title: Metal Ion Modeling Using Classical Mechanics.
abstract: 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.
authors.affiliation: Department of Chemistry, Department of Biochemistry and Molecular Biology, and Institute of Cyber-Enabled Research, Michigan State University , East  Lansing, Michigan 48824, United States.
authors.forename: Pengfei
authors.identifier: 0000-0002-2572-5935
authors.initials: P
authors.lastname: Li
authors.affiliation: Department of Chemistry, Department of Biochemistry and Molecular Biology, and Institute of Cyber-Enabled Research, Michigan State University , East  Lansing, Michigan 48824, United States.
authors.forename: Kenneth M
authors.identifier: 0000-0001-9139-5893
authors.initials: KM
authors.lastname: Merz
mesh_terms: D003198:Computer Simulation; D008670:Metals / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory
chemical_list: D008670:Metals