Computational study of bond dissociation enthalpies for a large range of native and modified Lignins

Journal of Physical Chemistry Letters

Volumn 2, Issue 22, 2011, Pages 2846-2852

  Kim, Seonah ^a   Chmely, Stephen C ^a   Nimlos, Mark R ^a   Bomble, Yannick J ^a   Foust, Thomas D ^a   Paton, Robert S ^c   Beckham, Gregg T ^a,b  

^a NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

^b Department of Geology and Geological Engineering   (United States)

^c UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO BENCHMARK; BOND DISSOCIATION ENTHALPIES; CATALYTIC TREATMENT; COMPLETE BASIS SET LIMIT; COMPUTATIONAL STUDIES; CONFORMATIONAL SEARCH; DATA YIELDS; HOMOLYTIC BONDS; LIGNIN MODEL COMPOUND; MODIFIED LIGNINS; PLANT CELL WALL; QUANTUM-MECHANICAL CALCULATION; RENEWABLE FUELS;

CALCULATIONS; CHEMICAL BONDS; DISSOCIATION; ENTHALPY; FUNCTIONAL GROUPS; PLANT CELL CULTURE; QUANTUM THEORY;

LIGNIN;

EID: 81755187730     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz201182w     Document Type: Article

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