Quantum-chemical validation of the local assumption of chemomechanics for a unimolecular reaction

ChemPhysChem

Volumn 13, Issue 9, 2012, Pages 2277-2281

  Tian, Yancong ^a   Boulatov, Roman ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

density functional calculations; kinetics; mechanochemistry; transition states; unimolecular reactions

Indexed keywords

DENSITY FUNCTIONAL THEORY; ENZYME KINETICS; QUANTUM CHEMISTRY;

CONFORMATIONAL ENSEMBLE; EXTERNAL CONSTRAINTS; MECHANO-CHEMISTRY; MOLECULAR MOIETIES; MULTIPLE FACTORS; RESTORING FORCES; TRANSITION STATE; UNIMOLECULAR REACTIONS;

REACTION KINETICS;

EID: 84862189237     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.201200207     Document Type: Article

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