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The bond rotational energy landscapes of polylactide (PLA) oligomers were estimated using electron density functional theory (DFT) at the B3LYP/6-31G** level, both in vacuo and with a self-consistent reaction field (SCRF) method to simulate the electronic environment within the condensed phase. The SCRF method was evaluated for application to polymeric systems, and we demonstrate the difficulties involved in applying the method to bulk amorphous polymers with specific attention to the selection of the solvent probe radius. In addition, rotational isomeric states (RIS) calculations were performed, showing the effect of accounting for the bulk phase reaction field on the bond rotational energetics and characteristic ratio. We conclude that present methods of accounting for bulk environments in electronic structure calculations are not well suited for use with polymeric systems, and the development of improved methods is needed in this area. 相似文献
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Abbott T Akiba Y Alburger D Beavis D Betts RR Birstein L Bloomer MA Bond PD Chasman C Chu YY Cole BA Costales JB Crawford HJ Cumming JB Debbe R Duek E Engelage J Fung SY Grodzins L Gushue S Hamagaki H Hansen O Hayashi S Homma S Huang HZ Ikeda Y Katcoff S Kaufman S Kimura K Kitamura K Kurita K Ledoux RJ Levine MJ Miake Y Morse RJ Nagamiya S Olness J Parsons CG Remsberg LP Sarabura M Shor A Stankus P Steadman SG Stephans GS Sugitate T Tannenbaum MJ Torikoshi M van Dijk JH Videbaek F Vient M 《Physical review letters》1990,64(8):847-850
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Verheijen JC Deiman BA Yeheskiely E van Der Marel GA van Boom JH 《Angewandte Chemie (International ed. in English)》2000,39(2):369-372
The introduction of a urea bond linking a protected diethylenetriamine (DETA) unit and the terminal amino group of a resin-bound peptide nucleic acid (PNA) decamer gave access to a PNA - DETA adduct (shown here), which hydrolyzed the target 25-mer RNA rapidly and sequence specifically. 相似文献
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