; Applications of the Theory of Energy Second Derivatives; An lnitio Dihedral Potentials; Nonbonded Interactions; Conclusions; References; Calculating the Properties of Hydrogen Bonds by ab Initio Methods; Definition of a Hydrogen Bond; Geometry; Energetics; Electronic Rearrangement; Spectroscopic Criteria; Exceptions Make the Rules; Theoretical Framework; Perturbation Theory vs. Supermolecular Approach Components of Interaction Energy |
| Record Nr. | UNINA-9910831035703321 |
| New York, N.Y., : VCH, c1991 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
