Density functional study on the derivatives of purine

Journal of Molecular Modeling

Volumn 18, Issue 8, 2012, Pages 3501-3506

  Chi, Wei Jie ^a   Li, Lu Lin ^a   Li, Bu Tong ^a   Wu, Hai Shun ^a  

^a SHANXI NORMAL UNIVERSITY   (China)

Author keywords

Bond dissociation energy; Density functional theory; Detonation properties; Heats of formation; Isodesmic reaction

Indexed keywords

CYCLONITE; CYCLOTETRAMETHYLENETETRANITRAMINE; FUNCTIONAL GROUP; PURINE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL REACTION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DETONATION PRESSURE; HEAT OF FORMATION; PRESSURE; PRIORITY JOURNAL;

ALGORITHMS; COMPUTER SIMULATION; EXPLOSIVE AGENTS; HYDROGEN BONDING; MODELS, MOLECULAR; PURINES; QUANTUM THEORY; THERMODYNAMICS;

EID: 84864704517     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1359-6     Document Type: Article

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