Sesquiterpenes and Other Metabolites from the Marine Red Alga Laurencia composita (Rhodomelaceae)

Two new halogenated sesquiterpenes, (8β)‐10‐bromo‐3‐chloro‐2,7‐epoxychamigr‐9‐en‐8‐ol ( 1 ) and 2‐bromo‐3‐chlorobisabola‐7(14),11‐diene‐6,10‐diol ( 3 ), and one new phytol‐derived diterpene, 2,3‐epoxyphytyl acetate ( 4 ), along with cis‐ and trans‐1‐methylcyclohexane‐1,4‐diol ( 5 and 6 ) which were isolated from a natural source for the first time but have been previously synthesized, were isolated from the marine red alga Laurencia composita and characterized. In addition, a known sesquiterpene, pacifenediol ( 2 ), and the known furanone derivative 7 were also identified. Their structures were established by NMR and mass spectroscopic methods.     

A novel 18‐membered metallocycle in {2,5‐bis[3‐(1H‐1,3‐imidazol‐1‐ylmethyl)phenyl]‐1,3,4‐oxadiazole}dichloridocobalt(II)

The title molecular complex, [CoCl₂(C₂₂H₁₈N₆O)], features a novel 18‐membered Co‐containing metallocycle. The Co^II atom lies in a fairly regular tetrahedral geometry defined by two imidazole N‐atom donors from one 2,5‐bis[3‐(1H‐1,3‐imidazol‐1‐ylmethyl)phenyl]‐1,3,4‐oxadiazole (L) ligand and two chloride anions. The coordinating orientation of the L ligand plays an important role in constructing the metallocycle complex. The complexes form a three‐dimensional supramolecular assembly via nonclassical C—H...Cl and C—H...N hydrogen bonds and π–π interactions.     

Reaction mechanism of methanol decomposition on Pt‐based model catalysts: A theoretical study

The decomposition mechanisms of methanol on five different Pt surfaces, the flat surface of Pt(111), Pt‐defect, Pt‐step, Pt(110)(1 × 1), and Pt(110)(2 × 1), have been studied with the DFT‐GGA method using the repeated slab model. The adsorption energies under the most stable configuration of the possible species and the activation energy barriers of the possible elementary reactions involved are obtained in this work. Through systematic calculations for the reaction mechanism of methanol decomposition on these surfaces, we found that such a reaction shows the same reaction mechanism on these Pt‐based model catalysts, that is, the final products are all H (H_ads) and CO (CO_ads) via O? H bond breaking in methanol and C? H bond scission in methoxy. These results are in general agreement with the previous experimental observations. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010.     

Selective oxidation of styrene on an oxygen‐adsorbed Cu(111): A comparison with Au(111)

The reaction mechanism for the styrene selective oxidation on the oxygen preadsorbed Cu(111) surface has been studied by the density functional theory calculation with the periodic slab model. The calculated result indicated that the process includes two steps: forming the oxametallacycle intermediate (OMMS) and then producing the products. In addition, it was found that the second step, from OMMS to the product, is the rate‐controlling step, which is similar to the previous work of ethylene selective oxidation. The present result indicated that the selectivity towards the formation of styrene epoxide on Cu(111) is much higher than that on Au(111). More importantly, we found that the mechanism via the OMMS (2) (i.e., the preadsorbed atomic oxygen bound to the CH₂ group involved in C₆H₅? CH?CH₂) to produce styrene epoxide is kinetically favored than that of OMMS (1). We also found that the selectivity toward the styrene epoxide formation on Cu₂O is similar to that of Cu(111). © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010     

Towards the object-oriented design of active hydrogen evolution catalysts on single-atom alloys

Given a desired property, locating relevant materials is always highly desired but very challenging in a range of areas, including heterogeneous catalysis. Obviously, object-oriented design/screening is an ideal solution to this problem. Herein, we develop an inverse catalyst design workflow in Python (CATIDPy) that utilizes a genetic-algorithm-based global optimization method to guide on-the-fly density functional theory calculations, successfully realizing the highly accelerated location of active single-atom alloy (SAA) catalysts for the hydrogen evolution reaction (HER). 70 binary and 752 ternary SAA candidate catalysts are identified for the HER. Furthermore, via considering the segregation stability and cost of materials, we extracted 6 binary and 142 ternary SAA candidate catalysts that are recommended for experimental synthesis. Remarkably, guided by these theoretical identifications, homogeneously dispersed Ni-based bimetallic catalysts (e.g., NiMo, NiAl, Ni₃Al, NiGa, and NiIn) were synthesized experimentally to test the reliability of the CATIDPy workflow, and they showed superior HER performance to bare Ni foam, indicating huge potential for use in real-world water electrolysis techniques. Perhaps more importantly, these results demonstrate the capacity of such a proposed approach for investigating unexplored chemical spaces to efficiently design promising catalysts without knowledge from the expert domain, which has far-reaching implications.

An inverse catalyst design workflow in Python (CATIDPy) for discovering unexplored chemical spaces successfully realized the highly accelerated location of active single-atom alloy (SAA) catalysts for the hydrogen evolution reaction (HER).     

调强放射治疗子野权重优化方法研究

由于子野分割带来的误差, 使得调强放疗(Intensity Modulated Radiation Therapy, 简称IMRT)计划系统所制作的计划往往不能满足临床要求。 本研究将采用基于共轭梯度法的子野权重优化方法来减小此误差, 提高制作计划的效率和效果。 采用共轭梯度法优化子野权重和微调子野形状, 最终使得子野分割前后强度误差最小。 在精确放疗系统中对常见的临床病例（鼻咽癌和周围性肺癌）进行测试, 通过对比靶区和危及器官的剂量体积直方图以及CT片上的等剂量线, 发现子野权重优化后靶区的平均剂量分别从87.0%提高到100.2%和从90.0%提高到98.4%, 更好地满足临床要求。     

关于w-linked扩环

Let R ■ T be an extension of commutative rings.T is called w-linked over R if T as an R-module is a w-module.In the case of R ■ T ■ Q 0 （R）,T is called a w-linked overring of R.As a generalization of Wang-McCsland-Park-Chang Theorem,we show that if R is a reduced ring,then R is a w-Noetherian ring with w-dim（R） 1 if and only if each w-linked overring T of R is a w-Noetherian ring with w-dim（T ） 1.In particular,R is a w-Noetherian ring with w-dim（R） = 0 if and only if R is an Artinian ring.     

Quantum secret sharing protocol with four state Grover algorithm and its proof-of-principle experimental demonstration

In this article, we propose a three-party quantum secret sharing protocol with four-state Grover algorithm. The protocol has several advantages. It uses only four initial states which simplifies its experimental implementation. It has a higher encoding capacity, each two-qubit state provides two bits of information. We have experimentally demonstrated the protocol in a nuclear magnetic resonance quantum information processor successfully.     

Advances towards using finger/toenail dosimetry to triage a large population after potential exposure to ionizing radiation

Rapid and accurate retrospective dosimetry is of critical importance and strategic value for the emergency medical response to a large-scale radiological/nuclear event. One technique that has the potential for rapid and accurate dosimetry measurements is electron paramagnetic resonance (EPR) spectroscopy of relatively stable radiation-induced signals (RIS) in fingernails and toenails. Two approaches are being developed for EPR nail dosimetry. In the approach using ex vivo measurements on nail clippings, accurate estimation of the dose-dependent amplitude of the RIS is complicated by the presence of mechanically-induced signals (MIS) that are generated during the nail clipping. Recent developments in ex vivo nail dosimetry, including a thorough characterization of the MIS and an appreciation of the role of hydration and the development of effective analytic techniques, have led to improvements in the accuracy and precision of this approach. An in vivo nail dosimetry approach is also very promising, as it eliminates the problems of MIS from the clipping and it has the potential to be an effective and efficient approach for field deployment. Two types of EPR resonators are being developed for in vivo measurements of fingernails and toenails.     

A novel method for improving the adhesion strength of the electrodeposited Ni films in MEMS

Adhesion performance of MEMS materials is increasingly important with the widely use of miniaturized devices. This paper proposed a novel method for improving adhesion performance between electrodeposited Ni multi-layers. The new method is to treat the Ni substrate in nickel chloride plating solution by pulse reverse current technique before electrodeposition. The dense oxide film of Ni substrate can be removed effectively by this electrochemical method, meanwhile, the proper roughness of Ni substrate is in favor of epitaxial growth during electrodeposition. Moreover, the Ni film is electrodeposited by the new method with low stress and coarse crystal grain. Consequently, the adhesion performance of Ni films is improved dramatically. The experimental results show that the adhesion performance of Ni film electrodeposited by the new method is about 3 times that of by traditional method.