The Role of Radical Bridges in Polynuclear Single-Molecule Magnets

Employing radical bridges between anisotropic metal ions has been a viable route to achieve high-performance single-molecule magnets (SMMs). While the bridges have been mainly considered for their ability to promote exchange interactions, the crystal-field effect arising from them has not been taken into account explicitly. This lack of consideration may distort the understanding and limit the development of the entire family. To shed light on this aspect, herein we report a theoretical investigation of a series of N -radical-bridged diterbium complexes. It is found that while promoting strong exchange coupling between the terbium ions, the N -radical induces a crystal field that interferes destructively with that of the outer ligands, and thus reduces the overall SMM behavior. Based on the theoretical results, we conclude that the SMM behavior in this series could be further maximized if the crystal field of the outer ligands is designed to be collinear with that of the radical bridge. This conclusion can be generalized to all exchange-coupled SMMs.     

What is the optimal cutoff surface for ore bodies with more than one mineral?

In mine planning problems, cutoff grade optimization defines a threshold at every time period such that material above this value is processed, and the rest is considered waste. In orebodies with multiple minerals, which occur in practice, the natural extension is to consider a cutoff surface. We show that in two dimensions the optimal solution is a line, and in n dimensions it is a hyperplane.     

团簇Co3FeP异构化反应的热力学与动力学研究

为了寻找团簇Co₃FeP的稳定性、结构和内部作用力等规律，利用密度泛函理论，在B3LYP/Lanl2dz的量化水平下对团簇Co₃FeP进行理论计算，得到5种优化构型，并从化学反应热力学与动力学的角度对其异构化反应中的反应物、过渡态和生成物进行了讨论分析。结果表明，所有构型均为C1对称且构型的空间结构对其熵值有影响；构型的稳定性主要由金属原子与非金属原子所决定，并且在常温常压下构型1^（3）、2^（3）和3^（3）可以稳定存在，是大部分异构化反应的最终产物。因此，在实际材料的开发中，不仅需要注意金属原子与非金属原子之间的作用力以确保构型的稳定性，还应首先考虑对稳定构型1^（3）、2^（3）和3^（3）进行相关研究。     

基于深度学习的中医古文献临床经验抽取

中医古文献蕴藏着丰富的临床经验，是古代中医在行医过程中对临床诊疗的经验性总结，体现了中医学形成和发展的理论框架和思想基础.然而这些宝贵的临床经验不仅量大，而且分散在不同的文献中，使得中医从业者手工很难快速全面地获取它们，文献检索工具也只能提供文档级别的信息筛选，无法为这种细粒度的信息获取提供支持.此外，古汉语相对于现代汉语的不同特点也限制了主流文本分析工具的使用效果.为此本文提出面向临床经验获取的中医古文献信息抽取任务，用于识别古文献中描述临床经验的文本片段，手工标注了样本数据用于这种抽取模型的训练和测试，并设计了基于深度学习的序列标注器用于完成该任务.考虑到标注数据量小可能带来的过度拟合问题，本文引入对抗训练和虚拟对抗训练来增强模型的泛化能力.一系列充分的实验验证了模型的有效性，表明利用信息抽取技术从古文献获取中医临床经验具有可行性，为这一新的信息抽取任务提供了有希望的研究基线和可复用的标注数据集.     

The Picone identity: A device to get optimal uniqueness results and global dynamics in Population Dynamics

This paper infers from a generalized Picone identity the uniqueness of the stable positive solution for a class of semilinear equations of superlinear indefinite type, as well as the uniqueness and global attractivity of the coexistence state in two generalized diffusive prototypes of the symbiotic and competing species models of Lotka–Volterra. The optimality of these uniqueness theorems reveals the tremendous strength of the Picone identity.     

Differentiable spaces that are subcartesian

We show that the differential structure of the orbit space of a proper action of a Lie group on a smooth manifold is weakly reflexive. This implies that the orbit space is a differentiable space in the sense of Smith, which ensures that the orbit space has an exterior algebra of differential forms, that satisfies Smith’s version of de Rham’s theorem. Because the orbit space is a locally closed subcartesian space, it has vector fields and their flows.     

Collective Strategy Condensation: When Envy Splits Societies

Human societies are characterized by three constituent features, besides others. (A) Options, as for jobs and societal positions, differ with respect to their associated monetary and non-monetary payoffs. (B) Competition leads to reduced payoffs when individuals compete for the same option as others. (C) People care about how they are doing relatively to others. The latter trait—the propensity to compare one’s own success with that of others—expresses itself as envy. It is shown that the combination of (A)–(C) leads to spontaneous class stratification. Societies of agents split endogenously into two social classes, an upper and a lower class, when envy becomes relevant. A comprehensive analysis of the Nash equilibria characterizing a basic reference game is presented. Class separation is due to the condensation of the strategies of lower-class agents, which play an identical mixed strategy. Upper-class agents do not condense, following individualist pure strategies. The model and results are size-consistent, holding for arbitrary large numbers of agents and options. Analytic results are confirmed by extensive numerical simulations. An analogy to interacting confined classical particles is discussed.