Reviews in computational chemistry . 6 / / edited by Kenny B. Lipkowitz and Donald B. Boyd

• Pubblicazione: New York, : Wiley-VCH, 1995
• Descrizione fisica: 1 online resource (502 p.)
• Disciplina: 542.85; 542/.8
• Soggetto topico: Chemistry - Data processing; Chemistry - Mathematics
• Soggetto genere / forma: Electronic books.
• Altri autori: LipkowitzKenny B BoydDonald B
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references and indexes.
• Nota di contenuto: Reviews in Computational Chemistry 6; Contents; Continuum Solvation Models: Classical and Quantum Mechanical Implementations; Introduction; Aqueous Solvation Components; Aqueous Solvation Modeling; Thermodynamics of Solvation; Continuum Solvation Models: Theory and Applicability; Classical Models; Quantum Mechanical Models; Comparison of Continuum Models; Survey of Selected SMx Results; Organic Chemistry; Biochemistry; Future Directions and Concluding Remarks; Acknowledgments; References; Molecular Mechanics Force Fields for Modeling Inorganic and Organometallic Compounds; Introduction ; Molecular Mechanics Force Fields and Inorganic ProblemsReviews; What Makes Inorganic Problems Different?; The Valence Force Field and Organic Molecular Mechanics Computations; Problems in Extending Molecular Mechanics Methods to Inorganic Systems; Alternatives to the Standard Molecular Mechanics Force Fields; Applications of Molecular Mechanics to Transition Metal Complexes; Macrocyclic Ligands; Open-Chain Ligands; Ligand Steric Effects; Organometallic Complexes; Catalysis; Transition Metal Clusters; Main Group Molecular Mechanics; Small Molecules; Large Systems; Summary; References ; Computational Methods for Modeling Polymers: An IntroductionGoing From Small Molecules to Large Ones; Overview of the Literature; The Scope of Quantum Mechanical Calculations for Polymers; Molecular Mechanics and Atomistic Simulations; General Principles of Molecular Dynamics; General Principles of the Monte Carlo Method; Not All Macromolecules are Alike: What Works for Proteins May Not Work for Synthetic Polymers; Single Chain Studies; Simple Polymer Chain Models; The Venerable Rotational Isomeric State Model; Dynamic Rotational Isomeric State (DRIS) Model ; Monte Carlo Simulations of Single ChainsApplications of Molecular Dynamics Studies of Single Chains; Modeling Amorphous Polymers in the Bulk; Applications Based on Molecular Dynamics Methods; Applications Based on Monte Carlo Methods; Polymer Reference Site Interaction Model (PRISM); Concluding Remarks; Acknowledgments; References; High Performance Computing in Computational Chemistry: Methods and Machines; Introduction; Background Concepts and Nomenclature; Nonuniform Memory Access (NUMA); Granularity of Tasks; Load Balance; Amdahl's Law; Application Performance Modeling ; Programming Models and ToolsParallel Programming Languages and Environments; High Performance FORTRAN; Message Passing; Ada; Occam; Linda; Strand and PCN; Requisite Computer Science Efforts; Parallel Linear Algebra; Performance Analysis; Large-Scale Software and Message Passing; Partial Review of Chemistry Applications Development; General Overview; The LCAP Project; Molecular Electronic Structure; Survey of Parallel Electronic Structure Developments; Molecular Dynamics; Reactive Scattering and Quantum Dynamics; Conclusions; Concept Glossary; Appendix; MPP Systems; MPP Hardware and Software ; MasPar, MP-1 and MP-2 (DECmpp 12000)
• Sommario/riassunto: Volume 6 of the successful series 'Reviews in Computational Chemistry' contains articles of interest to pharmaceutical chemists, biological chemists, chemical engineers, inorganic and organometallic chemists, synthetic organic chemists, polymer chemists, and theoretical chemists. The series is designed to help the chemistry community keep current with the many new developments in computational techniques. The writing style is refreshingly pedagogical and non-mathematical, allowing students and researchers access to computational methods outside their immediate area of expertise.
• Titolo autorizzato: Reviews in computational chemistry
• ISBN: 1-282-30820-3; 9786612308208; 0-470-12583-7; 0-470-12610-8
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9910143987503321
• Lo trovi qui: Univ. Federico II
• Serie: Reviews in Computational Chemistry