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Volumn 16, Issue 26, 2014, Pages 5905-5916

Toward low-sensitive and high-energetic co-crystal II: Structural, electronic and energetic features of CL-20 polymorphs and the observed CL-20-based energetic-energetic co-crystals

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EID: 84902477921     PISSN: None     EISSN: 14668033     Source Type: Journal    
DOI: 10.1039/c4ce00584h     Document Type: Article
Times cited : (104)

References (37)
  • 36
    • 79952312360 scopus 로고    scopus 로고
    • The density functional theory of Becke's three-parameter hybrid functional with additional correlation corrections (B3LYP) and the 6-311G(d, p) basis set were adopted to calculate ESP. ESP can describe the electrostatic distribution in an entire molecule. The sign of ESP in any given region depends upon whether the positive contribution of the nuclei or the negative one of the electrons dominates there. The ESP on an isosurface of electron density (ρ) of 0.001 au was shown using Molekel 5.4 (Ugo Varetto, MOLEKEL 5.4, Swiss National Supercomputing Centre: Lugano (Switzerland)).
    • M. Mohammad A. Alhalaweh S. Velaga Int. J. Pharm. 2011 407 63
    • (2011) Int. J. Pharm. , vol.407 , pp. 63
    • Mohammad, M.1    Alhalaweh, A.2    Velaga, S.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.