Developing a force field for simulation of poly(ethylene oxide) based upon ab initio calculations of 1,2-dimethoxyethane
(2005)
Journal Article
Anderson, P., & Wilson, M. (2005). Developing a force field for simulation of poly(ethylene oxide) based upon ab initio calculations of 1,2-dimethoxyethane. Molecular Physics, 103(1), 89-97
The relative conformational energies in the 1,2-dimethoxyethane (DME) molecule have been extensively studied using B3LYP and MP2 ab initio methods, employing a range of commonly used basis sets. These conformational energies have been used to fit new... Read More about Developing a force field for simulation of poly(ethylene oxide) based upon ab initio calculations of 1,2-dimethoxyethane.