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Computational chemistry a practical guide for applying techniques to real world problems

David C. Young 1964-

New York Wiley c2001

Localização: CQ - Conjunto das Químicas    (540.02854 Y69c e.1 ) e outros locais(Acessar)

  • Título:
    Computational chemistry a practical guide for applying techniques to real world problems
  • Autor: David C. Young 1964-
  • Assuntos: Chemistry -- Mathematics; Chemistry -- Data processing; Chemistry -- Computer simulation; Chemistry -- methods; Chemistry -- instrumentation; Mathematical Computing; Models, Theoretical; QUÍMICA (SIMULAÇÃO COMPUTACIONAL); MATEMÁTICA (QUÍMICA)
  • Notas: Includes index
  • Descrição: Basic topics. Fundamental principles -- Ab initio methods -- Semiempirical methods -- Density functional theory -- Molecular mechanics -- Molecular dynamics and Monte Carlo simulations -- Predicting molecular geometry -- Constr ucting a Z-matrix -- Using existing basis sets -- Molecular vibrations -- Population analysis -- Other chemical properties -- The importance of symmetry --Efficient use of computer resources -- How to conduct a computational re search project -- Advanced topics. Finding transition structures -- Reaction coordinates -- Reaction rates -- Potential energy surfaces -- Conformation searching -- Fixing self-consistent field convergence problems -- QM/MM -- Solvation -- Electronic excited states -- Size consistency -- Spin contamination -- Basis set customization -- Force field customization -- Structure -- Property relationships -- Computing NMR chemical shifts -- Nonlinear optic al properties -- Relativistic effects -- Band structures -- Mesoscale methods -- Synthesis route prediction -- Applications. The computational chemist's view of the periodic table -- Biomolecules -- Simulating liquids -- Polyme rs -- Solids and surfaces -- Appendix: Software packages -- Appendix 1: Integrated packages -- Appendix 2: Ab initio and DFT software -- Appendix 3: Semiempirical software -- Appendix 4: Molecular mechanics/molecular dynamics/M onte Carlo software -- Appendix 5: Graphics packages -- Appendix 6: Special-purpose programs
  • Editor: New York Wiley
  • Data de criação/publicação: c2001
  • Formato: xxiv, 381 p. ill. 25 cm.
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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