Molecular dynamics simulations of 2-(dimethylamino)ethanol (DMEA).

Abstract

We develop a multipurpose force field to investigate the properties of the condensed phases of 2-(dimethylamino)ethanol (DMEA). We use ab initio computations at the HF/6-311++G(2d,2p) level to derive partial charges, obtain force constants, and compute the electrostatic potential of the DMEA. We find that the HF predictions for the dipole moment are in… (More)
DOI: 10.1021/jp509577x

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