Computational elucidation of mechanisms of alkaline hydrolysis of nitrocellulose: Dimer and trimer models with comparison to the corresponding monomer

Journal of Physical Chemistry A

Volumn 116, Issue 29, 2012, Pages 7746-7755

  Shukla, Manoj K ^a   Hill, Frances ^a  

^a US ARMY ENGINEER RESEARCH AND DEVELOPMENT CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALKALINE HYDROLYSIS; BASIS SETS; BULK WATER; CHAIR CONFORMATIONS; D-GLUCOPYRANOSE; DENSITY FUNCTIONAL THEORIES (DFT); GASPHASE; HARMONIC VIBRATIONAL FREQUENCY ANALYSIS; INTRINSIC REACTION COORDINATE CALCULATIONS; OPTIMIZED GEOMETRIES; POLARIZABLE CONTINUUM MODEL; RING CLEAVAGE; SINGLE-POINT ENERGY; TRANSITION STATE; TRANSITION STATE GEOMETRY;

CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; GASES; HYDROLYSIS; MONOMERS; NITROCELLULOSE; NITROGEN REMOVAL; OPTIMIZATION; QUANTUM CHEMISTRY;

DIMERS;

EID: 84864264333     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp3042878     Document Type: Article

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