Comparison of ReaxFF, DFTB, and DFT for phenolic pyrolysis. 2. Elementary reaction paths

Journal of Physical Chemistry A

Volumn 117, Issue 44, 2013, Pages 11126-11135

  Bauschlicher, Charles W ^a   Qi, Tingting ^b   Reed, Evan J ^b   Lenfant, Antonin ^b,c   Lawson, John W ^a   Desai, Tapan G ^d  

^a NASA AMES RESEARCH CENTER   (United States)

^b Stanford University   (United States)

^c Institut Superieur d'Electronique de Paris   (France)

^d Advanced Cooling Technologies Inc   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC MODELS; AVERAGE ABSOLUTE ERROR; BARRIER HEIGHTS; DENSITY FUNCTIONAL TIGHT BINDINGS; ELEMENTARY REACTION; GENERALIZED GRADIENT APPROXIMATIONS; REACTIVE FORCE FIELD; SELF-CONSISTENT CHARGES;

PHYSICAL CHEMISTRY; PHYSICS;

ERRORS;

EID: 84887768211     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp408113w     Document Type: Article

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