Reviews in computational chemistry . V / / edited by Kenny B. Lipkowitz and Donald B. Boyd

• Record Nr.: UNINA9910143987903321
• Pubbl/distr/stampa: New York, : Wiley-VCH, 1994
• ISBN: 1-282-30818-1; 9786612308185; 0-470-12582-9; 0-470-12609-4
• Descrizione fisica: 1 online resource (482 p.)
• Collana: Reviews in computational chemistry ; ; 5
• Altri autori (Persone): LipkowitzKenny B; BoydDonald B
• Disciplina: 542.85; 542/.8
• Soggetti: Chemistry - Data processing; Chemistry - Mathematics; Electronic books.
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references and indexes.
• 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?
• Sommario/riassunto: 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.