Prediction of reaction barriers and force-induced instabilities under mechanochemical conditions with an approximate model: A case study of the ring opening of 1,3-cyclohexadiene

Journal of Chemical Physics

Volumn 136, Issue 4, 2012, Pages

  Bailey, Adrian ^a   Mosey, Nicholas J ^a  

^a QUEEN S UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

1 ,3-CYCLOHEXADIENE; APPROXIMATE MODEL; EXTERNAL FORCE; INTER-ATOMIC DISTANCES; MECHANICAL STRESS; MECHANO-CHEMISTRY; MECHANOCHEMICALS; NUCLEAR COORDINATES; QUANTUM CHEMICAL CALCULATIONS; QUANTUM-CHEMICAL METHODS; REACTION BARRIERS; REACTION PATHWAYS; RING OPENING; SECOND-ORDER EXPANSION; TEST CASE;

QUANTUM CHEMISTRY; STRESSES;

FORECASTING;

EID: 84860801470     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3678010     Document Type: Article

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