PSC词汇、语法评定与语用原则

普通话水平测试中涉及词汇、语法的考核内容，测评争议一直较大，不少测试员对词汇、语法的评判感到难于把握，在一定程度上影响了测试的信度和效度。所以，应对测试中词汇、语法评定的若干问题进行思考和分析，提出词汇、语法评定的相关语用原则，以对词汇、语法的评判提供参考。     

物流中心DRP应用探讨

DRP是MBP在流通领域的应用，概述了DRP的发展过程，介绍了物流中心DRP的原理及其运作过程，最后对物流中心DRP应用进行了举例说明。     

市场经济条件下的土地收购价格确定原则和方法初步研究

文章提出了市场经济条件下土地收购价格评估的三个基本原则及评估的基本思路     

Cr掺杂闪锌矿AlP半导体的电子结构及磁性研究

在共轭梯度近似（GGA）下，采用基于密度泛函理论的第一性原理平面波赝势方法，对Cr掺杂闪锌矿AlP半导体的基态电子结构和磁性进行研究．结果发现，Al0.5Cr0.5P体系具有显著的半金属特征，晶胞总磁矩为3μB／Cr．这对在半导体工业中实现自旋载流子注入具有一定的理论价值。     

Mg2Si化合物在静水压下的电子输运性能研究

本文基于第一性原理采用全电势线性缀加平面波方法和波尔兹曼理论运算了在静水压下Mg₂Si的电子和热电性能. 研究发现, 对于n型载流子控制Mg₂Si输运性质, 应变达到0.02时, 室温情况下, 热电性能参数得到了明显提高, 其塞贝克系数增幅为26%, 功率因数增幅47%; 高温时, 功率因数增幅45%. 而对于主要载流子为空穴时, 其热电系数最值出现在应变为0.01时. 但其数值与未施加静水压的结构相比提高不多, 表明对于p型Mg₂Si半导体应变对其输运性能的影响不大. 并且结合电子能带结构图解释这些现象.     

Hybrid density functional study of optically active Er3+ centers in GaN

Understanding the luminescence of GaN doped with erbium (Er) requires a detailed knowledge of the interaction between the rare‐earth dopant and the nitride host, including intrinsic defects and other impurities that may be present in the host material. We address this problem through a first‐principles hybrid density functional study of the structure, energetics, and transition levels of the Er impurity and its complexes with N and Ga vacancies, substitutional C and O impurities, and H interstitials in wurtzite GaN. We find that, in the interior of the material, Er_Ga is the dominant Er³⁺ center with a formation energy of 1.55 eV, Er_Ga–V_N possesses a deep donor level at 0.61 eV which can assist in the transfer of energy to the 4f ‐electron core. Multiple optically active Er³⁺ centers are possible in Er‐doped GaN. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

杂质对Nb2GeC性质影响的第一性原理研究

为进一步研究Nb₂GeC在辐照环境中的稳定性, 本文研究了O, H和He杂质在Nb₂GeC中的稳定情况. 所有杂质的研究都是从替代和间隙两个方面来进行的, 计算得到了替代和间隙的形成能, 存在替代和间隙时Nb₂GeC的晶格常数, 以及单胞体积, 并且与完美的晶胞进行了比较. 此外, 通过电荷密度分布和Mulliken 布居, 分析了O, H, He杂质对Nb₂GeC 的电子性质的影响.     

第一性原理对XMgn(X=K, Na, n=1-12)团簇结构与性质的研究

本文基于第一性原理的广义梯度近似GGA下对XMgn(X=K, Na, n=1-12)团簇的结构与性质进行了研究. 通过对结构、束缚能、二阶能量差分和劈裂能的分析发现: KMgn (n=1-12) 团簇在n>5时, 其几何结构转变为笼状; 在n=12时, K原子进入到团簇的内部且呈逃逸的趋势; KMgn (n=1-12)团簇的相对稳定性在n=6,9时增强; 对于NaMgn (n=1-12) 团簇, 在n<6时,团簇的结构相对简单; 在n大于等于6时,团簇的结构呈现出比较复杂的立体结构; NaMgn (n=1-12)团簇在n=6,9时团簇的相对稳定性增强; 最后对比分析KMgn , NaMgn (n=1-12)的二阶能量差分和劈裂能发现; 在n=6时,两种团簇的相对稳定性都较强,但KMg6团簇的稳定性优于NaMg6团簇.     

Nonfitting protein–ligand interaction scoring function based on first‐principles theoretical chemistry methods: Development and application on kinase inhibitors

Targeted therapy is currently a hot topic in the fields of cancer research and drug design. An important requirement for this approach is the development of potent and selective inhibitors for the identified target protein. However, current ways to estimate inhibitor efficacy rely on empirical protein–ligand interaction scoring functions which, suffering from their heavy parameterizations, often lead to a low accuracy. In this work, we develop a nonfitting scoring function, which consists of three terms: (1) gas‐phase protein‐ligand binding enthalpy obtained by the eXtended ONIOM hybrid method based on an integration of density functional theory (DFT) methods (XYG3 and ωB97X‐D) and the semiempirical PM6 method, (2) solvation free energy based on DFT‐SMD solvation model, and (3) entropy effect estimated by using DFT frequency analysis. The new scoring function is tested on a cyclin‐dependent kinase 2 (CDK2) inhibitor database including 76 CDK2 protein inhibitors and a p21‐activated kinase 1 (PAK1) inhibitor database including 20 organometallic PAK1 protein inhibitors. From the results, good correlations are found between the calculated scores and the experimental inhibitor efficacies with the square of correlation coefficient R² of 0.76–0.88. This suggests a good predictive power of this scoring function. To the best of our knowledge, this is the first high level theory‐based nonfitting scoring function with such a good level of performance. This scoring function is recommended to be used in the final screening of lead structure derivatives. © 2013 Wiley Periodicals, Inc.     

How not to develop a quantitative structure–activity or structure–property relationship (QSAR/QSPR)

Although thousands of quantitative structure–activity and structure–property relationships (QSARs/QSPRs) have been published, as well as numerous papers on the correct procedures for QSAR/QSPR analysis, many analyses are still carried out incorrectly, or in a less than satisfactory manner. We have identified 21 types of error that continue to be perpetrated in the QSAR/QSPR literature, and each of these is discussed, with examples (including some of our own). Where appropriate, we make recommendations for avoiding errors and for improving and enhancing QSAR/QSPR analyses.