Predicting Raman spectra using density functional theory

Applied Spectroscopy

Volumn 63, Issue 7, 2009, Pages 733-741

  Fairchild, Steven Z ^a   Bradshaw, Charles F ^a   Su, Wansheng ^a   Guharay, Samar K ^a  

^a MITRE CORPORATION   (United States)

Author keywords

Density functional theory; DFT; Earth mover's distance; Explosives; Raman spectra prediction; Weighted cross correlation average

Indexed keywords

BASIS SETS; BEST MATCH; CROSS CORRELATIONS; DFT; DIFFUSE FUNCTIONS; EARTH MOVER'S DISTANCE; EXCHANGE-CORRELATION FUNCTIONALS; MOLECULAR SPECTRA; POLARIZATION FUNCTIONS; QUANTUM MECHANICAL METHOD; RAMAN SPECTRA; RAMAN SPECTRA PREDICTION; RAPID DEVELOPMENT; ROOT MEAN SQUARE ERRORS; SPECTRAL SIMILARITY; WEIGHTED CROSS-CORRELATION AVERAGE;

BLOCK CODES; CORRELATION METHODS; MASS SPECTROMETRY; MEAN SQUARE ERROR; MOLECULAR SPECTROSCOPY; MOLECULES; NITRATION; PROBABILITY DENSITY FUNCTION; RAMAN SCATTERING; RAMAN SPECTROSCOPY; SET THEORY;

DENSITY FUNCTIONAL THEORY;

EID: 68349089059     PISSN: 00037028     EISSN: None     Source Type: Journal    
DOI: 10.1366/000370209788700991     Document Type: Article

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