University of Science and Technology Beijing

Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are: (1) Calculating and visualizing real space function, such as electrostatic potential and electron localization function at point, in a line, in a plane or in a spatial scope. (2) Population analysis. (3) Bond order analysis. (4) Orbital composition analysis. (5) Plot density-of-states and spectrum. (6) Topology analysis for electron density. Some other useful utilities involved in quantum chemistry studies are also provided. The built-in graph module enables the results of wavefunction analysis to be plotted directly or exported to high-quality graphic file. The program interface is very user-friendly and suitable for both research and teaching purpose. The code of Multiwfn is substantially optimized and parallelized. Its efficiency is demonstrated to be significantly higher than related programs with the same functions. Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn. The program is free of charge and open-source. Its precompiled file and source codes are available from http://multiwfn.codeplex.com.

The factors of the atomic size difference Delta and the enthalpy of mixing ΔHmix of the multi-component alloys were summarized from the literatures. The formation zones of solid-solution phases, intermediate phases, and bulk metallic glasses were determined and the validity was verified by experimental results. For forming the solid solution, the alloys should have high entropy of mixing, lower Delta, and not too negative and positive enthalpy of mixing.

Broadening the optical absorption of organic photovoltaic (OPV) materials by enhancing the intramolecular push-pull effect is a general and effective method to improve the power conversion efficiencies of OPV cells. However, in terms of the electron acceptors, the most common molecular design strategy of halogenation usually results in down-shifted molecular energy levels, thereby leading to decreased open-circuit voltages in the devices. Herein, we report a chlorinated non-fullerene acceptor, which exhibits an extended optical absorption and meanwhile displays a higher voltage than its fluorinated counterpart in the devices. This unexpected phenomenon can be ascribed to the reduced non-radiative energy loss (0.206 eV). Due to the simultaneously improved short-circuit current density and open-circuit voltage, a high efficiency of 16.5% is achieved. This study demonstrates that finely tuning the OPV materials to reduce the bandgap-voltage offset has great potential for boosting the efficiency.

The problem of session-based recommendation aims to predict user actions based on anonymous sessions. Previous methods model a session as a sequence and estimate user representations besides item representations to make recommendations. Though achieved promising results, they are insufficient to obtain accurate user vectors in sessions and neglect complex transitions of items. To obtain accurate item embedding and take complex transitions of items into account, we propose a novel method, i.e. Session-based Recommendation with Graph Neural Networks, SR-GNN for brevity. In the proposed method, session sequences are modeled as graphstructured data. Based on the session graph, GNN can capture complex transitions of items, which are difficult to be revealed by previous conventional sequential methods. Each session is then represented as the composition of the global preference and the current interest of that session using an attention network. Extensive experiments conducted on two real datasets show that SR-GNN evidently outperforms the state-of-the-art session-based recommendation methods consistently.

Study of flexible nanodielectric materials (FNDMs) with high permittivity is one of the most active academic research areas in advanced functional materials. FNDMs with excellent dielectric properties are demonstrated to show great promise as energy-storage dielectric layers in high-performance capacitors. These materials, in common, consist of nanoscale particles dispersed into a flexible polymer matrix so that both the physical/chemical characteristics of the nanoparticles and the interaction between the nanoparticles and the polymers have crucial effects on the microstructures and final properties. This review first outlines the crucial issues in the nanodielectric field and then focuses on recent remarkable research developments in the fabrication of FNDMs with special constitutents, molecular structures, and microstructures. Possible reasons for several persistent issues are analyzed and the general strategies to realize FNDMs with excellent integral properties are summarized. The review further highlights some exciting examples of these FNDMs for power-energy-storage applications.

This paper studies the tracking control problem for an uncertain n -link robot with full-state constraints. The rigid robotic manipulator is described as a multiinput and multioutput system. Adaptive neural network (NN) control for the robotic system with full-state constraints is designed. In the control design, the adaptive NNs are adopted to handle system uncertainties and disturbances. The Moore-Penrose inverse term is employed in order to prevent the violation of the full-state constraints. A barrier Lyapunov function is used to guarantee the uniform ultimate boundedness of the closed-loop system. The control performance of the closed-loop system is guaranteed by appropriately choosing the design parameters. Simulation studies are performed to illustrate the effectiveness of the proposed control.

ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTMicroRNA: Function, Detection, and BioanalysisHaifeng Dong†, Jianping Lei‡, Lin Ding‡, Yongqiang Wen†, Huangxian Ju*‡, and Xueji Zhang*†View Author Information† Research Center for Bioengineering and Sensing Technology, University of Science & Technology Beijing, Beijing 100083, P. R. China‡ State Key Laboratory of Analytical Chemistry for Life Science, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, P. R. China*E-mail: [email protected] (H.J.); [email protected] (X.Z.). Phone/fax: +86-25-83593593 (H.J.); +86 10 82376993 (X.Z.).Cite this: Chem. Rev. 2013, 113, 8, 6207–6233Publication Date (Web):May 22, 2013Publication History Received2 September 2012Published online22 May 2013Published inissue 14 August 2013https://pubs.acs.org/doi/10.1021/cr300362fhttps://doi.org/10.1021/cr300362freview-articleACS PublicationsCopyright © 2013 American Chemical SocietyRequest reuse permissionsArticle Views19218Altmetric-Citations973LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Assays,Cancer,Cells,Genetics,Probes Get e-Alerts

We develop an N-coordination strategy to design a robust CO2 reduction reaction (CO2RR) electrocatalyst with atomically dispersed Co–N5 site anchored on polymer-derived hollow N-doped porous carbon spheres. Our catalyst exhibits high selectivity for CO2RR with CO Faradaic efficiency (FECO) above 90% over a wide potential range from −0.57 to −0.88 V (the FECO exceeded 99% at −0.73 and −0.79 V). The CO current density and FECO remained nearly unchanged after electrolyzing 10 h, revealing remarkable stability. Experiments and density functional theory calculations demonstrate single-atom Co–N5 site is the dominating active center simultaneously for CO2 activation, the rapid formation of key intermediate COOH* as well as the desorption of CO.

Abstract Fluorine‐contained polymers, which have been widely used in highly efficient polymer solar cells (PSCs), are rather costly due to their complicated synthesis and low yields in the preparation of components. Here, the feasibility of replacing the critical fluorine substituents in high‐performance photovoltaic polymer donors with chlorine is demonstrated, and two polymeric donors, PBDB‐T‐2F and PBDB‐T‐2Cl, are synthesized and compared in parallel. The synthesis of PBDB‐T‐2Cl is much simpler than that of PBDB‐T‐2F. The two polymers have very similar optoelectronic and morphological properties, except the chlorinated polymer possess lower molecular energy levels than the fluorinated one. As a result, the PBDB‐T‐2Cl‐based PSCs exhibit higher open circuit voltage ( V oc ) than the PBDB‐T‐2F‐based devices, leading to an outstanding power conversion efficiency of over 14%. This work establishes a more economical design paradigm of replacing fluorine with chlorine for preparing highly efficient polymer donors.

Abstract Corrosion is a ubiquitous and costly problem for a variety of industries. Understanding and reducing the cost of corrosion remain primary interests for corrosion professionals and relevant asset owners. The present study summarises the findings that arose from the landmark “Study of Corrosion Status and Control Strategies in China”, a key consulting project of the Chinese Academy of Engineering in 2015, which sought to determine the national cost of corrosion and costs associated with representative industries in China. The study estimated that the cost of corrosion in China was approximately 2127.8 billion RMB (~ 310 billion USD), representing about 3.34% of the gross domestic product. The transportation and electronics industries were the two that generated the highest costs among all those surveyed. Based on the survey results, corrosion is a major and significant issue, with several key general strategies to reduce the cost of corrosion also outlined.

A ductile steel shows its strength Many industrial applications require materials to have high strength while remaining pliable, or ductile. However, the microstructure that increases strength tends to reduce ductility. He et al. used a processing mechanism to create a “forest” of line defects in manganese steel. This deformed and partitioned steel was produced by cold-rolling and low-temperature annealing and contained a dislocation network that improved both strength and ductility. Science , this issue p. 1029

Next-generation wireless networks are expected to support extremely high data rates and radically new applications, which require a new wireless radio technology paradigm. The challenge is that of assisting the radio in intelligent adaptive learning and decision making, so that the diverse requirements of next-generation wireless networks can be satisfied. Machine learning is one of the most promising artificial intelligence tools, conceived to support smart radio terminals. Future smart 5G mobile terminals are expected to autonomously access the most meritorious spectral bands with the aid of sophisticated spectral efficiency learning and inference, in order to control the transmission power, while relying on energy efficiency learning/inference and simultaneously adjusting the transmission protocols with the aid of quality of service learning/inference. Hence we briefly review the rudimentary concepts of machine learning and propose their employment in the compelling applications of 5G networks, including cognitive radios, massive MIMOs, femto/small cells, heterogeneous networks, smart grid, energy harvesting, device-todevice communications, and so on. Our goal is to assist the readers in refining the motivation, problem formulation, and methodology of powerful machine learning algorithms in the context of future networks in order to tap into hitherto unexplored applications and services.

-doped garnet phosphors. It will summarize previous research on the structural design and optical properties of garnet phosphors and also discuss future research opportunities in this field.

For forty years, there has been a widely held belief that over 2,000 years ago the Chinese Qin developed an advanced chromate conversion coating technology (CCC) to prevent metal corrosion. This belief was based on the detection of chromium traces on the surface of bronze weapons buried with the Chinese Terracotta Army, and the same weapons' very good preservation. We analysed weapons, lacquer and soils from the site, and conducted experimental replications of CCC and accelerated ageing. Our results show that surface chromium presence is correlated with artefact typology and uncorrelated with bronze preservation. Furthermore we show that the lacquer used to cover warriors and certain parts of weapons is rich in chromium, and we demonstrate that chromium on the metals is contamination from nearby lacquer after burial. The chromium anti-rust treatment theory should therefore be abandoned. The good metal preservation probably results from the moderately alkaline pH and very small particle size of the burial soil, in addition to bronze composition.

The strength-ductility trade-off has been a long-standing dilemma in materials science. This has limited the potential of many structural materials, steels in particular. Here we report a way of enhancing the strength of twinning-induced plasticity steel at no ductility trade-off. After applying torsion to cylindrical twinning-induced plasticity steel samples to generate a gradient nanotwinned structure along the radial direction, we find that the yielding strength of the material can be doubled at no reduction in ductility. It is shown that this evasion of strength-ductility trade-off is due to the formation of a gradient hierarchical nanotwinned structure during pre-torsion and subsequent tensile deformation. A series of finite element simulations based on crystal plasticity are performed to understand why the gradient twin structure can cause strengthening and ductility retention, and how sequential torsion and tension lead to the observed hierarchical nanotwinned structure through activation of different twinning systems.

Alloys with composition of AlCoCrFeNiTix (x: molar ratio; x=0,0.5,1,1.5) were designed by using the strategy of equiatomic ratio and high entropy of mixing. The alloy system is composed mainly of body centered cubic solid solution and possesses excellent room-temperature compressive mechanical properties. Particularly for AlCoCrFeNiTi0.5 alloy, the yield stress, fracture strength, and plastic strain are as high as 2.26GPa, 3.14GPa, and 23.3%, respectively, which are superior to most of the high-strength alloys such as bulk metallic glasses.

We report an aqueous Zn–V2O5 battery chemistry employing commercial V2O5 cathode, Zn anode, and 3 M Zn(CF3SO3)2 electrolyte. We elucidate the Zn-storage mechanism in the V2O5 cathode to be that hydrated Zn2+ can reversibly (de)intercalate through the layered structure. The function of the co-intercalated H2O is revealed to be shielding the electrostatic interactions between Zn2+ and the host framework, accounting for the enhanced kinetics. In addition, the pristine bulk V2O5 gradually evolves into porous nanosheets upon cycling, providing more active sites for Zn2+ storage and thus rendering an initial capacity increase. As a consequence, a reversible capacity of 470 mAh g–1 at 0.2 A g–1 and a long-term cyclability with 91.1% capacity rentention over 4000 cycles at 5 A g–1 are achieved. The combination of the good battery performance, safety, scalable materials synthesis, and facile cell assembly indicates this aqueous Zn–V2O5 system is promising for stationary grid storage applications.

Corrosion destroys more than three percent of the world’s gross domestic product. Therefore, the design of highly corrosion-resistant materials is urgently needed. By breaking the classical alloy-design philosophy, high-entropy alloys (HEAs) possess unique microstructures, which are solid solutions with random arrangements of multiple elements. The particular locally-disordered chemical environment is expected to lead to unique corrosion-resistant properties. In this review, the studies of the corrosion-resistant HEAs during the last decade are summarized. The corrosion-resistant properties of HEAs in various aqueous environments and the corrosion behavior of HEA coatings are presented. The effects of environments, alloying elements, and processing methods on the corrosion resistance are analyzed in detail. Furthermore, the possible directions of future work regarding the corrosion behavior of HEAs are suggested.

Clustering validation has long been recognized as one of the vital issues essential to the success of clustering applications. In general, clustering validation can be categorized into two classes, external clustering validation and internal clustering validation. In this paper, we focus on internal clustering validation and present a detailed study of 11 widely used internal clustering validation measures for crisp clustering. From five conventional aspects of clustering, we investigate their validation properties. Experiment results show that S_Dbw is the only internal validation measure which performs well in all five aspects, while other measures have certain limitations in different application scenarios.

Defect engineering is widely applied in transition metal dichalcogenides (TMDs) to achieve electrical, optical, magnetic, and catalytic regulation. Vacancies, regarded as a type of extremely delicate defect, are acknowledged to be effective and flexible in general catalytic modulation. However, the influence of vacancy states in addition to concentration on catalysis still remains vague. Thus, via high throughput calculations, the optimized sulfur vacancy (S-vacancy) state in terms of both concentration and distribution is initially figured out among a series of MoS2 models for the hydrogen evolution reaction (HER). In order to realize it, a facile and mild H2O2 chemical etching strategy is implemented to introduce homogeneously distributed single S-vacancies onto the MoS2 nanosheet surface. By systematic tuning of the etching duration, etching temperature, and etching solution concentration, comprehensive modulation of the S-vacancy state is achieved. The optimal HER performance reaches a Tafel slope of 48 mV dec–1 and an overpotential of 131 mV at a current density of 10 mA cm–2, indicating the superiority of single S-vacancies over agglomerate S-vacancies. This is ascribed to the more effective surface electronic structure engineering as well as the boosted electrical transport properties. By bridging the gap, to some extent, between precise design from theory and practical modulation in experiments, the proposed strategy extends defect engineering to a more sophisticated level to further unlock the potential of catalytic performance enhancement.