title: Prediction of the 13C NMR chemical shifts of organic species adsorbed on H-ZSM-5 zeolite by the ONIOM-GIAO method.
abstract: The ONIOM-GIAO method has been used to accurately predict 13C NMR chemical shifts for a series of organic species adsorbed on H-ZSM-5 zeolite. This is useful for the spectroscopic identification of complicated catalytic systems.
authors.affiliation: State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan, 430071, China.
authors.forename: Anmin
authors.initials: A
authors.lastname: Zheng
authors.forename: Lei
authors.initials: L
authors.lastname: Chen
authors.forename: Jun
authors.initials: J
authors.lastname: Yang
authors.forename: Yong
authors.initials: Y
authors.lastname: Yue
authors.forename: Chaohui
authors.initials: C
authors.lastname: Ye
authors.forename: Xin
authors.initials: X
authors.lastname: Lu
authors.forename: Feng
authors.initials: F
authors.lastname: Deng