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Electronic structure and ultraviolet spectra of p-C_(6)H_(4)-C_(20): 《原子与分子物理学报》2025年第3期21-28,共8页CHEN Xin; 安徽省高等学校科研基金(2022AH051686);皖西学院高层次人才项目(WGKQ2022099)。; Geometry optimization of p-C_(6)H_(4)-connected cyclo[20]carbon(p-C_(6)H_(4)-C_(20))was carried out at M062X/6-311G(d,p)level,three kinds of bond orders(Mayer,Laplacian,and Wiberg),electron-hole distributions,localize...; 关键词：p-C_(6)H_(4)-C_(20) Bone orders UV spectrum Electron-hole analyses π-electron delocalization analyses

Oxygen deficiency mechanism of La_(3)Ni_(2)O_(7–δ)under pressure: 《Science China(Physics,Mechanics & Astronomy)》2025年第4期171-179,共9页Yu Chen Ke Zhang Minghui Xu Yan Zhao Haiyan Xiao Liang Qiao; supported by the Key Research and Development Program of China(Grant No.2023YFA1406301);the National Natural Science Foundation of China(Grant No.12274061);the Sichuan Science and Technology Program(Grant No.2024ZYD0164)。; The recent discovery of superconductivity in pressurized bilayer nickelate La_(3)Ni_(2)O_7has triggered tremendous research interest.However,the experimentally observed oxygen deficiency implies that obtaining perfect...; 关键词：La_(3)Ni_(2)O_(7–δ) DFT calculations chemical potential oxygen vacancy electronic structure

Tailoring the d-band electronic structure of FePc by direct oxygen bridge on ZIF-8 derived ultrathin carbon shell to improve the oxygen reduction performance: 《Nano Research》2025年第3期132-141,共10页Xilin Zhang Shan Wang Zhiyi Sun Zhongjun Ma Huixuan Wang Zongxian Yang Qingfang Chang Wenxing Chen; financially supported by the National Natural Science Foundation of China(Nos.U180413,11904084,and U2004212);Center for Outstanding Overseas Scientists(No.GZS2023007).; Molecular catalysts with well-defined single atom sites and coordination environments exhibit significant potential as oxygen reduction electrocatalysts,but suffering from the activity and stability issues.Herein,the ...; 关键词：metal-organic framework axial coordination interfacial electron transfer iron phthalocyanine oxygen reduction reaction

Control over electronic structures of organic diradicaloids via precise B/O-heterocycle fusion: 《Chinese Chemical Letters》2025年第1期306-311,共6页Xinyu Tian Jiaxiang Guo Zeyi Li Shihou Sheng Tianyu Zhang Xianfei Li Chuandong Dou; supported by National Natural Science Foundation of China(Nos.52373182 and 22175074);Jilin Scientific and Technological Development Program(No.20220101054JC);Department of Education of Jilin Province(No.JJKH20221046KJ)。; Diradicaloid polycyclic hydrocarbons(PHs)own unique open-shell electronic structures and exhibit potential utility in the fields of organic electronics and spintronics.Herein,we disclose precise fusion of B/O-heterocy...; 关键词：Organic diradicaloids BORON Electronic structure Quinoidal conjugation AROMATICITY

QM/MM Based Study of Electronic Structure of Platinum Dihalides: 《Open Journal of Applied Sciences》2025年第1期305-328,共24页Anil Kumar Soni Swati Vishnu Kumar Sahu; In this research work, atomic and molecular orbitals based analysis has been made to see electronic structure of platinum halides (platinum dichloride, platinum dibromide, platinum diiodide and platinum difluride). Th...; 关键词：Platinum Dhalides Mulliken Population Analysis sd-Hybridization Molecular Orbital Diagram

Modulated FeWO_(4)electronic structure via P doping on nitrogen-doped porous carbon for improved oxygen reduction activity in zinc-air batteries: 《Rare Metals》2025年第1期240-252,共13页Yue Gong Dai-Jie Deng Huan Wang Jian-Chun Wu Lin-Hua Zhu Cheng Yan He-Nan Li Li Xu; supported by the National Natural Science Foundation of China(NSFC)(Nos.22178148 and 22278193);a Project Funded by the Priority Academic Program Development of Jiangsu Higher Education Institutions.; As a catalyst of the air cathode in zinc-air batteries,tungstic acid ferrous(FeWO_(4)),a nanoscale transition metal tungstate,shows a broad application prospect in the oxygen reduction reaction(ORR).While FeWO_(4)poss...; 关键词：Oxygen reduction reaction FeWO_(4) P doping Electronic structure Zinc-air batteries

Electronic structure,elasticity,magnetism of Mn_(2)XIn(X=Fe,Co)full Heusler compounds under biaxial strain:First-principles calculations: 《Chinese Physics B》2025年第1期438-449,共12页Shiran Gao Chengyang Zhao Xinzhuo Zhang Wen Qiao Shiming Yan Ru Bai Tiejun Zhou; Project supported by the Fundamental Research Funds for the Provincial Universities of Zhejiang Province,China(Grant No.GK229909299001-05);Zhejiang Provincial Public Welfare Projects of China(Grant No.LGG22F030017)。; The electronic structure,elasticity,and magnetic properties of the Mn_(2)XIn(X=Fe,Co)full-Heusler compounds are comprehensively investigated via first-principles calculations.The calculated elastic constants indicate ...; 关键词：magnetic anisotropy biaxial strain electronic band structure mechanical properties

Halogen-assisted octet binding electrons construction of pnictogens towards wide-bandgap nonlinear optical pnictides: 《Chinese Chemical Letters》2024年第12期557-560,共4页Lihua Gao Yinglei Han Chensheng Lin Huikang Jiang Guang Peng Guangsai Yang Jindong Chen Ning Ye; supported by the National Natural Science Foundation of China(Nos.22305174,22375147,52332001,51890862,51902308 and 21921001);the Natural Science Foundation of Fujian Province(No.2021J05097);the Natural Science Foundation of Tianjin City(No.22JCYBJC01380)。; The design of pnictide nonlinear optical crystals is quite different from chalcogenide and oxide those in which a new paradigm need be developed to regulate the band gap,one of key optical parameters In this work,two ...; 关键词：Nonlinear optical crystal Halidepnictide Wide band gap Structure design Electronic structure

Disassembling one-dimensional chains in molybdenum oxides: 《Chinese Physics B》2024年第12期130-138,共9页Xian Du Yidian Li Wenxuan Zhao Runzhe Xu Kaiyi Zhai Yulin Chen Lexian Yang; The dimensionality of quantum materials strongly affects their physical properties.Although many emergent phenomena,such as charge-density wave and Luttinger liquid behavior,are well understood in one-dimensional(1D)s...; 关键词：electronic structure molybdenum oxide ONE-DIMENSION density-functional theory

Assessing electronic structure modulation strategies toward the development of low‐cost oxygen evolution reaction catalysts: 《Electron》2024年第4期112-121,共10页Zhen Zhang Shaobo Han Cheng Li Chao Cai Meng Danny Gu; Shenzhen fundamental research funding,Grant/Award Numbers:JCYJ20200109141216566,JCYJ20210324115809026,JCYJ20220818100212027;Guangdong scientific program,Grant/Award Number:2019QN01L057;National Key Research and Development Project,Grant/Award Numbers:2022YFA1203400,2022YFA1503900;Southern University of Science and Technology;Development and Reform Commission of Shenzhen Municipality。; Oxygen evolution reactions(OER)are critical to electrochemical syn-thesis reactions,including hydrogen production and organic hydroge-nation.However,the high cost of existing OER catalysts(primarily Ir/Ru and its deri...; 关键词：coordination state INTERMEDIATES quantifying charge density single‐atom catalysts surface defects

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