排序方式: 共有43条查询结果,搜索用时 46 毫秒
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Amy J. Austin Michael J. Frisch John A. Montgomery George A. Petersson 《Theoretical chemistry accounts》2002,107(3):180-186
An overlap criterion is defined that connects the identification of core orbitals in a molecular system, which can be problematic,
to that in isolated atoms, which is well defined. This approach has been tested on a variety of troublesome systems that have
been identified in the literature, including molecules containing third-row main-group elements, and is shown to remove errors
of up to 100 kcal/mol arising from an inconsistent treatment of core orbitals at different locations on a potential-energy
surface. For some systems and choices of core orbitals, errors as large as 19 kcal/mol can be introduced even when consistent
sets of orbitals are frozen, and the new method is shown to identify these cases of substantial core–valence mixing. Finally,
even when there is limited core–valence mixing, the frozen-core approximation can introduce errors of more than 5 kcal/mol,
which is much larger than the presumed accuracy of models such as G2 and CBS-QB3. The source of these errors includes interatomic
core–core and core–valence dispersion forces.
Received: 31 August 2001 / Accepted: 11 October 2001 / Published online: 9 January 2002 相似文献
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本文讨论如下抛物型Monge-Ampere方程的第一初边值问题-ut+det1/n D2u=g(χ,t),(χ,t)∈Q=Ω×(0,T),u= (χ,t),(χ,t)∈ pQ,其中Ω为Rn中有界凸集.证明了在更一般的结构条件下[3,7]的结果仍然成立.证明中重要的一点是在Rn × R中非柱型域上“冻结问题”的可解性. 相似文献
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B.Narasimhulu Naidu Wenying Li Margaret E. Sorenson Timothy P. Connolly John A. Wichtowski Yunhui Zhang Oak K. Kim John D. Matiskella Kin S. Lam Joanne J. Bronson Yasutsugu Ueda 《Tetrahedron letters》2004,45(5):1059-1063
Nocathiacins are densely functionalized cyclic thiazolyl peptide natural products with potent in vitro and in vivo antibacterial activity against a variety of gram-positive bacteria, including a number of multiple drug-resistant strains. Attempts to prepare Michael adducts using known conditions resulted in the formation of complex mixture of products. In order to overcome this problem, we developed unique conditions in which Michael addition of amine and thiol nucleophiles to the dehydroalanine moiety of nocathiacins was successfully achieved in frozen water. Under these conditions, the Michael addition was highly chemoselective, very efficient and provided good isolated yields of the desired products. 相似文献
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为电子显微分析提供一种制备新鲜植物样品的方法,样品经过琼脂包埋,冷冻断裂,真空干燥处理,完好地保持了植物原来的自然结构,化学成分以及他们的对应关系。 相似文献
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Bastakoti BP Guragain S Yokoyama Y Yusa S Nakashima K 《Colloids and surfaces. B, Biointerfaces》2011,88(2):734-740
A cationic antidepressant drug, amitriptylene (AMT), was successfully incorporated into core-shell-corona micelles of poly[styrene-b-sodium 2-(acrylamido)-2-methyl-1-propanesulfonate-b-ethylene oxide] (PS-b-PAMPS-b-PEO). Zeta-potential measurements revealed that both electrostatic and hydrophobic interactions contributed to the binding of the drug to the polymer. The AMT/PS-b-PAMPS-b-PEO nanocomplexes were characterized by dynamic light scattering, scanning electron microscopy, and transmission electron microscopy. The hydrodynamic diameter of the AMT loaded nanocomplexes decreased from 80 to 40nm depending on the amount of the drug loaded on the polymer. This is attributed to the cancellation of the negative charge of the PAMPS group by the cationic drug. The AMT/PS-b-PAMPS-b-PEO nanocomplexes were stable in aqueous solution exhibiting no aggregation or no precipitation for several months. Release of the AMT from the nanocomplexes was investigated in vitro in salt-free and 0.1M NaCl solutions. The drug was released faster in the 0.1M NaCl solution than in the salt-free solution. This is due to the shielding effect of the salt on the electrostatic interaction. However, in both cases, the drug release mainly occurs by the Fickian diffusion mechanism. 相似文献