LEADER 05384nam 2200661Ia 450 001 9910143987503321 005 20190813180225.0 010 $a1-282-30820-3 010 $a9786612308208 010 $a0-470-12583-7 010 $a0-470-12610-8 035 $a(CKB)1000000000376104 035 $a(EBL)468833 035 $a(OCoLC)746577096 035 $a(SSID)ssj0000308371 035 $a(PQKBManifestationID)11274972 035 $a(PQKBTitleCode)TC0000308371 035 $a(PQKBWorkID)10258850 035 $a(PQKB)11325237 035 $a(MiAaPQ)EBC468833 035 $a(EXLCZ)991000000000376104 100 $a19920731d1995 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aReviews in computational chemistry$h6 /$fedited by Kenny B. Lipkowitz and Donald B. Boyd 210 $aNew York $cWiley-VCH$d1995 215 $a1 online resource (502 p.) 225 0 $aReviews in computational chemistry ;$v6 300 $aDescription based upon print version of record. 311 $a0-471-18596-5 320 $aIncludes bibliographical references and indexes. 327 $aReviews 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 327 $aMolecular 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 327 $aComputational 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 327 $aMonte 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 327 $aProgramming 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 327 $aMasPar, MP-1 and MP-2 (DECmpp 12000) 330 $aVolume 6 of the successful series 'Reviews in Computational Chemistry' contains articles of interest to pharmaceutical chemists, biological chemists, chemical engineers, inorganic and organometallic chemists, synthetic organic chemists, polymer chemists, and theoretical chemists. The series is designed to help the chemistry community keep current with the many new developments in computational techniques. The writing style is refreshingly pedagogical and non-mathematical, allowing students and researchers access to computational methods outside their immediate area of expertise. 410 0$aReviews in Computational Chemistry 606 $aChemistry$xData processing 606 $aChemistry$xMathematics 608 $aElectronic books. 615 0$aChemistry$xData processing. 615 0$aChemistry$xMathematics. 676 $a542.85 676 $a542/.8 701 $aLipkowitz$b Kenny B$0855564 701 $aBoyd$b Donald B$0855565 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910143987503321 996 $aReviews in computational chemistry$91910004 997 $aUNINA