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Volumn 95, Issue 14, 2009, Pages

Strain-relief pattern as guide for the formation of surface-supported bimolecular nanoribbons

Author keywords

[No Author keywords available]

Indexed keywords

END-GROUP FUNCTIONALITY; INTERMOLECULAR HYDROGEN; MOLECULAR BUILDING BLOCKS; NANORIBBONS; RELIEF PATTERNS; SITE-SPECIFIC;

EID: 70349904275     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3240891     Document Type: Article
Times cited : (9)

References (22)
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    • Noncovalent synthesis using hydrogen bonding
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    • Calculations for heteromolecular pairs and ribbons have been performed using the AMBER force-field [, 0002-7863, ()] as integrated in HyperChem 7.5 (Hypercube Inc., 1115 NW 4th Street, Gainesville, Florida 32601). In a first steall molecules involved in the calculations are relaxed individually at the AM1 level of theory (Ref.). Then for each configuration of the molecules the charge distribution is calculated using AM1, followed by the AMBER force-field calculation for the total energy. All calculations have been performed for gas-phase interactions with the effect of the surface being accounted for by forcing molecules to lie within the same plane. 10.1021/ja00124a002
    • Calculations for heteromolecular pairs and ribbons have been performed using the AMBER force-field [W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 0002-7863 117, 5179 (1995)] as integrated in HyperChem 7.5 (Hypercube Inc., 1115 NW 4th Street, Gainesville, Florida 32601). In a first step all molecules involved in the calculations are relaxed individually at the AM1 level of theory (Ref.). Then for each configuration of the molecules the charge distribution is calculated using AM1, followed by the AMBER force-field calculation for the total energy. All calculations have been performed for gas-phase interactions with the effect of the surface being accounted for by forcing molecules to lie within the same plane. 10.1021/ja00124a002
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.