EQeq+C: An Empirical Bond-Order-Corrected Extended Charge Equilibration Method.

Autor: Martin-Noble GC; Department of Chemistry, Haverford College , Haverford, Pennsylvania 19041, United States., Reilley D; Department of Chemistry, Haverford College , Haverford, Pennsylvania 19041, United States., Rivas LM; Department of Chemistry, Haverford College , Haverford, Pennsylvania 19041, United States., Smith MD; Department of Chemistry, Haverford College , Haverford, Pennsylvania 19041, United States., Schrier J; Department of Chemistry, Haverford College , Haverford, Pennsylvania 19041, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2015 Jul 14; Vol. 11 (7), pp. 3364-74.