Development of Lennard-Jones and Buckingham Potentials for Lanthanoid Ions in Water.
Sign Up to like & getrecommendations! Published in 2017 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.7b00207
Abstract: New sets of Lennard-Jones and Buckingham potentials have been developed to be used in classical molecular dynamics simulations of Ln3+-containing systems for the whole lanthanoid series. The force-field parameters have been refined by directly comparing… read more here.
Keywords: water; lennard jones; ln3 ions; ions water ... See more keywords