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[null,"1.","Record Nr.",null,"UNINA9910143987903321"]
[null,null,"Titolo",null,"Reviews in computational chemistry . V / / edited by Kenny B. Lipkowitz and Donald B. Boyd"]
[null,null,"Pubbl/distr/stampa",null,"New York, : Wiley-VCH, 1994"]
[null,null,"ISBN",null,"1-282-30818-1"]
[{"$nulls":4},"9786612308185"]
[{"$nulls":4},"0-470-12582-9"]
[{"$nulls":4},"0-470-12609-4"]
[null,null,"Descrizione fisica",null,"1 online resource (482 p.)"]
[null,null,"Collana",null,"Reviews in computational chemistry ; ; 5"]
[null,null,"Disciplina",null,"542.85"]
[{"$nulls":4},"542/.8"]
[null,null,"Soggetti",null,"Chemistry - Data processing"]
[{"$nulls":4},"Chemistry - Mathematics"]
[{"$nulls":4},"Electronic books."]
[null,null,"Lingua di pubblicazione",null,"Inglese"]
[null,null,"Formato",null,"Materiale a stampa"]
[null,null,null,"Livello bibliografico","Monografia"]
[null,null,null,"Note generali","Description based upon print version of record."]
[null,null,null,"Nota di bibliografia","Includes bibliographical references and indexes."]
[null,null,"Nota di contenuto",null,"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"]
[{"$nulls":4},"Efforts to Create a National Center for Computation in ChemistryThe National Resource for Computation in Chemistry; Epilogue; Acknowledgments; References; Applications of Post-Hartree-Fock Methods: A Tutorial; Introduction; Independent Particle Model; Correlation Problem; Methods for Electron Correlation; Methods; Numerical Results for Potential Energy Curves; Basis Sets; Molecular Geometries; Vibrational Spectra; Photoelectron Spectra; Ionization Potentials; Electron Afinities; Electronic Spectra; Molecular Properties; First-Order Properties; Second-Order Properties"]
[{"$nulls":4},"Nuclear Magnetic ResonanceAcknowlegments; Appendix on Quadratic Configuration Interaction (QCl); References; Population Analysis and "]
[{"$nulls":4},"Electron Densities from Quantum Mechanics; Introduction: Defining the Grail; Computational Approaches: Pathways to the Grail; Orbital-Based Methods; Spatially Based Methods; Alternative Methods; Examples, Comparisons, Benefits, and Faults: Where Is the Grail?; Basis Set Dependence; Effect of Electron Correlation on Populations; Comparisons of Population Analysis of Small Organic Compounds; Organolithium Compounds"]
[{"$nulls":4},"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"]
[{"$nulls":4},"Monte Carlo Importance Sampling38Molecular Dynamics41; Brownian Dynamics and Stochastic Boundary Molecular Dynamics; Interaction Potentials; Parameterization; Modeling of Lipid-Water Systems; Lipid Aggregation Studies; Dynamic Simulations with Atom-Atom Potentials; Bilayer Simulations; Membrane Transport; Nonlamellar Phases; Long-Time Dynamics of Bilayers; Lipid-Cholesterol Interactions; Conclusions and Future Prospects; Acknowledgment; References; Distance Geometry in Molecular Modeling; Introduction; Overview of Distance Geometry as a General Model Builder"]
[{"$nulls":4},"Where Do Distance Constraints Come from?"]
[null,null,null,"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."]