摘要：Two cyanide bridged trinuclear compounds [Fe（bpy）2（CN）2]·[Cu（Cyclam）]2（ClO4）4·DMF 1 and [Fe（Phen）2（CN）2]·[Cu（Cyclam）]2（ClO4）4·2CH3CN·4H2O 2 （Bpy = 2,2＇- bipyridine, Phen = 1,10-phenanthroline, Cyclam = 1,4,8,11-tetraaza-cyclotetradecane, and DMF = N,N-dimethylformamide） have been synthesized by using mononuclear [Fe（Phen）2（CN）2]·2H2O and [Fe（bpy）2（CN）2]·3H2O as precursors. These two complexes crystallize in monoclinic space groups P21/c and C2/c, respectively. For 1, a = 25.164（2）, b = 12.0405（11）, c = 20.4433（15） A, β = 91.948（3）°, V = 6190.5（9） A^3, Z = 4, Mr = 1418.90, Dc = 1.522 g/cm^3, F（000） = 2936, μ = 1.161 mm^-1, the final R = 0.0722 and wR = 0.2011 for 10779 observed reflections （I 〉 2σ（I））. For 2, a = 43.5945（0）, b = 11.8447（0）, c = 29.5637（2）A, β = 120.430（11）o, V = 13162.76（9） A^3, Z = 8, Mr = 1518.48, Dc = 1.533 g/cm^3, F（000） = 6288, μ = 1.101 mm^-1, the final R = 0.0711 and wR = 0.1783 for 11262 observed reflections （I 〉 2σ（I））.

摘要：Computational design of proteins is a relatively new field, where scientists search the enormous sequence space for sequences that can fold into desired structure and perform desired functions. With the computational approach, proteins can be designed, for example, as regulators of biological processes, novel enzymes, or as biotherapeutics. These approaches not only provide valuable information for understanding of sequence-structure-function relations in proteins, but also hold promise for applications to protein engineering and biomedical research. In this review, we briefly introduce the rationale for computational protein design, then summarize the recent progress in this field, including de novo protein design, enzyme design, and design of protein-protein interactions. Challenges and future prospects of this field are also discussed.

摘要：Functional proteins designed de novo have potential application in chemical engineering,agriculture and *** binding sites are commonly used to incorporate *** on a de novo designed protein DS119 with aβαβstructure,we have computationally engineered zinc binding sites into it using a home-made searching *** out of the eight designed sequences tested were shown to bind Zn2+with micromolar affinity,and one of them bound Zn2+with 1:1 *** is the first time that metalloproteins with anα,βmixed structure have been designed from scratch.

摘要：Three new asymmetric acceptor-donor-acceptor structured molecules are designed and synthesized by incorporating indenothiophene as the central core. Their bandgaps and energy levels can be easily tuned by varying the electron withdrawing ability of the terminal groups such as dicyanovinyl, 3-ethylrhodanine, and 2-（1,1-dicyanomethylene）-3-ethyl-rhodanine. Inverted polymer solar cells using these molecules as acceptors and PTB7-Th as a donor material afford a highest power conversion efficiency of 7.49% with a high open circuit voltage of 1.02 V as well as a low energy loss of 0.59 eV.

摘要：This review summarizes a variety of experimentally identified gas‐phase catalytic cycles,all of which are mediated by atomic metal ions,bare metal clusters,metal oxide clusters or metal *** is placed on the latest advances in the unique catalytic reactivity of cluster‐confined single noble metal *** cycles discussed in this paper cover a wide range of inorganic and organic *** use of start‐of‐the‐art mass spectrometric instrumentation in conjunction with quantum chemistry calculations is also reported,as these techniques have determined the mechanistic details of the elementary steps of such catalytic *** important role of gas‐phase data in guiding the rational design of better‐performing catalysts in related condensed phase reactions is also *** particular,this review focuses on the following three topics:(1)the catalytic oxidation of carbon monoxide,(2)the catalytic functionalization of methane,and(3)catalytic decarboxylation.

摘要：Lanthanide(Ln^(3+))-doped near infrared(NIR)-II luminescent nanoprobes have shown great promise in many technological fields,but are currently limited by the low absorption efficiency of Ln^(3+)due to the forbidden 4f→4f ***,we report a novel NIR-II luminescent nanoprobe based on efficient energy transfer from Ce^(3+)to Er^(3+)and Nd^(3+)in sub-10 nm SrS nanocrystals(NCs),which are excitable by using a commercial blue light-emitting diode(LED).Through sensitization by the allowed 4f→5d transition of Ce^(3+),the NCs exhibit strong NIR-II luminescence from Er^(3+)and Nd^(3+)with quantum yields of 2.9%and 2.3%,***,by utilizing the intense NIR-II luminescence of Er^(3+)from the thermally coupled Stark sublevels of ^(4)I_(13/2),we demonstrate the application of SrS:Ce^(3+)/Er^(3+)NCs as blue-LED-excitable NIR-II luminescent nanoprobes for ratiometric thermal *** findings reveal the unique advantages of SrS:Ln^(3+)NCs in NIR-II luminescence,which may open up a new avenue for exploring novel and versatile luminescent nanoprobes based on Ln^(3+)-doped sulphide NCs.

摘要：hotodynamic therapy(PDT)has been drawing more and more attention in the antibacterial *** photosensitizers(PSs)tend to aggregate in aqueous media,which reduces the generation of reactive oxygen species(ROS)and seriously affects the photodynamic *** efforts have been made to prevent aggregation of traditional *** contrast,aggregation-induced emission PSs(AIE-PSs)take advantage of aggregation to boost ROS generation and fluorescence ***,the efficacies of the reported antibacterial AIE-PSs are ***,we report a new class of highly effective antibacterial AIE-PSs based on nitrobenzoic acid ***,a negatively charged AIE-PS,can not only selectively kill spherical bacteria(Staphylococcus aureus(***))rather than rod-shaped bacteria(Escherichia coli(***)),but also be easily extended to several AIE-PSs(TTVBP1–3)with positive charges and broad-spectrum antibacterial *** demonstrate that TTVBP2 can kill3.0 log_(10)of *** at very low concentration(125 nmol L^(-1)),TTVBP3 can kill 4.7 log_(10)of Staphylococcus epidermidis(***)at a concentration of 1μmol L^(-1)and 3.8 log_(10)of *** at 5μmol L^(-1),thus enabling them among the most effective antibacterial AIE-PSs reported so ***,these AIE-PSs exhibit excellent wash-free imaging ability for bacteria by simple mixing with *** thus envision that TTVBA,a nitrobenzoic acid-based extendable AIE-PS,provides a new route for the design of AIE-PSs in antibacterial treatment.

摘要：氢键有机框架材料(HOFs)在催化领域具有巨大的潜力,但其孔道空间在去除溶剂后易塌陷,限制了其在光催化能源转换和存储方面的应用.本研究采用孔道分割策略成功设计并合成了一种稳定孔道结构、高效光催化CO_(2)还原活性的HOF催化剂.H4TBAPy分子通过与HOF孔道中大量的CH…π相互作用锚定自身,并将HOF的大孔道分隔成多个小空间,显著增加了HOF框架的稳定性.同时,富电子属性的H4TBAPy分子提升了HOF体系中电子的传输速率,从而提高了催化活性.这项研究为设计稳定、高性能的HOFs光催化剂提供了新策略.

摘要：Helical metal-organic frameworks(MOFs)were used as templates or precursors to fabricate helical carbon nanorods(HCNRs)for the first *** carbon contains many topological defects such as pentagonal or heptagonal carbons,which have the potential to facilitate oxygen reduction reactions(ORR).HCNRs show more positive onset/halfwave reduction potentials and higher limited current density than straight carbon nanorods(SCNRs).They also exhibit four-electron oxygen reduction in tests of ORR,while the alternative SCNRs prefer a two-electron reduction *** and theoretical studies reveal that these enhanced ORR activities can be attributed to pentagon/heptagon defects in *** work provides an effective strategy to synthesize helical,defect-rich carbon materials and opens up a new perspective for utilization of a spiral effect for the development of more effective electrocatalysts.

摘要：[PO_(4)]3-possesses small microscopic secondorder susceptibility and polarizability anisotropy,which inherently result in weak second-harmonic generation (SHG)and small ***,a new noncentrosymmetric phosphate,[C(NH_(2))3]3PO_(4)·2H_(2)O,was successfully designed and synthesized by a solution evaporation method.[C(NH_(2))3]3PO_(4)·2H_(2)O without metal ions is composed of planar conjugated guanidine cations and PO_(4)tetrahedrons,which are connected by hydrogen bonds,forming a three-dimensional *** property measurements indicate that the title compound displays an SHG response of 1.5×KH_(2)PO_(4)(KDP) and a larger birefringence (0.055@546.1 nm)compared with most reported ultraviolet nonlinear optical ***,first-principles calculations reveal that theπ-conjugated planar[C(NH_(2))3]+cations and[PO_(4)]3-groups are responsible for its excellent linear and NLOproperties.