A theoretical study of liquid alcohols using averaged solvent electrostatic potentials obtained from molecular dynamics simulations: Methanol, ethanol and propanol

Study of solvent effects by means of ave

Study of solvent effects by means of averaged solvent electrostatic potentials obtained from molecular dynamics data

✍ Sanchez, M. L.; Aguilar, M. A.; del Valle, F. J. Olivares 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 282 KB 👁 2 views

We present the theory and implementation of a new approach for studying solvent effects. The electronic structure of the solute, calculated at the ab initio level, is obtained in the presence of the surrounding medium. We employ a mean field theory in which the solvent response is described by means