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Volumn 100, Issue 8, 1996, Pages 1350-1354

Computer simulation of crystal structures and elastic properties of cellulose

Author keywords

Computer Experiments; Molecular Structure; Statistical Mechanics

Indexed keywords


EID: 0001592433     PISSN: 0940483X     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article
Times cited : (45)

References (35)
  • 27
    • 33646940227 scopus 로고    scopus 로고
    • note
    • All Simulations were carried out using a Molecular-Dynamics program developed in the Authors group. A Charmm22 force field, modified for the demands of carbohydrates was used. The parameterization is based on high level ab initio calculations (MP2/6-311+G(2d,2p)//6-31G**)) of fragment molecules [28]. Good agreement of the modified force field and ab initio is achieved. For all investigated molecules the results of the modified force field and ab initio are compared. A complete listing of the ab initio data is included in Ref. [29].


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.