Xiao-Yan Cao

Investigation of Medium-Sized Methane Clusters with Quantum Chemical First-Principles and Ab Initio Calculations

The structures and relative stabilities of medium-sized methane clusters (CH4)n (n = 10–40) have been studied using first-principles density functional theory calculations applying the Becke and Lee, Yang, Parr hybrid functional with a posteriori pairwise corrections for dispersion interactions due to Grimme, B3LYP+D...