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有机金属卤化物钙钛矿CH_(3)NH_(3)PbBr_(3)的各向异性Rashba效应
《原子与分子物理学报》2025年第6期153-158,共6页蔡锦鸿 余达明 周贤中 
国家自然科学基金(61704032)。
本研究通过密度泛函理论结合全相对论赝势对钙钛矿CH_(3)NH_(3)PbBr_(3)中的各向异性Rashba效应进行了深入研究.发现,Pb-Br八面体的畸变引起了导带最小间隙的三重态在自旋轨道耦合(SOC)效应和晶格形变下的分裂,导致在不同方向上呈现出...
关键词:钙钛矿 CH_3NH_3PbBr_3 密度泛函理论 自旋轨道耦合 
Research progress on metal-support interactions over Ni-based catalysts for CH_(4)-CO_(2)reforming reaction
《燃料化学学报(中英文)》2025年第4期434-451,共18页SUN Kai JIANG Jianfei LIU Zixuan GENG Shiqi LIU Zhenmin YANG Jiaqian LI Shasha 
supported by the Natural Science Foundation of Shanxi Province(202203021221155);the Foundation of National Key Laboratory of High Efficiency and Low Carbon Utilization of Coal(J23-24-902)。
With ongoing global warming and increasing energy demands,the CH_(4)-CO_(2)reforming reaction(dry reforming of methane,DRM)has garnered significant attention as a promising carbon capture and utilization technology.Ni...
关键词:CO_(2)utilization CH_(4)-CO_(2)reforming Ni-based catalysts metal-support interactions supports 
一类带有对数项的临界Choquard方程组的基态解
《中山大学学报(自然科学版)(中英文)》2025年第2期138-147,共10页桑彦彬 蔚艳 史娜 
山西省基础研究计划(202103021224198);山西省科技战略研究专项(202304031401075)。
考虑一类Choquard型耦合方程组,其中非线性项含有对数项和Hardy-Littlewood-Sobolev临界指数.当对数项的系数均为负值时,借助单个临界Choquard方程相应的局部极小点的存在性,建立了该系统对应能量泛函在Nehari流形中Palais-Smale序列的...
关键词:Choquard型系统 对数项 基态解 临界指数 耦合项 
Multi-function and generalized intelligent code-bench based on Monte Carlo method(MagicMC)for nuclear applications
《Nuclear Science and Techniques》2025年第4期199-219,共21页Zhen-Ping Chen Ai-Kou Sun Ji-Chong Lei Cheng-Wei Liu Yi-Qing Zhang Chao Yang Jin-Sen Xie Tao Yu 
supported by the National Natural Science Foundation of China(Nos.12475174 and U2267207);YueLuShan Center Industrial Innovation(No.2024YCII0108);Natural Science Foundation of Hunan Province(No.2022JJ40345);Science and Technology Innovation Project of Hengyang(No.202250045336);the Project of State Key Laboratory of Radiation Medicine and Protection,Soochow University(No.GZK12023031)。
The Monte Carlo(MC)method offers significant advantages in handling complex geometries and physical processes in particle transport problems and has become a widely used approach in reactor physics analysis,radiation ...
关键词:Monte Carlo Particle transport Intelligent design Nuclear application 
CO_(2)加氢制CH_(4)/CO的负载型金属催化剂界面调控研究进展
《低碳化学与化工》2025年第4期19-28,共10页何悦 李瑞英 
山西省基础研究计划青年项目(202403021222488)。
为实现“双碳”目标以及缓解环境污染问题,CO_(2)利用成为了当前研究的热点之一。由于受到CO_(2)分子结构以及复杂的加氢路线限制,开发高活性、高选择性的催化剂是CO_(2)高值化利用的关键。负载型金属催化剂因具有大比表面积和高分散度...
关键词:CO_(2)加氢 界面调控 反应机理 负载型金属催化剂 
Synthesis of a porous organic polymer via click reaction for efficient CH_(4)/C_(2)H_(6)/C_(3)H_(8) separation
《Chinese Journal of Chemical Engineering》2025年第3期252-259,共8页Xun Wang Tianjian Lun Changbin Xu Haolong Zheng Daofei Lv Xin Chen Jian Yan Junjie Peng Feng Xu Zewei Liu 
financially supported by the National Natural Science Foundation of China(22208050,22108034);Guangdong Provincial Natural Science Foundation Project(2023A1515012151);Scientific Research Project of Guangdong Provincial Department of Education(2023KTSCX132).
Adsorptive separation holds important prospect for the challenging recovery of C_(2)H_(6) and C_(3)H_(8) from natural gas and the separation efficiency is primarily determined by a high-performance adsorbent.In this w...
关键词:Porous organic polymers Click reaction SEPARATION Light hydrocarbon 
Debut of a responsive chemiluminescent probe for butyrylcholinesterase:Application in biological imaging and pesticide residue detection
《Chinese Chemical Letters》2025年第3期222-226,共5页Shuaige Bai Shuai Huang Ting Luo Bin Feng Yanpeng Fang Feiyi Chu Jie Dong Wenbin Zeng 
the financial support from the National Natural Science Foundation of China(Nos.82272067,81974386,and M-0696);Natural Science Foundation of Hunan Province(Nos.2022JJ80052 and 2022JJ40656);the Innovation Fund for Postgraduate Students of Central South University(No.2023ZZTS0609)。
Butyrylcholinesterase(BChE)is a key enzyme in the metabolism of cholinergic compounds.It has been recognized as a key biomarker for many diseases,including liver diseases and Alzheimer’s disease.However,classical met...
关键词:BUTYRYLCHOLINESTERASE CHEMILUMINESCENCE Tumor imaging Pesticide residue detecting BIOASSAYS 
Engineering high-performance chemiluminescent probes via enzymatic pocket targeting:high-throughput screening for ultralong afterglow imaging of orthotopic hepatocellular carcinoma
《Science China Chemistry》2025年第3期1175-1184,共10页Shuai Huang Shuaige Bai Ting Luo Bin Feng Min Liu Fan Zheng Shuang Huang Yanpeng Fang Dan Ding Wenbin Zeng 
supported by the National Natural Science Foundation of China (82272067,22107123,and M-0696);the Natural Science Foundation of Hunan Province (2022JJ80052)。
Hepatocellular carcinoma(HCC)is a highly aggressive liver malignancy and the main form of liver cancer.Early diagnosis and treatment of HCC can effectively reduce mortality.Carboxylesterase(CE)-specific detection and ...
关键词:chemiluminescent probes CARBOXYLESTERASE high-throughput inhibitor screening long-lived chemiluminescent image image-guided surgery 
Oxygen vacancies-elusive but common catalytic key defects for thermal upgrading of CO_(2) to CH_(4),CO and CH_(3)OH
《Journal of Energy Chemistry》2025年第3期852-892,共41页Sebastian Cisneros Jabor Rabeah 
the financial support from the European Commission through the H2020-MSCA-RISE-2020 BIOALL project(Grant Agreement: 101008058)。
Single carbon products(C1 compounds) are simple but important chemicals in the road towards energy transition.Catalytic conversion of CO_(2) with H_(2)(desirably renewable) can be performed over reducible oxides suppo...
关键词:Oxygen vacancy CO_(2) Methane Carbon monoxide METHANOL 
CH_(2)BrCl分子在外电场作用下的光谱和解离性质
《计算物理》2025年第1期77-83,共7页马建军 邹勇 吴建光 
安徽高校自然科学研究重点项目(KJ2021A0388)资助。
采用密度泛函方法,在MP2-(FC)/6-311+G(d,p)水平上研究外电场对CH_(2)BrCl分子的基态结构、电偶极矩、总能量、最高占据分子轨道能级EH和最低未占据分子轨道能级EL、能隙EG、红外光谱及解离特性的影响。结果表明:随着加在C-Br键轴方向...
关键词:CH_(2)BrCl 外电场 光谱性质 降解 
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