Open AccessFirst-principles high-pressure unreacted equation of state and heat of formation of crystal 2,6-diamino-3, 5-dinitropyrazine-1-oxide (LLM-105)
Author(s) -
M. Riad Manaa,
IFeng W. Kuo,
Laurence E. Fried
Publication year - 2014
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.4891933
Subject(s) - bulk modulus , density functional theory , thermodynamics , crystal structure , crystal (programming language) , chemistry , heat capacity , lattice energy , intermolecular force , oxide , band gap , materials science , crystallography , computational chemistry , molecule , physics , organic chemistry , computer science , programming language , optoelectronics
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