070304-物理化学（含：化学物理）

理论与计算化学,生物大分子模拟

1994-09--1997-06 四川大学 博士学位
1991-09--1994-06 四川大学 硕士学位
1987-09--1991-06 四川大学 学士学位

-- 研究生

-- 博士

   

2004-09--今 中国科学院武汉物理与数学研究所 研究员
1999-12--2004-09 National University of Singapore Research Fellow
1997-09--1999-10 南京大学化学学院 博士后

   

[1] Mingjuan Yang, Tong Chemg, Rui Zheng, Hongwei Song, Minghui Yang. Ten-Dimensional Quantum Dynamics Study of H+CH3D→H2+CH2D Reaction. Chinese Journal of Chemical Physics[J]. 2022, 35(1): 213-, [2] Jinghui Yu, Dezhun Shan, Hongwei Song, 杨明晖. A novel hybrid machine learning model for predicting rate constants of the reactions between alkane and CH3 radical. Fuel[J]. 2022, 322: 124150-, [3] Hongwei Song, Weiyu Xie, Chaoyang Zhang, 杨明晖. Toward a Comprehensive Understanding of Mode-Specific Dynamics of Polyatomic Reactions: A Full-Dimensional Quantum Dynamics Study of the H + NH3 Reaction. Journal of Physical Chemistry A[J]. 2022, 126: 663-, [4] Yang Minghui. A Ten-Dimensional Quantum Dynamics Model for the X + YCAB 2 Reaction: Application to H + CH4 Reactio. Journal of Chemical Physics. 2020, [5] Luo, Yanju, Li, Shuaibing, Zhao, Yihuan, Li, Chuan, Pang, Zhenguo, Huang, Yan, Yang, Minghui, Zhou, Liang, Zheng, Xujun, Pu, Xuemei, Lu, Zhiyun. An Ultraviolet Thermally Activated Delayed Fluorescence OLED with Total External Quantum Efficiency over 9%. ADVANCEDMATERIALS[J]. 2020, 32(32): https://www.webofscience.com/wos/woscc/full-record/WOS:000544915200001.
[6] Lu, Junhui, Yu, Jinhui, Song, Hongwei, Yang, Minghui. Machine learning of the rate constants for the reaction between alkanes and hydrogen/oxygen atom. COMMUNICATIONS IN INFORMATION AND SYSTEMS[J]. 2019, 19(4): 391-403, [7] Liu Rui, Song Hongwei, Yang Minghui. understandingrotationalmodespecificityintheo3pchd3ohcd3reactionbysimplereactantalignmentpictures. CHINESEJOURNALOFCHEMICALPHYSICS[J]. 2019, 32(1): 46-, http://ir.wipm.ac.cn/handle/112942/20569, http://www.irgrid.ac.cn/handle/1471x/6858938, http://ir.wipm.ac.cn/handle/112942/20570.
[8] Guo, Yue, Duan, Mojie, Yang, Minghui. The Observation of Ligand-Binding-Relevant Open States of Fatty Acid Binding Protein by Molecular Dynamics Simulations and a Markov State Model. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES[J]. 2019, 20(14): https://doaj.org/article/da51f6a57cf94ae7a704f6b656a2b69f.
[9] Yang Minghui. Tracking Ultrafast Bond Dissociation Dynamics at 0.1 A Resolution by Femtosecond Extreme Ultraviolet Absorption Spectroscopy. JPHYSCHEMLETT. 2018, [10] Yang Minghui. Theoretical Studies of Strong-Field Photoionization of Ch3I.. Chem. Phys.. 2018, [11] Hu, Xixi, Yang, Minghui, Xie, Daiqian, Guo, Hua. Vibrational enhancement in the dynamics of ammonia dissociative chemisorption on Ru(0001). JOURNAL OF CHEMICAL PHYSICS[J]. 2018, 149(4): http://dx.doi.org/10.1063/1.5043517.
[12] Na Liu, Mojie Duan, Minghui Yang. Structural Properties of Human IAPP Dimer in Membrane Environment Studied by All-Atom Molecular Dynamics Simulations. SCIENTIFIC REPORTS[J]. 2017, 7(1): https://doaj.org/article/0183a43688614fc2b079b7a9966999ad.
[13] Luo, Yanju, Wang, Yan, Chen, Shiqi, Wang, Ning, Qi, Yige, Zhang, Xiaogen, Yang, Minghui, Huang, Yan, Li, Ming, Yu, Junsheng, Luo, Daibing, Lu, Zhiyun. Facile Access to Twisted Intramolecular Charge-Transfer Fluorogens Bearing Highly Pretwisted Donor-Acceptor Systems Together with Readily Fine-Tuned Charge-Transfer Characters. SMALL[J]. 2017, 13(20): http://dx.doi.org/10.1002/smll.201604113.
[14] Zhengrong Wei, Jialin Li, Lin Wang, Soo Teck See, Mark Hyunpong Jhon, Yingfeng Zhang, Fan Shi, Minghui Yang, ZhiHeng Loh. Elucidating the origins of multimode vibrational coherences of polyatomic molecules induced by intense laser fields. NATURE COMMUNICATIONS[J]. 2017, 8(1): https://doaj.org/article/4fd22ab46a834cb99dcae6c5f69d85bb.
[15] Yu, HuaGen, Song, Hongwei, Yang, Minghui. A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C2H3. JOURNAL OF CHEMICAL PHYSICS[J]. 2017, 146(22): https://www.webofscience.com/wos/woscc/full-record/WOS:000403373900023.
[16] Qi, Ji, Song, Hongwei, Yang, Minghui, Palma, Juliana, Manthe, Uwe, Guo, Hua. Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction. JOURNAL OF CHEMICAL PHYSICS[J]. 2016, 144(17): http://dx.doi.org/10.1063/1.4948547.
[17] Xie, Changjian, Jiang, Bin, Yang, Minghui, Guo, Hua. State-to-State Mode Specificity in F + CHD3 -> HF/DF + CD3/CHD2 Reaction. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2016, 120(33): 6521-6528, http://ir.wipm.ac.cn/handle/112942/9589.
[18] Gao, Kaifu, Jia, Ya, Yang, Minghui. A Network of Conformational Transitions Revealed by Molecular Dynamics Simulations of the Binary Complex of Escherichia coli 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase with MgATP. BIOCHEMISTRY[J]. 2016, 55(49): 6931-6939, http://ir.wipm.ac.cn/handle/112942/9987.
[19] Wang, Yan, Song, Hongwei, Szabo, Istvan, Czako, Gabor, Guo, Hua, Yang, Minghui. Mode-Specific S(N)2 Reaction Dynamics. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2016, 7(17): 3322-3327, http://ir.wipm.ac.cn/handle/112942/9586.
[20] Song, Hongwei, Yang, Minghui, Guo, Hua. Communication: Equivalence between symmetric and antisymmetric stretching modes of NH3 in promoting H + NH3 -> H-2 + NH2 reaction. JOURNAL OF CHEMICAL PHYSICS[J]. 2016, 145(13): https://www.webofscience.com/wos/woscc/full-record/WOS:000386156200002.
[21] Jiang, Bin, Song, Hongwei, Yang, Minghui, Guo, Hua. Quantum dynamics of water dissociative chemisorption on rigid Ni(111): An approximate nine-dimensional treatment. JOURNAL OF CHEMICAL PHYSICS[J]. 2016, 144(16): http://ir.wipm.ac.cn/handle/112942/9360.
[22] Yang Minghui. uantum Dynamics of Polyatomic Dissociative Chemisorption on Transition Metal Surfaces: Mode Specificity and Bond Selectivity. Chem. Soc. Rev.. 2016, [23] Lu, Dandan, Qi, Ji, Yang, Minghui, Behler, Joerg, Song, Hongwei, Li, Jun. Mode specific dynamics in the H-2 + SH -> H + H2S reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2016, 18(42): 29113-29121, http://ir.wipm.ac.cn/handle/112942/9965.
[24] Chen, Liuyang, Shao, Kejie, Chen, Jun, Yang, Minghui, Zhang, Dong H. Full-dimensional quantum dynamics study of the H-2 + C2H -> H + C2H2 reaction on an ab initio potential energy surface. JOURNAL OF CHEMICAL PHYSICS[J]. 2016, 144(19): http://dx.doi.org/10.1063/1.4948996.
[25] Song, Hongwei, Lu, Yunpeng, Li, Jun, Yang, Minghui, Guo, Hua. Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface. JOURNAL OF CHEMICAL PHYSICS[J]. 2016, 144(16): http://ir.wipm.ac.cn/handle/112942/9361.
[26] Duan, Mojie, Liu, Na, Zhou, Wenfang, Li, Dan, Yang, Minghui, Hou, Tingjun. Structural Diversity of Ligand-Binding Androgen Receptors Revealed by Microsecond Long Molecular Dynamics Simulations and Enhanced Sampling. JOURNAL OF CHEMICAL THEORY AND COMPUTATION[J]. 2016, 12(9): 4611-4619, http://dx.doi.org/10.1021/acs.jctc.6b00424.
[27] Zheng Rui, Zheng Limin, Lu Yunpeng, Yang Minghui. Theoretical studies for the N2-N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies.. THE JOURNAL OF CHEMICAL PHYSICS. 2015, [28] Wang, Yan, Li, Jun, Chen, Liuyang, Lu, Yunpeng, Yang, Minghui, Guo, Hua. Mode specific dynamics of the H-2 + CH3 -> H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods. JOURNAL OF CHEMICAL PHYSICS[J]. 2015, 143(15): http://ir.wipm.ac.cn/handle/112942/9023.
[29] Liu, Na, Yang, Minghui. An eight-dimensional quantum dynamics study of the Cl + CH4 -> HCl + CH3 reaction. JOURNAL OF CHEMICAL PHYSICS[J]. 2015, 143(13): http://ir.wipm.ac.cn/handle/112942/8195.
[30] Yang Minghui. Time-Dependent Wave Packet Study Study of the H2 + CH3→H + CH4 Reaction. J. Chem. Phys.. 2015, [31] Gao, Kaifu, He, Hongqing, Yang, Minghui, Yan, Honggao. Molecular Dynamics Simulations of the Escherichia coli HPPK Apoenzyme Reveal a Network of Conformational Transitions. BIOCHEMISTRY[J]. 2015, 54(44): 6734-6742, http://ir.wipm.ac.cn/handle/112942/9052.
[32] Wang, Yan, Li, Jun, Guo, Hua, Yang, Minghui. A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration. THEORETICAL CHEMISTRY ACCOUNTS[J]. 2014, 133(10): http://ir.wipm.ac.cn/handle/112942/1365.
[33] Yang Minghui. A novel fluorescent pH probe with valuable pKa based on twisted intramolecular charge transfer mechanism ,and its applications in cell imaging. 2014, [34] Liu, Rui, Wang, Fengyan, Jiang, Bin, Czako, Gabor, Yang, Minghui, Liu, Kopin, Guo, Hua. Rotational mode specificity in the Cl + CHD3 -> HCl + CD3 reaction. JOURNAL OF CHEMICAL PHYSICS[J]. 2014, 141(7): http://dx.doi.org/10.1063/1.4892598.
[35] Yang, Yang, Liu, Rui, Wan, Renzhuo, Yang, Minghui. SEVEN-DIMENSIONAL QUANTUM DYNAMICS STUDY OF THE H-2 + NH2 -> H + NH3 REACTION ON AN INTERPOLATED POTENTIAL ENERGY SURFACE. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY[J]. 2013, 12(6): http://ir.wipm.ac.cn/handle/112942/839.
[36] Jiang, Bin, Liu, Rui, Li, Jun, Xie, Daiqian, Yang, Minghui, Guo, Hua. Mode selectivity in methane dissociative chemisorption on Ni(111). CHEMICAL SCIENCE[J]. 2013, 4(8): 3249-3254, http://dx.doi.org/10.1039/c3sc51040a.
[37] Zheng, Limin, Lee, SooYing, Lu, Yunpeng, Yang, Minghui. Theoretical studies of the CO2-N2O van der Waals complex: Ab initio potential energy surface, intermolecular vibrations, and rotational transition frequencies. JOURNAL OF CHEMICAL PHYSICS[J]. 2013, 138(4): http://www.irgrid.ac.cn/handle/1471x/961119.
[38] Song, Hongwei, Lee, SooYing, Yang, Minghui, Lu, Yunpeng. Full-dimensional quantum calculations of the vibrational states of H-5(+). JOURNAL OF CHEMICAL PHYSICS[J]. 2013, 138(12): http://ir.wipm.ac.cn/handle/112942/1028.
[39] Fu, Hong, Zheng, Limin, Yang, Minghui. Accelerating modified Shepard interpolated potential energy calculations using graphics processing units. COMPUTER PHYSICS COMMUNICATIONS[J]. 2013, 184(4): 1150-1154, http://dx.doi.org/10.1016/j.cpc.2012.12.005.
[40] Yang Minghui. QCT and QM calculations of the Cl(2P) + NH3 reaction: influence of the reactant well on the Dynamics.. Physics Chemistry Chemical. Physics. 2012, [41] Yang Minghui. Mode Selectivity for a "Central" Barrier Reaction: Eight-Dimensional Quantum Studies of the O(3P) + CH4 → OH + CH3 Reaction on an Ab Initio Potential Energy Surface. 2012, [42] Cao, Chenyu, Mao, Jiezhen, Li, Fang, Yang, Minghui, He, Hongqing, Jiang, Ling, Liu, Maili. Understanding the Interaction between Valsartan and Detergents by NMR Techniques and Molecular Dynamics Simulation. JOURNAL OF PHYSICAL CHEMISTRY B[J]. 2012, 116(25): 7470-7478, http://ir.wipm.ac.cn/handle/112942/1693.
[43] Yang Minghui. Molecular Dynamics Simulations of Helix Boundle of Proteins using UNRES Force Field and All-Atom Force Field. Journal of Theoretical and Computational Chemistry. 2012, [44] Liu, Rui, Xiong, Hongwei, Yang, Minghui. An eight-dimensional quantum mechanical Hamiltonian for X+YCZ(3) system and its applications to H+CH4 reaction. JOURNAL OF CHEMICAL PHYSICS[J]. 2012, 137(17): http://ir.wipm.ac.cn/handle/112942/1628.
[45] Zheng, Limin, Lu, Yunpeng, Lee, SooYing, Fu, Hong, Yang, Minghui. Theoretical studies of the N2O van der Waals dimer: Ab initio potential energy surface, intermolecular vibrations and rotational transition frequencies. JOURNAL OF CHEMICAL PHYSICS[J]. 2011, 134(5): http://ir.wipm.ac.cn/handle/112942/8210.
[46] Zheng, Limin, He, Hongqing, Yang, Minghui, Zeng, Qun, Yang, Mingli. Identifying Tm@C-82 isomers with density functional theory calculations. JOURNAL OF PHYSICS-CONDENSED MATTER[J]. 2010, 22(23): http://dx.doi.org/10.1088/0953-8984/22/23/235301.
[47] Li, Fang, Wang, Lingyun, Xiao, Nan, Yang, Minghui, Jiang, Ling, Liu, Maili. Dominant Conformation of Valsartan in Sodium Dodecyl Sulfate Micelle Environment. JOURNAL OF PHYSICAL CHEMISTRY B[J]. 2010, 114(8): 2719-2727, http://www.irgrid.ac.cn/handle/1471x/960456.

   

（1） 在分子单量子态水平上研究飞秒激光对化学反应通道的超快控制作用，参与，国家级，2012-01--2015-12
（2） 五原子反应的全维量子动力学研究，主持，国家级，2011-01--2013-12
（3） 态态分子反应动力学的实验与理论研究，参与，国家级，2009-01--2012-12

已指导学生

危佳  硕士研究生  070208-无线电物理  

张会婷  硕士研究生  070208-无线电物理  

王琳  博士研究生  070208-无线电物理  

王凌云  博士研究生  070208-无线电物理  

郑利敏  博士研究生  070208-无线电物理  

宋侃  硕士研究生  070208-无线电物理  

现指导学生

杨洋  博士研究生  070302-分析化学  

付红  博士研究生  070208-无线电物理  

王艳  博士研究生  070208-无线电物理  

高恺夫  博士研究生  070208-无线电物理  

刘瑞  硕士研究生  070208-无线电物理  

余毅聪  博士研究生  070208-无线电物理  

陈柳杨  硕士研究生  070302-分析化学