04928nam 2200661Ia 450 991014398790332120190813180339.01-282-30818-197866123081850-470-12582-90-470-12609-4(CKB)1000000000376103(EBL)468832(OCoLC)609847563(SSID)ssj0000308376(PQKBManifestationID)11274973(PQKBTitleCode)TC0000308376(PQKBWorkID)10258256(PQKB)10784818(MiAaPQ)EBC468832(EXLCZ)99100000000037610319920731d1994 uy 0engur|n|---|||||txtccrReviews in computational chemistryV /edited by Kenny B. Lipkowitz and Donald B. BoydNew York Wiley-VCH19941 online resource (482 p.)Reviews in computational chemistry ;5Description based upon print version of record.0-471-18866-2 Includes bibliographical references and indexes.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 ChemistryEfforts 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 PropertiesNuclear 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 CompoundsResonance 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 StrategiesMonte 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 BuilderWhere Do Distance Constraints Come from?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.Reviews in Computational ChemistryChemistryData processingChemistryMathematicsElectronic books.ChemistryData processing.ChemistryMathematics.542.85542/.8Lipkowitz Kenny B855564Boyd Donald B855565MiAaPQMiAaPQMiAaPQBOOK9910143987903321Reviews in computational chemistry1910004UNINA