Comparison study of exchange-correlation functionals on prediction of ground states and structural properties

Despite significant advances in first-principles calculation methods, there is no single exchange-correlation functional which predicts the ground state of materials without an error yet. We investigated how accurately ground states of binary semiconductors are described using 16 exchange-correlation functionals (with or without van der Waals corrections). LDA, PBEsol, SCAN (with or without rVV10 correction), and PBE with D3 van der Waals correction (zero or Becke-Johnson damping) show good predicting power. The lattice constants of stable phases were slightly better described by SCAN, PBEsol, PBE+D3 (Becke-Johnson damping), and MS2. We also propose a set of functionals to double-check the stability of new materials based on the majority vote.     

基于GA_XGBoost模型的大学生科研能力预测问题研究

科学评价大学生科研创新能力对我国科研水平的提高具有重要意义.采用机器学习模型来预测大学生科研能力可以起到良好的效果,提出一种GAXGBoost模型来实现对大学生的科研能力预测.此模型是以Xgboost算法为基础,然后充分利用遗传算法的全局搜索能力自动搜索Xgboost最优超参数,避免了人为经验调参不准确的缺陷,最后采用精英选择策略以此确保每一轮都是最佳的进化结果.通过分析表明,所采用的GAXGBoost模型在大学生科研能力预测的结果中具有很高的精度,将此模型与Logistic Regression、Random Forest、SVM等模型进行对比,GAXGBoost模型的预测精度最高.     

化学法改性煤沥青脱除苯并芘的研究

在管式反应器中采用苯甲酸、聚乙二醇、固体古马隆树脂（S）、液体古马隆树脂（L）为添加剂来降低煤沥青中有害物质苯并芘的含量，以期使得煤沥青可绿色化应用。采用紫外-可见分光光度计分析煤沥青中苯并芘含量。考察了反应温度、反应时间、添加剂添加量、催化剂等工艺条件对添加剂脱除煤沥青中苯并芘的影响。结果表明，不同工艺条件能降低煤沥青中苯并芘的含量。在优化条件下，不同添加剂对苯并芘脱除率由高到低依次为：液体古马隆树脂、聚乙二醇、苯甲酸和固体古马隆树脂。分析其反应机理，这与催化剂的酸性相关，发生亲电取代反应。结果表明，液体古马隆树脂（L）在催化剂存在下对煤沥青中苯并芘脱除率可达73.0%，显示了良好的应用前景。     

外部治理环境与公司绩效:代理成本的中介效应

中国经济发展过程中存在区域发展不平衡现象,这种不平衡现象对公司绩效产生了重要影响。基于2003-2015年沪、深两市A股上市公司数据,以管理费用率度量上市公司管理层与股东间的第一类代理成本,以其他应收款占比度量上市公司控股股东与中小股东之间的第二类代理成本,采用多元回归和中介效应检验程序,实证检验了外部治理环境通过两类代理成本的中介作用对上市公司绩效影响的内在机理。研究结果表明,外部治理环境的提升能够显著的降低两类代理成本,进而提高上市公司的绩效,两类代理成本在外部治理环境影响公司绩效的过程中发挥显著的部分中介作用。     

Identifying aspirin polymorphs from combined DFT-based crystal structure prediction and solid-state NMR

A combined experimental and computational approach was used to distinguish between different polymorphs of the pharmaceutical drug aspirin. This method involves the use of ab initio random structure searching (AIRSS), a density functional theory (DFT)-based crystal structure prediction method for the high-accuracy prediction of polymorphic structures, with DFT calculations of nuclear magnetic resonance (NMR) parameters and solid-state NMR experiments at natural abundance. AIRSS was used to predict the crystal structures of form-I and form-II of aspirin. The root-mean-square deviation between experimental and calculated ¹H chemical shifts was used to identify form-I as the polymorph present in the experimental sample, the selection being successful despite the large similarities between the molecular environments in the crystals of the two polymorphs.     

Evaluation of Charged Defect Energy in Two-Dimensional Semiconductors for Nanoelectronics: The WLZ Extrapolation Method

Defects play a central role in controlling the electronic properties of two-dimensional (2D) materials and realizing the industrialization of 2D electronics. However, the evaluation of charged defects in 2D materials within first-principles calculation is very challenging and has triggered a recent development of the WLZ (Wang, Li, Zhang) extrapolation method. This method lays the foundation of the theoretical evaluation of energies of charged defects in 2D materials within the first-principles framework. Herein, the vital role of defects for advancing 2D electronics is discussed, followed by an introduction of the fundamentals of the WLZ extrapolation method. The ionization energies (IEs) obtained by this method for defects in various 2D semiconductors are then reviewed and summarized. Finally, the unique defect physics in 2D dimensions including the dielectric environment effects, defect ionization process, and carrier transport mechanism captured with the WLZ extrapolation method are presented. As an efficient and reasonable evaluation of charged defects in 2D materials for nanoelectronics and other emerging applications, this work can be of benefit to the community.     

利用反预报方法从截面预言近滴线丰质子核的结合能

在Origin等数据处理软件中,当实验数据较少时,自由参数的不同初始化设置会导致较大的结果差异,这为物理结果的确定带来较大不确定性.通过最小二乘法分析了345MeV/u ~(78) Kr+~9Be反应中产生的丰质子同位素的截面和结合能,并得到线性回归方程.通过回归方程,利用结合能预报部分丰质子核素的截面,以及通过实验截面对近质子滴线核素的结合能进行反预报测量.这对于近质子滴线的丰质子核素实验测量具有较好的借鉴意义.     

多媒体网络环境下数学建模过程探讨

在社会高度信息化的今天 ,多媒体网络为学生的数学建模提供了一个应用现代信息技术的机会 .在多媒体网络环境下开展数学建模可以按照查阅资料 ,模型准备、模拟实验 ,建立模型、数学模型的解、实际问题的解、撰写论文 ,展示成果这样的步骤进行     

线性回归分析与能源需求预测

结合实例介绍了回归模型方法在能源预测中的应用，具体地讨论了最简单、最基本的直线回归模型结构及参数估计方法，对于其他一些曲线回归模型则可通过变量代换转化为直线回归模型。     

加强法制建设促进珠江上游经济环保整体发展

珠江上游南、北盘江流域水土流失严重，生态环境不断恶化，严重影响了该地区经济的可持续发展。法制建设在该地区环境保护中起着至关重要的作用，只有通过法律制度的不断创新和完善，才能为该地区的环境治理提供有效的法律保障，最终达到环境保护与经济发展的和谐统一。