Molecular Mechanics Force Fields for Modeling Inorganic and Organometallic Compounds

Landis, Clark R.; Root, Daniel M.; Cleveland, T.K.

doi:10.1002/9780470125830.ch2

Cited by 37 publications

(6 citation statements)

References 223 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Landis and co-workers reviewed their SHAPES method in 1995, and Deeth and co-workers have written several reviews and book chapters regarding their ligand field MM (LFMM) method. − …”

Section: Introductionmentioning

confidence: 99%

Metal Ion Modeling Using Classical Mechanics

2017

View full text Add to dashboard Cite

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.

show abstract

“…Landis and co-workers reviewed their SHAPES method in 1995, and Deeth and co-workers have written several reviews and book chapters regarding their ligand field MM (LFMM) method. − …”

Section: Introductionmentioning

confidence: 99%

Metal Ion Modeling Using Classical Mechanics

2017

View full text Add to dashboard Cite

show abstract

“…The choice of functional forms for PEFs is an important consideration that can have a large effect on the success or failure of the parametrization. The “molecular mechanics” potentials based on valence stretches, bends, and torsions, van der Waals potentials, and Coulomb interactions between partial charges, that have been very successful in organic chemistry, − are not directly applicable to systems containing metals with their variable valences and coordination numbers as high as twelve. The embedded atom form, whichwith minor revisionsgoes under a variety of names (such as glue, , Finnis-Sinclair, the second-moment approximation to tight binding, , and Sutton-Chen), was found to be very successful for aluminum clusters and will play a central role in the present article.…”

Section: Introductionmentioning

confidence: 99%

Analytic Potential Energy Functions for Simulating Aluminum Nanoparticles

2005

View full text Add to dashboard Cite

Potential energy functions (PEFs) parametrized to bulk data are shown to perform poorly for small aluminum nanoparticles and clusters. In contrast, PEFs parametrized to a limited set of cluster and bulk data, but no nanoparticle data, perform well for nanoparticles. This validates a practical scheme for developing PEFs for nanoscale systems. Building on these findings, we optimized five PEFs by minimizing the error in the fit over a broad data set. Two of these PEFs have errors of less than or equal to 0.08 eV/atom for each of three categories of system sizes, i.e., for small clusters, for nanoparticles, and for bulk potential energies.

show abstract

“…Hagler 59 in volume 2 of this series and by Landis et al in volume 6. 60 FFs are parameterized functions that relate the structure of a system to its potential energy, which is taken as a sum of simpler energy terms arising from, for instance, bond distances and angles, as well as non-bonded terms, such as electrostatics and van der Waals interactions. In most cases, the parameters used in the FF are chosen to reproduce experimental results obtained under specific conditions.…”

Section: Force-field Methodsmentioning

confidence: 99%