作者：郝亚南

学位名称：硕士

出处：北京理工大学 2018

关键词：Co/Ni-MoN；析氢反应；产氧反应；氧还原反应；理论计算；多功能催化剂；锌-空气电池

摘要：人类的发展离不开能源燃料的使用,然而由于化石燃料的过度消耗,使得全球变暖,环境污染和能源安全等问题日益严重。氢气（H 2 ）,由于其具有较高的重量能量密度,能量转换过程中零污染,引起了广泛的关注,并有望成为传统化石燃料的替代物。为了更加高效、安全地利用氢能等其他新能源,先进的能源存储与转化装置,如燃 ...

作者：田萌

学位名称：硕士

出处：北京理工大学化学学院 2016

关键词：高能密度化合物；爆炸性能；稳定性；密度泛函

摘要：当前各国国防和军事事业的迅速发展向高能材料的研究提出了更高的要求。寻求爆炸性能和稳定性之间俱佳的高能材料成为这一领域的研究热点。由于棱柱烷和芳香环类化合物具有张力大、密度大等高能材料的潜质，因此受到广泛的关注。在本工作中，我们设计了一系列棱柱烷和芳香环的衍生物，采用DFT-B3LYP/6-31G ( ...

作者：郭艳艳

学位名称：硕士

出处：北京理工大学化学学院 2016

关键词：高能密度化合物；爆炸性能；稳定性；密度泛函理论

摘要：当前含能材料研究的主要目的是寻找具有更高爆炸性能、更低感度的新型高能密度化合物。近年来,由于环状和笼状化合物具有张力高、密度大、燃烧时能够释放出更多的能量而受到越来越多的关注。本文采用密度泛函理论方法(DFT),计算了以环烷烃和五棱柱为母体的两类化合物的爆炸性能和稳定性,并与传统的含能化合物作对比, ...

作者：Jie Yang;Wei-Lu Ding;Quan-Song Li;Ze-Sheng Li （¹ Key Laboratory of Cluster Science of Ministry of Education, Beijing Key Laboratory of Photoelectronic/Electrophotonic Conversion Materials, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing 100081, China. ² Beijing Key Laboratory of Ionic Liquids Clean Process, CAS Key Laboratory of Green Process and Engineering, State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China.）

出处：Molecules (Basel, Switzerland) 2023

关键词：charge transfer;charge transport;density functional theory;non-fullerene acceptor-based organic solar cells;organoboron.

摘要：An organoboron small-molecular acceptor (OSMA) M_B←N containing a boron-nitrogen coordination bond (B←N) exhibits good light absorption in o ...

作者：Di Mu;Quan-Song Li （^a Key Laboratory of Cluster Science of Ministry of Education, Beijing Key Laboratory of Photoelectronic/Electrophotonic Conversion Materials, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, China E-mail: liquansong@bit.edu.cn）

出处：Physical Chemistry Chemical Physics 2023

关键词：PERTURBATION-THEORY;CURTIUS REARRANGEMENT;EXCITED-STATES;BORYLENES;TRANSITION;SPECTROSCOPY;DINITROGEN;REDUCTION;SPECTRUM;CLUSTER

摘要：Organic borylenes are a kind of highly reactive species, which play important roles in a lot of reactions as vigorous intermediates. In this work, we ...

作者：Haoran Wei¹;Yi Zeng¹;Quansong Li¹;Xiaoyan Zheng^{1   2}; （¹ Key Laboratory of Cluster Science of Ministry of Education, Beijing Key Laboratory of Photoelectronic/Electro-photonic Conversion Materials, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, China. liquansong@bit.edu.cn. ² Guangdong Provincial Key Laboratory of Luminescence from Molecular Aggregates (South China University of Technology), Guangzhou 510640, China.）

出处：Physical chemistry chemical physics : PCCP 2022

关键词：AGGREGATION-INDUCED EMISSION;REACTION-PATH;CONICAL INTERSECTION;DENSITY FUNCTIONALS;PHOTOCHROMISM;DERIVATIVES;MEMORIES;MODEL

摘要：Aggregation-induced emission (AIE) materials with photocyclization (PC) reactions exhibit rich photophysical and photochemical activities. Understandi ...

作者：Xiufang Hou;Weiyi Zhang;Quan-Song Li （¹ Shaanxi Key Laboratory of Chemical Reaction Engineering, College of Chemistry and Chemical Engineering, Yan\'an University, Yan\'an, Shaanxi 716000, China. houxiufang@yau.edu.cn. ² Key Laboratory of Cluster Science of Ministry of Education, Beijing Key Laboratory of Photoelectronic/Electrophotonic Conversion Materials, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, China. liquansong@bit.edu.cn.）

出处：Physical chemistry chemical physics : PCCP 2023

摘要：Surface passivation by organic dyes has been an effective strategy for simultaneous enhancement of the efficiency and stability of perovskite solar ce ...

作者：Qian Guo¹;Quan-Song Li¹;CA1 （¹Key Laboratory of Cluster Science of Ministry of Education, Beijing Key Laboratory of Photoelectronic/Electrophotonic Conversion Materials, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing 100081, China）

出处：ACS Applied Energy Materials 2023

关键词：perovskite solar cells;electron transport material;naphthalene diimide derivatives;interfacial properties;density functional theory

摘要：In perovskite solar cells (PSCs), the electron transport layer (ETL) plays an important part in the extraction and transport of photogenerated electro ...

作者：高远君，常雪萍，刘向洋，李全松，崔刚龙，WalterThiel （教育部理论计算光化学重点实验室 北京师范大学化学学院北京；北京理工大学化学化工学院北京；马克思-普朗克煤炭研究所）

出处：第十三届全国量子化学会议 2017

关键词：AIE；四苯乙烯衍生物；静态电子结构计算；非绝热动力学模拟；光环化

摘要：聚集诱导发光1(AIE)现象的发现为有机发光材料领域打开了一扇新的大门。其中，四苯乙烯2(TPE)是常见的构建AIE 化合物的基元。

作者：Jie Yang;Quan-Song Li;Ze-Sheng Li （Key Laboratory of Cluster Science of Ministry of Education, Beijing Key Laboratory of Photoelectronic/Electrophotonic Conversion Materials, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing 100081, ChinaKey Laboratory of Cluster Science of Ministry of Education, Beijing Key Laboratory of Photoelectronic/Electrophotonic Conversion Materials, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, China\';¹\'1ORCID(s): 0000-0002-1462-5410[2]2ORCID(s): 0000-0002-6993-8414）

出处：Colloids and Surfaces A: Physicochemical and Engineering Aspects 2023

关键词：Organic solar cells;Active layer morphology;Charge-transfer process;Molecular dynamics;Density functional theory

摘要：Active layer morphology and interfacial charge-transfer (CT) properties in organic solar cells (OSCs) greatly affect device performance but are diffic ...