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Volumn 129, Issue 29, 2007, Pages 8932-8933

Resolving structures from powders by NMR crystallography using combined proton spin diffusion and plane wave DFT calculations

Author keywords

[No Author keywords available]

Indexed keywords

ALANINE DERIVATIVE; ASPARTIC ACID DERIVATIVE; BETA ASPARTYLALANINE; UNCLASSIFIED DRUG;

EID: 34547469091     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja071829h     Document Type: Article
Times cited : (111)

References (23)
  • 13
    • 33644613761 scopus 로고    scopus 로고
    • and references therein
    • Harris, R. K. Analyst 2006, 131, 351 and references therein.
    • (2006) Analyst , vol.131 , pp. 351
    • Harris, R.K.1
  • 19
    • 34547425418 scopus 로고    scopus 로고
    • Note that in this and many other X-ray structures the proton positions were originally placed according to canonical geometries. A better way to place the protons is to relax their positions with DFT. This has recently repeatedly been shown to give better agreement with experiment and is what we have done here
    • Note that in this and many other X-ray structures the proton positions were originally placed according to canonical geometries. A better way to place the protons is to relax their positions with DFT. This has recently repeatedly been shown to give better agreement with experiment and is what we have done here.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.