A theoretician's view of the Ce+ mediated activation of the NH bond in ammonia

Computational and Theoretical Chemistry

Volumn 977, Issue 1-3, 2011, Pages 69-77

  Ma, Wei Peng ^a   Wang, Yong Cheng ^a   Lv, Ling Ling ^a   Jin, Yan Zi ^a   Nian, Jing Yan ^a   Ji, Da Fang ^a   Wang, Cui Lan ^a   La, Mao Ji ^a   Wang, Xiao Bin ^a   Wang, Qian ^a  

^a NORTHWEST NORMAL UNIVERSITY   (China)

Author keywords

Density functional theory (DFT); Minimum energy crossing point (MECP); Reaction mechanism; Spin orbit coupling (SOC)

Indexed keywords

EID: 84555197300     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2011.09.016     Document Type: Article

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