Structural and thermochemical properties, and energetics of C8(NO2)8 and C20(NO2)4n (n = 0-4)

Computational Materials Science

Volumn 46, Issue 4, 2009, Pages 849-853

  Peköz, Rengin ^a   Erkoç, Şakir ^a  

^a MIDDLE EAST TECHNICAL UNIVERSITY   (Turkey)

Author keywords

Nitrides; Quantum chemical calculations; Thermodynamic properties

Indexed keywords

BASIS SETS; DENSITY FUNCTIONAL THEORY CALCULATIONS; GEOMETRIC STRUCTURE; QUANTUM CHEMICAL CALCULATIONS; THERMOCHEMICAL PROPERTIES; VIBRATIONAL FREQUENCIES;

ELECTRONIC PROPERTIES; ENTHALPY; NITRIDES; QUANTUM CHEMISTRY; THERMODYNAMICS; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 70249096261     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2009.04.020     Document Type: Article

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