必应词典为您提供ief-pcm的释义,网络释义: 等电聚焦连续极化;连续介质模型;
Three-dimensional structures of 62 polychlorinated biphenyl (PCB) congeners were optimized with the integral equation formalism polarizable continuum model (IEF-PCM) in combination with the density functional theory (DFT) method at 6-31G(d) level. By applying support vector machine (SVM) algorithm,...
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我们采用密度泛函理论和等电聚焦连续极化(IEF-PCM)溶剂化模型研究了trans-PdCl2L2(L:2-羟基 …www.whxb.pku.edu.cn|基于2个网页 2. 连续介质模型 ...苯并咪唑(MBI)的真空结构进行优化,然后采用积分连续介质模型(IEF-PCM)进一步优化它们及其相应离子在水溶液(介电常数为…www.cnki.com.cn|基于1 个网页...
IEF PCMsolvent parametersN-methylpyrrolidoneacidity indexTheoretical modelling of N-methylpyrrolidone (NMP) solutions, using a polarisable continuum model (IEFPCM), has been carried out with the aim to find the optimal value of a model parameter, a so-called scaling factor (α) for NMP, which ...
Livotto,Hubert Stassen.Solvation of monovalent anions in acetonitrile and N , N -dimethylformamide: Parameterization of the IEF-PCM model[J]. Chemical Physics .2006(1)Elvis S. Böes,Paolo R. Livotto,Hubert Stassen. Solvation of monovalent anions in acetonitrile and N , N -...
Boes, E.S., Livotto, P.R., Stassen, H., "Solvation of monovalent anions in acetonitrile and N,N- dimethylformamide: Parameterization of the IEF-PCM model," Chemical Physics, 331, 2006, 142-158.Elvis S. Böes,Paolo R. Livotto,Hubert Stassen.Solvation of monovalent anions in ...
Electron Correlation EffectQuadratic Response FunctionInclude Electron Correlation EffectWe present the first theoretical investigation of solvent effects on the Faraday ${mathcal{B}}$ term of magnetic circular dichroism (MCD) at the density–functional level of theory. In our model, the solvent is ...
Ar and Kr matrix effect on the geometry and Cl–H stretching (ν s (Cl–H)) and librational (ν l (Cl–H)) frequencies of the hydrogen-bonded complex Cl–H···NH3 are simulated within the framework of polarizable continuum model with integral equation formalism (IEF-PCM) at B3LYP ...