New Approach for Investigating Reaction Dynamics and Rates with Ab Initio Calculations

Journal of Physical Chemistry A

Volumn 120, Issue 2, 2016, Pages 299-305

  Fleming, Kelly L ^a   Tiwary, Pratyush ^b   Pfaendtner, Jim ^a  

^a UNIVERSITY OF WASHINGTON   (United States)

^b Columbia University ^*  (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CALCULATIONS; CHEMICAL REACTIONS; FREE ENERGY; MOLECULAR DYNAMICS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; REACTION KINETICS; SURFACE REACTIONS;

AB INITIO CALCULATIONS; AB INITIO MOLECULAR DYNAMICS; ACCELERATION FACTORS; CHEMICAL REACTION DYNAMICS; FREE-ENERGY CALCULATIONS; HIGH-TEMPERATURE KINETICS; REACTION POTENTIAL; THEORETICAL FRAMEWORK;

REACTION RATES;

ALGORITHM; CHEMICAL MODEL; KINETICS; THERMODYNAMICS;

ALGORITHMS; KINETICS; MODELS, CHEMICAL; THERMODYNAMICS;

EID: 84955517278     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/acs.jpca.5b10667     Document Type: Article

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