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Reviews in Computational Chemistry.
This series is reviewing advances in the rapidly growing and evolving field of computational chemistry. It was established to keep track of the many new developments and is therefore providing a valuable service to the scientific community.
| Clasificación: | Libro Electrónico |
|---|---|
| Otros Autores: | , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
John Wiley & Sons
2009.
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| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- Cover13;
- 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 Chemistry
- The 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 Resonance
- Acknowlegments
- 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 Compounds
- Suggestions 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 Sampling38
- Molecular 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?
- Distance Geometry Methods
- Metric Matrix, Linearized Embedding, and Torsional Space Methods
- Metric Matrix Method
- Triangle Inequality Bounds.