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Volumn 457, Issue 1-3, 2008, Pages 26-30
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Potential of mean force calculations using ab initio tight-binding molecular dynamics: Application to N-NO2 bond dissociation in DMNA and HMX
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Author keywords
[No Author keywords available]
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Indexed keywords
BINDING ENERGY;
BOND STRENGTH (CHEMICAL);
DISSOCIATION;
MOLECULAR ORBITALS;
REACTION RATES;
BOND DISSOCIATION;
HISTOGRAM ANALYSIS;
REACTION PATHWAYS;
TIGHT-BINDING MOLECULAR DYNAMICS;
MOLECULAR DYNAMICS;
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EID: 43549112047
PISSN: 00092614
EISSN: None
Source Type: Journal
DOI: 10.1016/j.cplett.2008.03.064 Document Type: Article |
Times cited : (10)
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References (31)
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