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Metal Ion Modeling Using Classical Mechanics

Li, Pengfei

Chemical reviews, 2017-02, Vol.117 (3), p.1564-1686 [Periódico revisado por pares]

United States: American Chemical Society

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  • Título:
    Metal Ion Modeling Using Classical Mechanics
  • Autor: Li, Pengfei
  • Assuntos: Biogeochemistry ; Chemical bonds ; Classical mechanics ; Computer programs ; Computer Simulation ; Ions ; Materials science ; Mathematical models ; Metal ions ; Metals - chemistry ; Modelling ; Models, Chemical ; Oscillators ; Quantum physics ; Quantum Theory ; Review
  • É parte de: Chemical reviews, 2017-02, Vol.117 (3), p.1564-1686
  • Notas: ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-3
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    ObjectType-Review-2
    ObjectType-Feature-2
  • Descrição: Metal ions play significant roles in numerous fields including chemistry, geochemistry, biochemistry, and materials science. With computational tools increasingly becoming important in chemical research, methods have emerged to effectively face the challenge of modeling metal ions in the gas, aqueous, and solid phases. Herein, we review both quantum and classical modeling strategies for metal ion-containing systems that have been developed over the past few decades. This Review focuses on classical metal ion modeling based on unpolarized models (including the nonbonded, bonded, cationic dummy atom, and combined models), polarizable models (e.g., the fluctuating charge, Drude oscillator, and the induced dipole models), the angular overlap model, and valence bond-based models. Quantum mechanical studies of metal ion-containing systems at the semiempirical, ab initio, and density functional levels of theory are reviewed as well with a particular focus on how these methods inform classical modeling efforts. Finally, conclusions and future prospects and directions are offered that will further enhance the classical modeling of metal ion-containing systems.
  • Editor: United States: American Chemical Society
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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