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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 | ||
| ||
