Structure and Frontier Molecular Orbital (FMO) energies of α-Keggin-type polyoxometalate [PW12O40]3−: A systematical study with different functionals of density functional theory

Structure and Frontier Molecular Orbital (FMO) energies of α-Keggin-type polyoxometalate [PW12O40]3−: A systematical study with different functionals of density functional theory

Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 1089, 1 August 2016, Pages 28-34

Han-Ni Wu, Jing Wang, Hong Li, Na-Na Ma, Ting Zhang, Shao-Qing Shi, Li-Kai Yan, Zhong-Min Su,