1. 新型光电转换材料

2. 多尺度模拟方法

3. 微流体及受限高分子扩散动力学

4. 计算机并行算法

   

070304-物理化学（含：化学物理）

理论与计算化学，多尺度模拟方法，光电材料模拟
量子力学，电动力学，统计力学
太阳能电池，光电化学体系

2004-09--2009-07   中国科学院化学研究所   博士学位
2002-02--2004-01   中国科学技术大学计算机科学与技术系   学士学位（双）
2000-09--2004-07   中国科学技术大学高分子科学与工程系   学士学位

​

2017-01~现在, 中国科学院福建物质结构研究所, 副研究员
2013-06~2016-12,厦门大学能源材料化学协同创新中心, 研究助手
2010-01~2013-06,香港大学化学系, 博士后

   

[1] Ya-Shu Wang, Xin Lu, Jin-Hui Song, Xiao Li, XiaoDong Tao, Lingyi Meng, Xu-Lin Chen, Can-Zhong Lu. Highly efficient ionic thermally activated delayed fluorescence emitters with short exciton lifetimes towards High-Performance Solution-Processed OLEDs. CHEMICAL ENGINEERING JOURNAL[J]. 2024, 482: 148865-, http://dx.doi.org/10.1016/j.cej.2024.148865.
[2] Ze-Ling Wu, Yu-Fu Sun, Xin Lv, Dong-Hai Zhang, Liang Zhou, Lingyi Meng, 陈旭林, Can-Zhong Lu. Thermally Activated Delayed Fluorescence Emitters Based on Rigid Lactam Acceptors: Simultaneously Achieving Desirable Emission Efficiency, Horizontal Orientation, and Reverse Intersystem Crossing. Advanced Functional Materials[J]. 2024, 2314533-, [3] Shao-Jie Wu, Xi-Feng Fu, Dong-Hai Zhang, Yu-Fu Sun, Xin Lu, Fu-Lin Lin, Lingyi Meng, Xu-Lin Chen, Can-Zhong Lu. Thermally Activated Delayed Fluorescence with Nanosecond Emission Lifetimes and Minor Concentration Quenching: Achieving High‐Performance Nondoped and Doped Blue OLEDs. Advanced Materials[J]. 2024, 2401724-, [4] Xin Lu, Shao-Jie Wu, Ya-Shu Wang, Shan-Yue Wei, Lingyi Meng, Xi-He Huang, 陈旭林, Can-Zhong Lu. Efficient doped and non-doped light-emitting diodes based on a TADF-emitting Cu4Br4 cluster. INORGANIC CHEMISTRY FRONTIERS[J]. 2024, 11: 2775-2783, [5] Fangfang Qi, Xin Lv, Jinhui Song, Xifeng Fu, Lingyi Meng, Can-Zhong Lu. Optoelectronic performance of perovskite Cs2KMI6 (M = Ga, In) based on high-throughput screening and first-principles calculations. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2023, 25(16): 11484-11492, http://dx.doi.org/10.1039/d3cp00732d.
[6] Tianxiang Zhao, Shanshan Jiang, Yashu Wang, Jiaxuan Hu, Fu-Lin Lin, Lingyi Meng, Peng Gao, Xu-Lin Chen, Can-Zhong Lu. Realizing High-Efficiency Orange-Red Thermally Activated Delayed Fluorescence Materials through the Construction of Intramolecular Noncovalent Interactions. Acs Applied Materials & Interfaces[J]. 2023, 15(25): 30543-30552, [7] Donghai Zhang, Shanshan Jiang, Xiaodong Tao, Fulin Lin, Lingyi Meng, Xu-Lin Chen, Can-Zhong Lu. Efficient Spin-flip between Charge-Transfer States for High-Performance Electroluminescence, Without an Intermediate Locally Excited State. RESEARCH[J]. 2023, 6: 0155-, [8] Yuan, Ming, Liu, Si, Li, Hong, Gao, Yifeng, Yu, Shui, Yu, Yaming, Meng, Lingyi, Liu, Wen, Zhang, Jiaoxia, Gao, Peng. Perovskite-loaded plasmonic gold nanorod composites enhanced solar cell performance. ADVANCED COMPOSITES AND HYBRID MATERIALS[J]. 2023, 6(1): http://dx.doi.org/10.1007/s42114-023-00627-2.
[9] Wang, Can, Xiong, Qiu, Zhang, Zilong, Meng, Lingyi, Li, Feng, Yang, Longkai, Wang, Xiaobing, Zhou, Qin, Fan, Weihang, Liang, Lusheng, Lien, ShuiYang, Li, Xin, Wu, Jihuai, Gao, Peng. Deciphering the Reduced Loss in High Fill Factor Inverted Perovskite Solar Cells with Methoxy-Substituted Poly(Triarylamine) as the Hole Selective Contact. ACS APPLIED MATERIALS & INTERFACES[J]. 2022, 14(10): 12640-12651, http://dx.doi.org/10.1021/acsami.1c23942.
[10] Wei, Shanyue, Yang, Mingxue, Zuo, Tao, Meng, Lingyi, Chen, Jing, Hu, Ting, Lu, CanZhong, Xie, Yiming. Anion-Tuned Synthesis of Ag Coordination Compounds: Approaches for Optimizing Second-Harmonic-Generation (SHG) Response. CRYSTAL GROWTH & DESIGN[J]. 2022, 22(1): 803-812, http://dx.doi.org/10.1021/acs.cgd.1c01292.
[11] Zuo, Tao, Qi, Fangfang, Yam, ChiYung, Jiang, Shanshan, Yang, Mingxue, Zhong, MingLong, Meng, Lingyi. Theoretical Insight into Optoelectronic Properties of All-Inorganic Copper-Based Perovskite Derivatives Cs2CuXCl6 (X = As, Sb, and Bi). RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2022, 96(14): 3179-3185, http://dx.doi.org/10.1134/S0036024423020292.
[12] Tao, XiaoDong, Wei, Zhuangzhuang, Meng, Lingyi, Chen, XuLin, Yang, Mingxue, Jing, YanYun, Zhang, DongHai, Lu, CanZhong. A meta-linkage strategy towards high-performance hosts for efficient blue thermally activated delayed fluorescence OLEDs. MATERIALS CHEMISTRY FRONTIERS[J]. 2022, 6(6): 748-756, http://dx.doi.org/10.1039/d1qm01660a.
[13] Ji, SiChao, Zhao, Tianxiang, Wei, Zhuangzhuang, Meng, Lingyi, Tao, XiaoDong, Yang, Mingxue, Chen, XuLin, Lu, CanZhong. Manipulating excited states via Lock/Unlock strategy for realizing efficient thermally activated delayed fluorescence emitters. CHEMICAL ENGINEERING JOURNAL[J]. 2022, 435: http://dx.doi.org/10.1016/j.cej.2022.134868.
[14] Zuo, Tao, Qi, Fangfang, Yam, ChiYung, Meng, Lingyi. Lead-free all-inorganic halide double perovskite materials for optoelectronic applications: progress, performance and design. PHYSICAL CHEMISTRY CHEMICAL PHYSICSnull. 2022, 24(44): 26948-26961, http://dx.doi.org/10.1039/d2cp03463h.
[15] Wei, Zhuangzhuang, Zuo, Tao, Jiang, Shanshan, Qi, Fangfang, Yang, Mingxue, Meng, Lingyi, Lu, CanZhong. Theoretically elucidating high photoluminescence performance of dimethylacridan-based blue-color thermally activated delayed fluorescent materials. NEW JOURNAL OF CHEMISTRY[J]. 2022, 46(7): 3464-3471, http://dx.doi.org/10.1039/d1nj05251a.
[16] Wei, Zhuangzhuang, Jiang, Shanshan, Qi, Fangfang, Lv, Xin, Song, Jinhui, Gu, Junjing, Meng, Lingyi, Lu, CanZhong. Predicting and Designing Thermally Activated Delayed Fluorescence Molecules with Balanced Delta E-ST and Transition Dipole Moment. ADVANCED THEORY AND SIMULATIONS[J]. 2022, 5(11): http://dx.doi.org/10.1002/adts.202200494.
[17] Li, JieQiong, Meng, Lingyi, Cheng, Jun. Thermodynamic Conditions for the Nernstian Response of the Flat Band Potential of the Metal Oxide Semiconductor: A Theoretical Study. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2022, 126(1): 578-587, http://dx.doi.org/10.1021/acs.jpcc.1c07625.
[18] Ji, SiChao, Jiang, Shanshan, Zhao, Tianxiang, Meng, Lingyi, Chen, XuLin, Lu, CanZhong. Efficient yellow and red thermally activated delayed fluorescence materials based on a quinoxaline-derived electron-acceptor. NEW JOURNAL OF CHEMISTRY[J]. 2022, 46(19): 8991-8998, http://dx.doi.org/10.1039/d2nj01072k.
[19] Bai, Ruixi, Yang, Fan, Meng, Lingyi, Zhao, Zhigang, Guo, Wanghuan, Cai, Chunqing, Zhang, Yang. Polyethylenimine functionalized and scaffolded graphene aerogel and the application in the highly selective separation of thorium from rare earth. MATERIALS & DESIGN[J]. 2021, 197: http://dx.doi.org/10.1016/j.matdes.2020.109195.
[20] Wei, Shanyue, Yang, Mingxue, Zuo, Tao, Meng, Lingyi, Chen, Jing, Hu, Ting, Lu, CanZhong, Xie, Yiming. Anion-Tuned Synthesis of Ag Coordination Compounds: Approaches for Optimizing Second-Harmonic-Generation (SHG) Response. CRYSTAL GROWTH & DESIGN. 2021, [21] Meng, Lingyi, Yam, ChiYung. Multiscale Quantum Mechanics/Electromagnetics Method for the Simulation of Photovoltaic Devices. Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile[J]. 2021, [22] Gao, Yifeng, Zhang, Jiaoxia, Zhang, Zhihao, Li, Zicheng, Xiong, Qiu, Deng, Longhui, Zhou, Qin, Meng, Lingyi, Du, Yitian, Zuo, Tao, Yu, Yaming, Lan, Zhang, Gao, Peng. Plasmon-Enhanced Perovskite Solar Cells with Efficiency Beyond 21 %: The Asynchronous Synergistic Effect of Water and Gold Nanorods. CHEMPLUSCHEM[J]. 2021, 86(2): 291-297, https://www.webofscience.com/wos/woscc/full-record/WOS:000621086400010.
[23] Yin, Wenxia, Meng, Lingyi, Yu, Tianjun, Chen, Jinping, Hu, Rui, Yang, Guoqiang, Zeng, Yi, Li, Yi. Crystallization and near-infrared emission from host-guest based supramolecular polymers. NEW JOURNAL OF CHEMISTRY[J]. 2021, 45(22): 9761-9765, http://dx.doi.org/10.1039/d1nj01398j.
[24] Meng, Lingyi, Yu, Xiaoyan, Du, Juan, Shi, Junjie, Lu, CanZhong, Gao, Peng. Marked Near-Infrared Response of 2D Ca3Sn2S7 Chalcogenide Perovskite via Solid and Electronic Structure Engineering. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2021, 125(37): 20241-20248, http://apps.webofknowledge.com/CitedFullRecord.do?product=UA&colName=WOS&SID=5CCFccWmJJRAuMzNPjj&search_mode=CitedFullRecord&isickref=WOS:000702017100010.
[25] Chen, XuLin, Tao, XiaoDong, Wei, Zhuangzhuang, Meng, Lingyi, Lin, FuLin, Zhang, DongHai, Jing, YanYun, Lu, CanZhong, 陈旭林. Thermally Activated Delayed Fluorescence Amorphous Molecular Materials for High-Performance Organic Light-Emitting Diodes. ACS APPLIED MATERIALS & INTERFACES[J]. 2021, 13(39): 46909-46918, [26] Liao, Mingyue, Wang, Tianming, Zuo, Tao, Meng, Lingyi, Yang, Mingxue, Chen, YanXin, Hu, Ting, Xie, Yiming. Design and Solvothermal Synthesis of Polyoxometalate-Based Cu(II)-Pyrazolate Photocatalytic Compounds for Solar-Light-Driven Hydrogen Evolution. INORGANIC CHEMISTRY[J]. 2021, 60(17): 13136-13149, http://dx.doi.org/10.1021/acs.inorgchem.1c01540.
[27] Liao, JianZhen, Meng, Lingyi, Weng, YanRan, Lan, JinFei, He, Hui, Cheng, XiaoHong, Mao, Lei, Ke, Hua, Lu, CanZhong. Radical-doped asymmetrical naphthalenediimides derivatives: Multiple stimuli chromism and their mechanical grinding toning with organic molecules. DYES AND PIGMENTS[J]. 2021, 193: http://dx.doi.org/10.1016/j.dyepig.2021.109503.
[28] Lin, Wanqing, Zhao, Zhigang, Yang, Fan, Liu, Zhaoli, Tan, Fengzhi, Xie, Meiying, Ma, Ying, Meng, Lingyi. Promising priority separation of europium from lanthanide by novel DGA-functionalized metal organic frameworks. MINERALS ENGINEERING[J]. 2021, 164: http://dx.doi.org/10.1016/j.mineng.2021.106831.
[29] Liao, Mingyue, Liu, Jia, Zuo, Tao, Meng, Lingyi, Yang, Yuqian, Wu, Jihuai, Lu, Canzhong, Sun, Weihai, Xie, Yiming. Defect Passivation through Cyclohexylethylamine Post-treatment for High-Performance and Stable Perovskite Solar Cells. ACS APPLIED ENERGY MATERIALS[J]. 2021, 4(11): 12848-12857, http://dx.doi.org/10.1021/acsaem.1c02536.
[30] Li, JieQiong, Meng, Lingyi, Cheng, Jun. Thermodynamic Conditions for the Nernstian Response of the Flat Band Potential of the Metal Oxide Semiconductor: A Theoretical Study. JOURNAL OF PHYSICAL CHEMISTRY C. 2021, [31] Kuang, Xiaofei, Meng, Lingyi, Lu, CanZhong. Unveiling electron transfer in a supramolecular aggregate for adaptive and autonomous photochromic response. ISCIENCE[J]. 2021, 24(9): http://dx.doi.org/10.1016/j.isci.2021.102956.
[32] Hu, Ting, Hu, Chunli, Li, Yuhang, Meng, Lingyi, Xie, Yiming, Liao, Mingyue, Zhong, Guiming, Lu, CanZhong. Synthesis and characterization of a nanocluster-based silver(i)tert-butylethynide compound with a large second-harmonic generation response. NANOSCALE[J]. 2020, 12(22): 11847-11857, https://www.webofscience.com/wos/woscc/full-record/WOS:000542747100006.
[33] Liu, Si, Liang, Lusheng, Meng, Lingyi, Tian, Xiangdong, Zhang, Zhuangzhuang, Yu, Yaming, Lan, Zhang, Wu, Jihuai, Zhang, Jiaoxia, Gao, Peng. Synergy of Plasmonic Silver Nanorod and Water for Enhanced Planar Perovskite Photovoltaic Devices. SOLAR RRL[J]. 2020, 4(2): http://dx.doi.org/10.1002/solr.201900231.
[34] Li, Xin, Tian, Xiangdong, Liu, Siying, Wu, Chen, Han, Yu, Meng, Lingyi, Song, Liang, Zhang, Yun. Self-assembled vertically aligned silver nanorod arrays prepared by evaporation-induced method as high-performance SERS substrates. JOURNAL OF MATERIALS SCIENCE[J]. 2020, 55(28): 14019-14030, https://www.webofscience.com/wos/woscc/full-record/WOS:000543071300006.
[35] Zhang, Zhihao, Li, Zicheng, Meng, Lingyi, Lien, ShuiYang, Gao, Peng. Perovskite-Based Tandem Solar Cells: Get the Most Out of the Sun. ADVANCED FUNCTIONAL MATERIALSnull. 2020, 30(38): http://dx.doi.org/10.1002/adfm.202001904.
[36] Jia, JiHui, Liang, Dong, Yu, Ronmin, Chen, XuLin, Meng, Lingyi, Chang, JianFei, Liao, JianZhen, Yang, Mingxue, Li, XiaoNing, Lu, CanZhong. Coordination-Induced Thermally Activated Delayed Fluorescence: From Non-TADF Donor-Acceptor-Type Ligand to TADF-Active Ag-Based Complexes. CHEMISTRY OF MATERIALS[J]. 2020, 32(1): 620-629, https://www.webofscience.com/wos/woscc/full-record/WOS:000507721600063.
[37] Li, JieQiong, Meng, Lingyi, Sprik, Michiel, Cheng, Jun. Thermodynamic Investigation of Proton/Electron Interplay on the Pourbaix Diagram at the TiO2/Electrolyte Interface. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2020, 124(35): 19003-19014, https://www.webofscience.com/wos/woscc/full-record/WOS:000566496200017.
[38] Chen, Jing, Xie, Ziyu, Meng, Lingyi, Hu, Ziying, Kuang, Xiaofei, Xie, Yiming, Lu, CanZhong. Luminescence Tunable Europium and Samarium Complexes: Reversible On/Off Switching and White-Light Emission. INORGANIC CHEMISTRY[J]. 2020, 59(10): 6963-6977, http://dx.doi.org/10.1021/acs.inorgchem.0c00392.
[39] Meng, Lingyi, Wei, Zhuangzhuang, Zuo, Tao, Gao, Peng. Finding junction partners for CsPbI3 in a two-terminal tandem solar cell: A theoretical prospect. NANO ENERGY[J]. 2020, 75: http://dx.doi.org/10.1016/j.nanoen.2020.104866.
[40] Ke, Hua, Hu, Fen, Meng, Lingyi, Chen, QiHua, Lai, QianSheng, Li, ZeChen, Huang, ZeLong, Liao, JianZhen, Qiu, JianDing, Lu, CanZhong. Ultrastable radical-doped coordination compounds with antimicrobial activity against antibiotic-resistant bacteria. CHEMICAL COMMUNICATIONS[J]. 2020, 56(92): 14353-14356, https://www.webofscience.com/wos/woscc/full-record/WOS:000591568400039.
[41] Kuang, Xiaofei, Chen, Shanci, Meng, Lingyi, Chen, Jing, Wu, Xiaoyuan, Zhang, Guanhua, Zhong, Guiming, Hu, Ting, Li, Yuhang, Lu, CanZhong. Supramolecular aggregation of a redox-active copper-naphthalenediimide network with intrinsic electron conduction. CHEMICAL COMMUNICATIONS[J]. 2019, 55(11): 1643-1646, https://www.webofscience.com/wos/woscc/full-record/WOS:000457645500023.
[42] Meng, Lingyi, Yam, ChiYung, Chen, Quan, IEEE. Electromagnetic-Semiconductor Coupled Solver in Multsicale Simualtions. 2019 INTERNATIONAL APPLIED COMPUTATIONAL ELECTROMAGNETICS SOCIETY SYMPOSIUM - CHINA (ACES), VOL 1null. 2019, http://apps.webofknowledge.com/CitedFullRecord.do?product=UA&colName=WOS&SID=5CCFccWmJJRAuMzNPjj&search_mode=CitedFullRecord&isickref=WOS:000570405600122.
[43] Zhong, Guiming, Chen, Huixin, Cheng, Yong, Meng, Lingyi, Liu, Haodong, Liu, Zigeng, Zheng, Guorui, Xiang, Yuxuan, Liu, Xiangsi, Li, Qi, Zhang, Qiaobao, Yue, Hongjun, Lu, Canzhong, Yang, Yong. Insights into the lithiation mechanism of CFx by a joint high-resolution F-19 NMR, in situ TEM and Li-7 NMR approach. JOURNAL OF MATERIALS CHEMISTRY A[J]. 2019, 7(34): 19793-19799, [44] XiaoNing Li, Mingxue Yang, XuLin Chen, JiHui Jia, WanWan Zhao, XiaoYuan Wu, SaSa Wang, Lingyi Meng, CanZhong Lu. Synergistic Intra‐ and Intermolecular Noncovalent Interactions for Ultralong Organic Phosphorescence. Small[J]. 2019, 15(45): https://www.doi.org/10.1002/smll.201903270.
[45] Liao, JianZhen, Meng, Lingyi, Jia, JiHui, Liang, Dong, Chen, XuLin, Yu, RongMin, Kuang, XiaoFei, Lu, CanZhong. Anion-pi Interaction-Induced Room-Temperature Phosphorescence of a Polyoxometalate-Based Charge-Transfer Hybrid Material. CHEMISTRY-A EUROPEAN JOURNAL[J]. 2018, 24(41): 10498-10502, http://dx.doi.org/10.1002/chem.201801639.
[46] 孟令一. Anion-π Interaction-Induced Room-Temperature Phosphorescence of the Polyoxometalate-Based Charge-Transfer Hybrid Material. Chemistry - A European Journal. 2018, [47] Canzhong Lu. Lone pair-π interaction-induced generation of photochromic coordination networks with photoswitchable conductance. Chem. Commun.. 2017, [48] Liao, JianZhen, Chang, JianFei, Meng, Lingyi, Zhang, HaiLong, Wang, SaSa, Lu, CanZhong. Lone pair-pi interaction-induced generation of photochromic coordination networks with photoswitchable conductance. CHEMICAL COMMUNICATIONS[J]. 2017, 53(70): 9701-9704, https://www.webofscience.com/wos/woscc/full-record/WOS:000409381800004.
[49] Meng, Lingyi, Zhang, Yu, Yam, ChiYung. Multiscale Study of Plasmonic Scattering and Light Trapping Effect in Silicon Nanowire Array Solar Cells. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2017, 8(3): 571-575, http://dx.doi.org/10.1021/acs.jpclett.6b02836.
[50] Yam, ChiYung, Meng, Lingyi, Zhang, Yu, Chen, GuanHua. A multiscale quantum mechanics/electromagnetics method for device simulations. CHEMICAL SOCIETY REVIEWSnull. 2015, 44(7): 1763-1776, https://www.webofscience.com/wos/woscc/full-record/WOS:000351606600004.
[51] Shuai, Zhigang, Meng, Lingyi, Jiang, Yuqian, Yang, Y, Li, G. Theoretical Modeling of the Optical and Electrical Processes in Polymeric Solar Cells. PROGRESS IN HIGH-EFFICIENT SOLUTION PROCESS ORGANIC PHOTOVOLTAIC DEVICES: FUNDAMENTALS, MATERIALS, DEVICES AND FABRICATIONnull. 2015, 130: 101-142, https://www.webofscience.com/wos/woscc/full-record/WOS:000377251300005.
[52] Meng, Lingyi, Yam, ChiYung, Zhang, Yu, Wang, Rulin, Chen, GuanHua. Multiscale Modeling of Plasmon-Enhanced Power Conversion Efficiency in Nanostructured Solar Cells. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2015, 6(21): 4410-4416, http://dx.doi.org/10.1021/acs.jpclett.5b01913.
[53] Zhang, Yu, Meng, LingYi, Yam, ChiYung, Chen, GuanHua. Quantum-Mechanical Prediction of Nanoscale Photovoltaics. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2014, 5(7): 1272-1277, https://www.webofscience.com/wos/woscc/full-record/WOS:000333947700037.
[54] Meng, Lingyi, Yin, Zhenyu, Yam, ChiYung, Koo, SiuKong, Chen, Quan, Wong, Ngai, Chen, GuanHua. Frequency-domain multiscale quantum mechanics/electromagnetics simulation method. JOURNAL OF CHEMICAL PHYSICS[J]. 2013, 139(24): https://www.webofscience.com/wos/woscc/full-record/WOS:000329191800012.
[55] Meng, Lingyi, Yam, ChiYung, Koo, SiuKong, Chen, Quan, Wong, Ngai, Chen, GuanHua. Dynamic Multiscale Quantum Mechanics/Electromagnetics Simulation Method. JOURNAL OF CHEMICAL THEORY AND COMPUTATION[J]. 2012, 8(4): 1190-1199, https://www.webofscience.com/wos/woscc/full-record/WOS:000302487700004.
[56] 江雷. Water Transport and Purification in Nanochannels Controlled by Asymmetric Wettability. SMALL[J]. 2011, 7(15): 2225-2231, https://www.webofscience.com/wos/woscc/full-record/WOS:000294361200014.
[57] Meng, Lingyi, Wang, Dong, Li, Qikai, Yi, Yuanping, Bredas, JeanLuc, Shuai, Zhigang. An improved dynamic Monte Carlo model coupled with Poisson equation to simulate the performance of organic photovoltaic devices. JOURNAL OF CHEMICAL PHYSICS[J]. 2011, 134(12): https://www.webofscience.com/wos/woscc/full-record/WOS:000289151400007.
[58] Shang, Yuan, Li, Qikai, Meng, Lingyi, Wang, Dong, Shuai, Zhigang. Computational characterization of organic photovoltaic devices. THEORETICAL CHEMISTRY ACCOUNTS[J]. 2011, 129(3-5): 291-301, http://dx.doi.org/10.1007/s00214-011-0924-x.
[59] Yam, ChiYung, Meng, Lingyi, Chen, GuanHua, Chen, Quan, Wong, Ngai. Multiscale quantum mechanics/electromagnetics simulation for electronic devices. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2011, 13(32): 14365-14369, https://www.webofscience.com/wos/woscc/full-record/WOS:000293516200011.
[60] 孟令一. Theoretical Study on Self-Assembly in Organic Materials. Frontiers of Chemistry in China. 2010, [61] Meng, Lingyi, Shang, Yuan, Li, Qikai, Li, Yongfang, Zhan, Xiaowei, Shuai, Zhigang, Kimber, Robin G E, Walker, Alison B. Dynamic Monte Carlo Simulation for Highly Efficient Polymer Blend Photovoltaics. JOURNAL OF PHYSICAL CHEMISTRY B[J]. 2010, 114(1): 36-41, http://dx.doi.org/10.1021/jp907167u.
[62] Shang, Yuan, Li, Qikai, Meng, Lingyi, Wang, Dong, Shuai, Zhigang. Device simulation of low-band gap polymer solar cells: Influence of electron-hole pair dissociation and decay rates on open-circuit voltage. APPLIED PHYSICS LETTERS[J]. 2010, 97(14): http://dx.doi.org/10.1063/1.3494527.
[63] Meng LingYi, Li QiKai, Shuai ZhiGang. Effects of charge distribution on water filling process in carbon nanotube. SCIENCE IN CHINA SERIES B-CHEMISTRY[J]. 2009, 52(2): 137-143, http://dx.doi.org/10.1007/s11426-009-0016-0.
[64] 孟令一, 李启楷, 帅志刚. 电荷修饰对碳纳米管水分子填充过程的影响. 中国科学：B辑[J]. 2008, 38(12): 1063-1069, http://lib.cqvip.com/Qikan/Article/Detail?id=29121667.
[65] Meng, Lingyi, Li, Qikai, Shuai, Zhigang. Effects of size constraint on water filling process in nanotube. JOURNAL OF CHEMICAL PHYSICS[J]. 2008, 128(13): https://www.webofscience.com/wos/woscc/full-record/WOS:000254778800044.

（1） Theoretical Modeling of the Optical and Electrical Processes in Organic Solar Cells. In Progress in High-Efficient Solution Process Organic Photovoltaic Devices, Springer Berlin Heidelberg, 2015-06, 第 2 作者

   

（ 1 ） 纳米结构光电转换材料的多尺度模拟研究, 主持, 国家级, 2018-01--2021-12
（ 2 ） 新型能源材料的多尺度量子力学/电动力学模拟研究, 主持, 国家级, 2015-01--2017-12
（ 3 ） 固/液界面光化学转化过程的动力学Monte Carlo方法的发展与应用, 主持, 研究所（学校）, 2018-01--2019-12
（ 4 ） 面向新型能源材料体系的理论模拟方法的发展与应用, 主持, 省级, 2017-12--2018-12

（1）Multiscale Simulations of Nanostructured Solar Cells and Novel Optoelectronic Materials   孟令一   2018-06-16
（2）新型光电功能材料的多尺度模拟   中国化学会第31届学术年会   孟令一   2018-05-07
（3）纳米结构太阳能电池的多尺度模拟   第十三届全国量子化学会议   孟令一   2017-06-11
（4）Multiscale Simulations of Plasmonic Solar Cells   孟令一   2016-09-01
（5）A multiscale simulation framework for novel photovoltaic materials   孟令一   2015-06-19
（6）新型太阳能电池的多尺度量子力学/电动力学模拟   中国化学会第29届学术年会   孟令一   2014-08-06
（7）多尺度量子力学/电动力学模拟方法及其应用    第十二届全国量子化学会议   孟令一   2014-06-13
（8）Multiscale Quantum Mechanics/Electromagnetics Method and Its Applications   孟令一   2014-05-28