Journal of Material Sciences & Engineering

Mongelli GF

Publications

• Mini Review
  Low Hanging Fruit in Computational Molecular Dynamics Simulations with the Published OPLS-AA Force Field
  Author(s): Mongelli GFMongelli GF
  
  After performing computations in molecular dynamics in high performance research systems, many solvable but yet unsolved problems have been determined. These include (i) a list of molecules which are of commercial and scholarly interest that can be parameterized with the available OPLS-AA literature, (ii) a list of metals in certain environments which have yet to be parameterized and would provide insight into their behavior in commercial processes, (iii) an empirical approach to searching for the impact of molecular parameterizations on observable properties which is useful in searching for new materials, and (iv) understanding molecular reactivity in computational molecular dynamics... Read More»
  DOI: 10.4172/2169-0022.1000312

  Abstract PDF