Theoretical prediction of heats of sublimation of energetic materials using pseudo-atomic orbital density functional theory calculations

Propellants, Explosives, Pyrotechnics

Volumn 32, Issue 4, 2007, Pages 331-337

  Hu, Anguang ^a   Larade, Brian ^a   Dudiy, Sergey ^a   Abou Rachid, Hakima ^b   Lussier, Louis Simon ^b   Guo, Hong ^c  

^a INSTITUTE FOR RESEARCH IN IMMUNOLOGY AND CANCER   (Canada)

^b DEFENCE RESEARCH AND DEVELOPMENT CANADA   (Canada)

^c MCGILL UNIVERSITY   (Canada)

Author keywords

DFT; Energetic materials; First principles; Heats of sublimation; Numerical atomic orbitals; Politzer theory; Pseudopotential

Indexed keywords

CHARGE DENSITY; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; MATHEMATICAL MODELS; MOLECULAR STRUCTURE;

HEATS OF SUBLIMATION; NUMERICAL ATOMIC ORBITALS; POLITZER THEORY;

EXPLOSIVES;

EID: 34548378646     PISSN: 07213115     EISSN: 15214087     Source Type: Journal    
DOI: 10.1002/prep.200700037     Document Type: Article

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