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Prediction of Van hove singularity systems in ternary borides

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npj Computational Materials 2023年第1期9卷 247-257页

作者： Yang Sun Zhen Zhang Andrew P.Porter Kirill Kovnir kai-ming ho Vladimir Antropov Department of Physics Xiamen University361005 XiamenChina Department of Physics and Astronomy Iowa State UniversityAmesIA 50011USA Department of Chemistry Iowa State UniversityAmesIA 50011USA Ames National Laboratory U.S.Department of EnergyAmesIA 50011USA

A computational search for stable structures among bothαandβphases of ternary ATB4 borides(A=Mg,Ca,Sr,Ba,Al,Ga,and Zn,T is 3d or 4d transition elements)has been *** found thatα-ATB4 compounds with A=Mg,Ca,Al,and T=V,Cr,Mn,Fe,Ni,and Co form a family of structurally stable or almost stable *** systems are metallic in non-magnetic states and characterized by the formation of the localized molecular-like state of 3d transition metal atom dimers,which leads to the appearance of numerous Van hove singularities in the electronic *** closeness of such singularities to the Fermi level can be easily tuned by electron *** the atoms in the middle of the 3d row(Cr,Mn,and Fe),these singularities led to magnetic instabilities and magnetic ground states with a weakly metallic or semiconducting *** states appear as non-trivial coexistence of the different spin ladders formed by magnetic dimers of 3d *** magnetic states can be characterized as an analog of the spin glass *** attempts to produce MgFeB4 and associated challenges are discussed,and promising directions for further synthetic studies are formulated.

关键词： metallic ternary magnetic

Metal intercalation-induced selective adatom mass transport on graphene

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Nano Research 2016年第5期9卷 1434-1441页

作者： Xiaojie Liu Cai-Zhuang Wang Myron Hupalo Hai-Qing Lin kai-ming ho Patricia A. Thiel Michael C. Tringides Center for Quantum Science and School of Physics Northeast Normal University Changchun 730777 China Ames Laboratory-U.S. Department of Energy and Department of Physics and Astronomy Iowa State University Ames IA 50011 USA Beijing Computational Science Research Center Beijing 100084 China Ames Laboratory-U.S. Department of Energy Department of Chemistry and Department of Materials Science and Engineering Iowa State University Ames IA 50011 USA

Recent experiments indicate that metal intercalation is a very effective method to manipulate the graphene-adatom interaction and control metal nanostructure formation on graphene. A key question is mass transport, i.e., how atoms deposited uniformly on graphene populate different areas depending on the local intercalation. Using first-principles calculations, we show that partially intercalated graphene, with a mixture of intercalated and pristine areas, can induce an alternating electric field because of the spatial variations in electron doping, and thus, an oscillatory electrostatic potential. This alternating field can change normal stochastic adatom diffusion to biased diffusion, leading to selective mass transport and consequent nucleation, on either the intercalated or pristine areas, depending on the charge state of the adatoms.

关键词： graphene intercalation electrostatic potential selective adsorption first-principle calculation

Machine learning guided discovery of ternary compounds involving La and immiscible Co and Pb elements

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npj Computational Materials 2022年第1期8卷 2462-2470页

作者： Renhai Wang Weiyi Xia Tyler JSlade Xinyu Fan Huafeng Dong kai-ming ho Paul C.Canfield Cai-Zhuang Wang School of Physics and Optoelectronic Engineering Guangdong University of Technology510006GuangzhouChina Department of Physics and Astronomy Iowa State UniversityAmesIA50011USA Ames Laboratory-USDOE Iowa State UniversityAmesIA50011USA Department of Physics University of Science and Technology of China230026HefeiChina

Ternary compounds with an immiscible pair of elements are relatively unexplored but promising for novel quantum materials *** what third element and its ratio that can be added to make stable ternary compounds out of an immiscible pair of elements remains a great *** this work,we combine a machine learning(ML)method with ab initio calculations to efficiently search for the energetically favorable ternary La-Co-Pb compounds containing immiscible elements Co and *** previously reported structures are correctly captured by our ***,we predict a ground state La_(3)CoPb compound and 57 low-energy La-Co-Pb ternary *** to synthesize La_(3)CoPb via multiple techniques produce mixed or multi-phases samples with,at best,ambiguous signals of the predicted lowest-energy La_(3)CoPb and the second lowest-energy La_(18)Co_(28)Pb_(3)*** calculated results of Gibbs free energy are consistent with experiments,and will provide very useful guidance for further experimental synthesis.

关键词： elements immiscible ternary

Enhancing photodynamic inactivation via tunning spatial constraint on photosensitizer

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Science China Chemistry 2024年第2期67卷 652-663页

作者： Chong Li minghao Han Ji Gao Shuxian Wang Song-Bo Lu Yaxi Li Zhao Liu Chen Zhang Zhaojin Wang Fangliang Wang Yuang Sun Chun Loong ho kai Wang Yun Shen kai Li Shenzhen Key Laboratory of Smart Healthcare Engineering Guangdong Provincial Key Laboratory of Advanced BiomaterialsDepartment of Biomedical EngineeringSouthern University of Science and TechnologyShenzhen518055China Department of Chemical and Environmental Engineering University of California RiversideRiverside92521USA Department of Electrical and Electronic Engineering Southern University of Science and TechnologyShenzhen518055China

The critical factor of spatial constraint,provided by the external confinement(e.g.,matrix),is often overlooked during photodynamic inactivation,despite playing a crucial role in determining the molecular photophysical process and subsequent antipathogen ***,as a proof-of-concept model,we employed two types of polymers with varying interaction energies with dopants to investigate the intrinsic relationship between spatial constraint and the essential excited-state behaviors of doped photosensitizer(4-(2-(5-(4-(diphenylamino)phenyl)thiophen-2-yl)ethyl)-1-methylquinolin-1-ium iodine,TPP).Through experimental investigation and theoretical calculations,we found that TPP tends to remain in the excited state for a shorter dwell time under weaker spatial constraints due to less restricted molecular motion in polyurethane(PU) ***,the singlet oxygen(^(1)O_(2)) generated from doped-TPP shows a 9.23-fold enhancement in PU than in the polyvinylchloride(PVC) *** light irradiation,the PU@TPP nanofiber can efficiently eliminate the coronavirus MHV-A59(≥99.9997%) at a 220,000-fold higher concentration than the infected *** antibacterial efficacy has also been demonstrated,with a killing rate of ≥99%.

关键词： photodynamic antibacterial singlet oxygen triphenylamine nanofiber

Genomics-driven derivatization of the bioactive fungal sesterterpenoid variecolin:Creation of an unnatural analogue with improved anticancer properties

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Acta Pharmaceutica Sinica B 2024年第1期14卷 421-432页

作者： Dexiu Yan Jemma Arakelyan Teng Wan Ritvik Raina Tsz Ki Chan Dohyun Ahn Vladimir Kushnarev Tsz Kiu Cheung ho Ching Chan Inseo Choi Pui Yi ho Feijun Hu Yujeong Kim Hill Lam Lau Ying Lo Law Chi Seng Leung Chun Yin Tong kai Kap Wong Wing Lam Yim Nikolay S.Karnaukhov Richard Y.C.Kong Maria V.Babak Yudai Matsuda Department of Chemistry City University of Hong KongHong Kong SARChina iGEM Team“VarieCure” City University of Hong KongHong Kong SARChina Department of Biomedical Engineering City University of Hong KongHong Kong SARChina Moscow Clinical Research Center Named After A.S.Loginov Moscow 111123Russian Federation

A biosynthetic gene cluster for the bioactive fungal sesterterpenoids variecolin(1)and variecolactone(2)was identified in Aspergillus aculeatus ATCC *** production of 1 and 2 was achieved in Aspergillus oryzae by expressing the sesterterpene synthase VrcA and the cytochrome P450 ***,the replacement of VrcB with homologous P450s from other fungal terpenoid pathways yielded three new variecolin analogues(5-7).Analysis of the compounds’anticancer activity in vitro and in vivo revealed that although 5 and 1 had comparable activities,5 was associated with significantly reduced toxic side effects in cancer-bearing mice,indicating its potentially broader therapeutic *** study describes the first tests of variecolin and its analogues in animals and demonstrates the utility of synthetic biology for creating molecules with improved biological activities.

关键词： Animal studies Anticancer properties Biosynthesis Natural products Sesterterpenoids Synthetic biology Terpene synthases Variecolin

Antioxidant effects of the aqueous extract of turmeric against hydrogen peroxide-induced oxidative stress in spotted seabass(Lateolabrax maculatus)

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Aquaculture and Fisheries 2024年第1期9卷 71-77页

作者： Zhe Wang Xiuqin Wang Xueshan Li Kangle Lu Ling Wang Xuekun Ma kai Song Chunxiao Zhang Xiamen Key Laboratory for Feed Quality Testing and Safety Evaluation Fisheries College of Jimei UniversityXiamen361021China Guangdong Yuehai Feed Group Co. Ltd.GuangdongZhanjiang524000China

Intensive aquaculture-induced oxidative stress is detrimental to fish health and *** plants show promise as natural health boosters and antioxidants in the aquaculture ***,this work investigated the effects of turmeric aqueous extract(TAE)on the growth performance,antioxidant status,and hydrogen peroxide(H2O2)-induced oxidative stress in spotted seabass(Lateolabrax maculatus).Fish were fed diets supplemented with 0(Con),2(TAE2),or 4(TAE4)g/kg TAE for eight weeks,then were injected with *** results showed that dietary supplementation of TAE did not affect fish growth,feed utilization,or body *** treatment increased liver antioxidant enzyme activities and decreased liver malondialdehyde content and serum levels of glutamate oxalate transaminase,glutamate pyruvate transaminase,and lactate ***,the increases in mortality,liver malondialdehyde content,and serum biomarkers of liver injury in the H2O2-treated fish were inhibited as a consequence of the TAE *** addition,TAE treatment activated the Nrf2/Keap1 pathway in the liver,supported by the up-regulated expression of nrf2,ho-1,and gclc,and down-regulated keap1 ***,dietary incorporation of TAE protected against H2O2-induced oxidative stress in spotted seabass probably by enhancing antioxidant capacity through the Nrf2/Keap1 pathway.

关键词： Turmeric Medicinal plant Hydrogen peroxide Oxidative stress Lateolabrax maculatus

Fragmentation Behavior and Ionization Potentials of Lead Clusters Pb_n(n≤30)

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Chemical Research in Chinese Universities 2010年第6期26卷 996-1001页

作者： LI Xiao-ping ZHANG Wei LUE Wen-cai WANG Cai-zhuang ho kai-ming State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry Jilin University Changchun 130021 P. R. China Laboratory of Fiber Materials and Modern Textile the Growing Base for State Key Laboratory College of Physics Qingdao University Qingdao 266071 P. R. China Ames Laboratory of US DOE and Department of Physics and Astronomy Iowa State University Ames IA 50011 USA

The properties of Pbn（n=2―30） clusters including binding energies,second differences in energy,and hoMO-LUMO gaps,especially fragmentation energies and ionization potentials,have been studied by ab initio *** main fragmentation products of Pbn＋ are shown to be Pb＋Pbn-1＋ for n≤14 and two small cluster fragments for larger ones with *** Pb13＋ appears frequently as the products in the fragmentations of large ***,the calculated ionization potentials of the clusters are consistent with the experiment data.

关键词： Pb cluster Fragmentation Ionization potential

Comparison of Si_n^+ and Ge_n^+(n=2―15) Cationic Structures

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Chemical Research in Chinese Universities 2011年第2期27卷 313-317页

作者： QIN Wei ZANG Qing-jun LU Wen-cai WANG Cai-zhuang ho kai-ming Laboratory of Fiber Materials and Modern Textile Growing Base for State Key Laboratory College of Physics Qingdao University Qingdao 266071 P. R. China State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry Jilin University Changchun 130021 P. R. China College of Chemistry Beijing Normal University Beijing 100875 P. R. China Ames Laboratory-US DOE and Department of Physics and Astronomy Iowa State University Ames IA 50011 USA

We designed and optimized a large number of the isomers of Si12＋ at the level of density functional theory （DFT）-B3LYP/6-311＋＋G（d） using the Gaussian 03 software package. An unambiguous structure of the Si12＋ cluster is presented, whose IR spectrum agrees well with the experiment result. The most stable geometric structures of Gen＋（n=2―15） clusters were determined by the all-electron PBE/DND method in DMol3 of the Material Studio Package, and compared with those of the corresponding Sin＋ geometries. Most structures of Gen＋ and Sin＋ are similar except the ones of those for n=9, 12, 13 and 14, and the pentagonal bipyramid motif and the tri-capped trigonal prism（TTP） motif often appear in the Sin＋ and Gen＋（n=7―15） structures（except for Si14＋）.

关键词： Pentagonal bipyrarnid motif Tri-capped trigonal prism(TTP) motif Si.+ and Ge.+ cluster

Temperature-induced Sn(Ⅱ) supramolecular isomeric frameworks as promising heterogeneous catalysts for cyanosilylation of aldehydes

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Science China Chemistry 2020年第2期63卷 182-186页

作者： kai Sheng Li-ming Fan Xue-Fei Tian Rakesh Kumar Gupta Linna Gao Chen-ho Tung Di Sun Key Laboratory of Colloid and Interface Chemistry Ministry of EducationSchool of Chemistry and Chemical EngineeringState Key Laboratory of Crystal MaterialsShandong UniversityJinan 250100China School of Aeronautics Shandong Jiaotong UniversityJinan 250037China Department of Chemistry College of ScienceNorth University of ChinaTaiyuan 030051China College of Chemical and Environmental Engineering Shandong University of Science and TechnologyQingdao 266590China

Two novel Sn(Ⅱ) supramolecular isomeric frameworks,with the identical formula of {(NH2Me2)2[Sn(BDC)(SO4)]}n,Sn-CP-1-α(1) and Sn-CP-1-β(2)(H2BDC=terephthalic acid) were synthesized under solvothermal condition and fully characterized by single crystal X-ray diffraction(SCXRD),Fourier transform infrared spectroscopy(FTIR),ultraviolet-visible spectroscopy(UVVis),elemental analyses,and thermogravimetric analysis(TGA).Interestingly,the structures of 1 and 2 are governed by the temperature of the reaction,suggesting a temperature-induced supramolecular *** supramolecular isomers are primarily caused by the different bridging alignments of SO42–.Compounds 1 and 2 display 2 D layer and 3 D framework with different topologies,non-interpenetrated 44-sql and two-fold interpenetrated 4-connected dia topology,*** to Lewis acid properties of coordinatively unsaturated Sn(Ⅱ) sites in CPs,they have been utilized as heterogeneous catalyst for the cyanosilylation of aldehydes with an excellent conversion yield over 99% under solvent-free conditions.

关键词： supramolecular isomerism Sn(Ⅱ)coordination polymers catalysis cyanosilylation