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  “pcm模型”译为未确定词的双语例句
     In the calculation of solvent effect, we have compared the results calculated by the Polarized Continuum Model (PCM) with the ones calculated by the Self-consistent Isodensity Polarized Continuum Model (SCI-PCM) and have found the results calculated by the PCM are in more agreement with the experimental data.
     为了探讨溶剂化效应,本文研究了极化连续介质模型(PCM)和自洽等密度模型(SCI-PCM)对计算结果的影响。 计算结果表明PCM模型的计算值与实验值更为接近。
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     Then excited states of compounds in different solvents have been calculated by PCM.
     用PCM模型在不同极性溶剂条件下对化合物激发态进行计算。
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     This paper discusses an experimental firewall's architecture and implementation. It is based on the PCM security model and filter the packets according to the IP packets'route.
     介绍了一种实验性的防火墙系统,与传统设计不同之处是其基于PCM模型,可以将每次网络服务请求的IP数据包的路由作为包过滤的根据。
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     This improved mixing dielectric model yields an excellent fit to measured data.
     模型
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     Obviously, EVA model turns out a scientific appraisals to motivate the managers.
     该模型为:
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     Multivariate Regression Model of PCM Parameters and Its Application
     PCM参数的多元回归模型及其应用
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     Application of Two-Path Model in Analyzing PCM/FM Reentry Remote Sensing Systems
     双径模型PCM/FM再入遥测系统分析中的应用
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  pcm model
TDDFT approach with the PCM model was performed to predict the emission spectra properties of 1-3 in CH2Cl2 solution.
      
Gas-phase calculations were performed at the HF/6-31G(d) and MP2/6-31G(d) levels of theory, whereas calculations in the aqueous solution phase were performed using the PCM model with the 6-31G(d) basis set.
      
pKa calculations using the PCM model indicated that both molecules are more acidic in the enol form.
      
The chondrocyte is modeled as an ideal osmometer and the PCM model is formulated using triphasic mixture theory.
      
This concept has been extended to obtain regional chemical potential values within C-PCM model for polyatomic molecules.
      
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This paper discusses an experimental firewall's architecture and implementation. It is based on the PCM security model and filter the packets according to the IP packets'route. Its advantage is to reduce the possibility of spoofing and using of untrusted network routes.

介绍了一种实验性的防火墙系统,与传统设计不同之处是其基于PCM模型,可以将每次网络服务请求的IP数据包的路由作为包过滤的根据。这有助于减少防火墙被欺骗的可能性,并在一定程度上避免了外部客户机使用不可信的路由。

The mechanism of the tautomerization of nitromethane to formaldoxime in aqueous solution has been investigated at the level of B3LYP/6-311++G** using the supramolecular/continuum model. Calcu-lated results indicate that the isomerization of nitromethane to more stable trans-formaldoxime can proceed via two different reaction channels, but the favorable reaction pathway in aqueous is different from the one in the gas phase. It is more favorable that the tautomeric reaction involves the formation of cis-formaldoxime...

The mechanism of the tautomerization of nitromethane to formaldoxime in aqueous solution has been investigated at the level of B3LYP/6-311++G** using the supramolecular/continuum model. Calcu-lated results indicate that the isomerization of nitromethane to more stable trans-formaldoxime can proceed via two different reaction channels, but the favorable reaction pathway in aqueous is different from the one in the gas phase. It is more favorable that the tautomeric reaction involves the formation of cis-formaldoxime and a subsequent rotation about the N—O bond to form the trans-formaldoxime in aqueous solution. More-over, the activation energies were reduced from 240.6 and 196.2 kJ/mol in the gas phase to 61.7 and 92.1 kJ/mol in aqueous solution, respectively, due to the catalysis of water.

采用超分子-连续介质(PCM)模型,在密度泛函B3LYP/6-311++G**水平上对水溶液中亚硝基甲烷异构化反应的机理进行了理论研究.结果表明,在水溶液中亚硝基甲烷可以通过两条反应途径(I和II)经质子迁移得到更稳定的重排产物——反式甲醛肟,但优势反应途径与在气相反应不同.在水溶液中亚硝基甲烷异构化反应最有可能的途径I是通过氢迁移先生成顺式甲醛肟,然后绕N—O键旋转生成更稳定的反式甲醛肟.并且由于水分子的催化作用使得反应活化能从气相中240.6和196.2kJ/mol分别降低至水溶液中的61.7和92.1kJ/mol.

 
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