云南高校图书馆联盟文献共享服务平台- LUMO

LUMO: 作品数：63被引量：92H指数：5; 导出分析报告; 相关领域：理学更多>>; 相关作者：刘俊王利祥孟彬马美仲谢安东更多>>; 相关机构：中国科学院东北师范大学吉林大学合肥工业大学更多>>; 相关期刊：更多>>; 相关基金：国家自然科学基金浙江省哲学社会科学规划课题天津市自然科学基金陕西省教育厅自然科学基金更多>>

基于团簇MMoS_(4)(M=Ni,Co,Fe)催化析氢的密度泛函理论研究: 《材料科学与工艺》2025年第2期67-74,共8页宋嘉方志刚王智瑶宋静丽刘立娥吴庭慧; 国家自然科学基金重点项目(51634004);国家级大学生创新创业训练计划项目(202210146008,202210146011)。; 为探究团簇MMoS_(4)内部的催化析氢机理及性能,本研究以密度泛函理论为基础,在B3LYP/def2tzvp水平下运用Gaussian09软件分别在1、2、3、4重态下对团簇MMoS_(4)的初始构型进行优化计算,得到8种稳定构型,其中的5种稳定构型在吸附氢原子后...; 关键词：析氢密度泛函理论能级差 HOMO、LUMO图前线轨道理论

煤分子结构中不同气体的吸附—扩散微观机理研究: 《能源与环保》2024年第11期42-48,共7页上官科峰万成完颜晓亮刘宗林; 中国华能科技研发项目(HNKJ21-H56-11)。; 为探究CO_(2)/CH_(4)/N_(2)气体在煤大分子结构中吸附—扩散效应的差异性和微观机理,基于鄂尔多斯上湾煤矿褐煤大分子结构模型,采用密度泛函理论方法(DFT)、蒙特卡洛方法(GCMC)和分子动力学方法(MD)对煤分子模型的静电势分布特征、最高...; 关键词：静电势分布 HOMO/LUMO轨道能级煤大分子模型孔隙结构吸附—扩散

Beyond 1,4-addition of in-situ generated(aza-)quinone methides and indole imine methides: 《Chinese Chemical Letters》2024年第7期35-53,共19页Yan-Li Li Zhi-Ming Li Kai-Kai Wang Xiao-Long He; the financial support from the National Natural Science Foundation of China(No.22001216);the Chemical Synthesis and Pollution Control Key Laboratory of Sichuan Province(No.CSPC202315);the Science and Technology Department of Sichuan Province,China(No.2022NSFSC1203);the Higher Education Institution Key Research Project Plan of Henan Province(No.24B150031);the Program for Youth Backbone Teacher Training in University of Henan Province(No.2021GGJS163)。; The conjugate addition of in-situ generated(aza-)quinone methides(QMs)and indole imine methides(IIMs)emerged as a powerful protocol to access densely functionalized benzenes and indoles.Hydroxybenzyl alcohols,aminoben...; 关键词：Conjugate addition QMS IIMS LUMO Remote activation Dearomative addition

A new nonfullerene acceptor with an extended π conjugation core enables ternary organic solar cells approaching 19%efficiency: 《Nano Research》2024年第5期4062-4068,共7页Chunyan Liu Nailiang Qiu Zhengjin Li Yan Lu; supported by the National Natural Science Foundation of China(No.52173010);Jining University(Nos.2022HHKJ11,2019BSZX01).; In organic solar cells(OSCs),it is an effective way to improve the power conversion efficiency(PCE)by adding a guest component with appropriate absorption and energy levels in the host system.Herein,a new nonfullerene...; 关键词：medium optical bandgap high lowest unoccupied molecular orbital(LUMO)level the third component ternary organic solar cell high open-circuit voltage

硫酸乙烯酯及其改性分子氧化还原稳定性的密度泛函理论研究: 《河南化工》2024年第2期18-21,共4页朱永霞段宾李亚楠; 基于密度泛函,分别从HOMO/LUMO和氧化/还原电位两个角度研究硫酸乙烯酯分子(DTD)及其改性分子的氧化/还原稳定性。通过垂直电离势的方法对化合物电位进行计算,模拟数值与实验数值有较好的吻合,电位展现出的氧化/还原稳定性趋势与分子的H...; 关键词：硫酸乙烯酯密度泛函理论 HOMO/LUMO 氧化/还原电位

Viologens-based redox mediators with tunable HOMO–LUMO energy gap for highly effective hydrogen peroxide electrosynthesis被引量：1: 《Nano Research》2023年第12期12936-12941,共6页Yang Gao Xiaohui Xu Yue Niu Xinran Hu Zeyu Li Longkun Yang Linjie Zhi Bin Wang; financial support from the National Key R&D Program of China(Nos.2021YFA1202802,2022YFF0712200,and 2022YFE0127400);the National Natural Science Foundation of China(Nos.U20A20131 and 51425302);the China Postdoctoral Science Foundation Funded Project(No.2021M690801);the CAS Pioneer Hundred Talents Program.; In comparison with the developing nano-carbon catalysts,some small organic molecules are also emerging as catalysts with typical features,however,their working mechanism is still unclear.Here,we synthesized a series o...; 关键词：VIOLOGENS electrocatalysis hydrogen peroxide redox mediator oxygen reduction

具有超低LUMO/HOMO能级的稠环芳烃分子: 《化学学报》2023年第10期1295-1300,共6页刘蕊孟彬胡俊丽刘俊; 国家自然科学基金(Nos.22075273,22275029);吉林省科技发展计划项目(No.20220204097YY)资助.; 低LUMO/HOMO(最低未占分子轨道/最高占据分子轨道)能级的有机小分子的种类和数量都很少,其设计与合成具有重要的科学价值和应用价值.传统的设计超低LUMO/HOMO能级有机小分子的策略是在分子中引入多个氰基.本工作设计并合成了含有四个硼...; 关键词：能级硼氮配位键酰亚胺 p-掺杂稠环分子

Benzothiophene and benzosulfone fused pyrazino[2,3-g]quinoxaline:Synthesis and semiconducting properties: 《Chinese Chemical Letters》2023年第2期563-566,共4页Fangwei Ding Debin Xia Xiping Ding Ruibin Deng Congwu Ge Yulin Yang Ruiqing Fan Kaifeng Lin Xike Gao; supported by Natural Science Foundation of Heilongjiang Youth Fund (No. YQ2021B002);Heilongjiang Postdoctoral Scientific Research Developmental Fund (No. LBH-Q20018);State Key Laboratory of Urban Water Resource and Environment (Harbin Institute of Technology)。; A novel air-stable n-type benzothiaphene endcapped azaarene(BTPQ) and its sulfonated derivative(BSPQ) were prepared via two pathways and characterized by NMR, UV–vis, fluorescence and cyclic voltammetry spectroscopy....; 关键词：AZAARENES Deep LUMO levels n-type Organic semiconductor Polycyclic aromatic hydrocarbons

Metal organophosphates:electronic structure tuning from inert materials to universal alkali-metal-ion battery cathodes被引量：1: 《Rare Metals》2023年第1期122-133,共12页Wu-Jie Dong Jia-Bo Le Yan Jin Guo-Qing Zhang Bin Ye Peng Qin Fu-Qiang Huang; financially supported by the Science and Technology Commission of Shanghai Municipality (No. 22ZR1471300);the National Science Foundation of China (Nos. 21871008,51922103 and 21801247);the Key Research Program of Chinese Academy of Sciences (No.QYZDJ-SSW-JSC013);China Postdoctoral Science Foundation (Nos.2020M671242 and 2021T140688)。; Organic cathodes for alkali-metal-ion batteries attract great attentions in recent years,but the ion storage sites are limited to some finite functional groups.This is because an organic cathode must have proper lowes...; 关键词：Organic cathodes Alkali-metal-ion battery Lowest unoccupied molecular orbitals(LUMO) Organophosphates

DFT and TD-DFT Calculations of Orbital Energies and Photovoltaic Properties of Small Molecule Donor and Acceptor Materials Used in Organic Solar Cells: 《Journal of Renewable Materials》2022年第10期2553-2567,共15页Daniel Dodzi Yao Setsoafia Kiran Sreedhar Ram Hooman Mehdizadeh-Rad David Ompong Vinuthaa Murthy Jai Singh; DFT and TD-DFT calculations of HOMO and LUMO energies and photovoltaic properties are carried out on four selected pentathiophene donor and one IDIC-4F acceptor molecules using B3LYP and PBE0 functionals for the groun...; 关键词：ACCEPTOR DONOR DFT excitons HOMO LUMO small molecule electrophilic nucleophilic and reorganization energy

高级检索 检索式检索

时间限定

期刊范围

学科限定全选

高级检索 检索式检索

时间限定

期刊范围

学科限定全选

LUMO

检索结果分析

下载全文

高级检索检索式检索

时间限定

期刊范围

学科限定全选

高级检索 检索式检索

时间限定

期刊范围

学科限定全选

LUMO

检索结果分析

下载全文

用户登录

高级检索检索式检索