Vibrational averaging of the chemical shift in crystalline α-glycine

Journal of Computational Chemistry

Volumn 33, Issue 10, 2012, Pages 1080-1089

  Dračínský, Martin ^a   Bouř, Petr ^a  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

Author keywords

DFT; lycine crystal; NMR shielding; temperature dependences; vibrational averaging

Indexed keywords

ANHARMONIC; BORN-OPPENHEIMER MOLECULAR DYNAMICS; CRYSTAL CELLS; DFT; DFT LEVELS; EXPERIMENTAL DATA; FIRST DERIVATIVE; ISOTROPIC SHIELDING; MOLECULAR MOTIONS; NMR SHIELDING; NUCLEAR MOTIONS; PERIODIC BOUNDARY CONDITIONS; PLANE WAVE DENSITY FUNCTIONAL THEORY; SECOND DERIVATIVES; SIMULATED DATA; STRETCHING MODES; SYSTEM DYNAMICS; TEMPERATURE DEPENDENCE; TEMPERATURE DEPENDENCES; TEMPERATURE DEPENDENCIES; TEMPERATURE EXCITATION; VIBRATIONAL AVERAGING; VIBRATIONAL CONFIGURATION-INTERACTION; VIBRATIONAL CONTRIBUTIONS; VIBRATIONAL CORRECTIONS; VIBRATIONAL MODES; VIBRATIONAL QUANTA; VIBRATIONAL STATE;

AMINO ACIDS; MOLECULAR DYNAMICS; SHIELDING; TEMPERATURE DISTRIBUTION;

CHEMICAL SHIFT;

GLYCINE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CRYSTALLIZATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY;

CRYSTALLIZATION; GLYCINE; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; QUANTUM THEORY; SPECTRUM ANALYSIS, RAMAN;

EID: 84858336739     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.22940     Document Type: Article

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