Combined ab initio/empirical approach for optimization of Lennard-Jones parameters. - Daxu Yin; Alexander D. MacKerell Jr. (J. Comput. Chem., 1998)

Combined ab initio/empirical approach for optimization of Lennard-Jones parameters for polar-neutral compounds. - I-Jen Chen; Daxu Yin; Alexander D. MacKerell Jr. (J. Comput. Chem., 2002)