Info. Info.

最小化 最大化

Associate Professor

Renhui Zheng

E-mail    zrh@iccas.ac.cn

学位        理学博士       

专业方向    物理化学

通讯地址    中国科学院化学研究所,北京海淀区中关村北一街2号,100190

籍贯        福建福安        

学习经历    

1996.9 - 2000.7 本科   中国科学技术大学化学物理系     

2000.9 - 2005.7 博士   中国科学技术大学化学物理系      

工作经历

2005.8-2005.11 博士后 香港科技大学化学系 

2006.7-2008.7  博士后  中国科学技术大学生命科学学院      

2008.12至今   副研究员 中国科学院化学研究所 

获奖情况    

本科期间 1997年和1998年优秀学生奖学金    

博士期间 2003年中国科学院宝洁优秀博士奖学金    

博士期间 2004年中国科学院院长奖    

2011年获化学所青年科学奖优秀奖    

承担科研项目情况

2018年 重大研究计划,“多层次手性物质的精准构筑”,培育项目,“手性分子非线性和频光谱的理论研究”,(项目批准号:91856122,2019.1-2021.12), 项目负责人

2011年  973计划项目,"溶液、界面及蛋白质微环境中分子结构与化学反应的理论方法和计算模拟" (项目编号:2011CB808502,2011.1-2015.8), 研究骨干 

2009年  国家自然科学基金青年科学基金, "凝聚相体系振动共振拉曼谱的理论研究和量子化学解析" (项目批准号:2093101,2010.1-2012.12), 项目负责人

2008年  中国科学院"优秀博士学位论文、院长奖获得者科研启动专项基金"  项目负责人    

2006年 中国博士后基金二等奖

研究兴趣

理论物理化学,凝聚态光谱学,非线性光谱学,生物光谱,有机分子电荷转移, 大气化学等。

研究领域

1. 和频谱的理论研究

和 频谱可以分为表面与体相和频谱。表面和频谱可以用来研究分子在界面的分布、结构、取向和动力学。我们结合分子动力学和量子化学计算研究了双共振与单共振表 面和频振动谱,利用双共振效应研究分子在界面的激发态结构。同时,我们还探讨了电四跃迁矩和磁偶跃迁矩对表面和频谱的影响。体相和频谱可以用来研究手性分 子结构和激发态间非绝热效应,我们对体相和频谱进行了系统研究。

2. 红外、拉曼和超拉曼的研究

我们研究了液相体系红外和拉曼谱。研究了反共振拉曼和溶剂化效应对共振拉曼光谱和非共振拉曼谱的影响。首次提出了红外-紫外双共振超拉曼谱的理论。

3. 圆二色性谱和电子自旋共振谱

推导并分析了线性及对称陀螺分子的光诱导反对称极化率,提出了一种用光场代替磁场的新的圆二色性谱和光诱导旋光谱。研究了近共振和严格共振情况下电子自旋共振谱的斯达克移动和分裂,提出了电子自转共振 (ESR)谱的超精细结构线的斯达克分裂的新理论。

4. 大气化学

研究了大气中重要分子异构化和分解反应。 

发表论文目录

[70] Wen-mei Wei, Yan-li Xu, Ren-hui Zheng*,Ting-ting Zhao, Wei-jun Fang, and Yi-de Qin*, Theoretical study on the mechanism of the acylate reaction of β‑lactamase, ACS Omega, 2021, 6, 12598-12604.

[69]Ren-hui Zheng*, Wen-mei Wei*, and Yan-ying Liu, Theoretical study on spectral differences of polypeptides constituted by L- and D-amino acids, Molecular Physics, 2021, 119, e1812747.

[68] Ren-hui Zheng*, Wen-mei Wei*, and Tao Xing, Herzberg-Teller effect predominates in sum-frequency vibrational spectroscopy of limonene chiral liquids, The Journal of Physical Chemistry B, 2020, 124, 6642-6650.

[67] Ren-hui Zheng*, Wen-mei Wei*, and Ya-ming, Yan, Theoretical study on resonance Raman spectra of meso-tetrakis(3,5-di-tertiarybutylphenyl)-porphyrin due to the second-order Herzberg-Teller mechanism, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2020, 241, 118659.

[66] Wen-mei Wei, Feng-qi Dong, Ren-hui Zheng*,Yan-ying Liu, Ting-ting Zhao,Wei-jun Fang, and Yi-de Qin*, Theoretical study of the mechanism ofpalladium-catalyzed hydroaminocarbonylation of styrene with ammonium chloride,Computational and Theoretical Chemistry, 2020, 1191, 113040.

[65] Wen-mei Wei, Feng-qi Dong, Ren-hui Zheng*,Xue Yang, Wei-jun Fang, and Yi-de Qin*, Theoretical study of the mechanism of Pd(II)-catalyzed nucleophilic addition initiated by aminopalladation, Computational and Theoretical Chemistry, 2019, 1170, 112638.

[64] Xia Li, Jian-chuan Liu, Ke Lin, Yun Zhang, Yun-hong Zhang, Ren-hui Zheng, Qiang Shi, Yuan Guo, and Zhou Lu, “Towards unraveling the puzzle of sum frequency generation spectra at interface of aqueous methanol solution: Effects of concentration-dependent hyperpolarizability”,The Journal of Physical Chemistry C,2019, 123, 12975-12983.

[63] Wen-mei Wei, Shi Hong,Wei-jun Fang,Ren-hui Zheng*, and Yi-de Qin*,“Formation of OH radicals from the simplest Criegee intermediate CH2OO and water”, Theoretical Chemistry Accounts, 2019, 138, 13.

[62] Wen-mei Wei*, Qia Xu, Ren-hui Zheng*, and Yi-de Qin, “Computational studies on the self-reaction mechanisms of the simplest Criegee intermediate CH2OO”, Revue Roumaine de Chimie, 2018, 63, 321-336.

[61]Ren-hui Zheng*, Wen-mei Wei, Meng Xu, and Qiang Shi*, “Sum-frequency vibrational spectroscopy of limonene chiral liquids due to the nonadiabatic effect”, Physical Chemistry Chemical Physics, 2018, 20, 7053-7058.

[60]Ren-hui Zheng, Wen-mei Wei, Yuan-yuan Sun, Kai Song, and Qiang Shi*, “Theoretical study of vibrational energy transfer of free OH groups at the water-air interface”, The Journal of Chemical Physics, 2016, 144, 144701.

[59] Kai-cong Cai*, Fen-fen Du, Xuan Zheng, Jia Liu, Ren-hui Zheng, Juan Zhao, and Jian-ping Wang*, “General applicable frequency map for the Amide-I mode in beta-peptides”, The Journal of Physical Chemistry B,2016, 120, 1069-1079.

[58] Ren-hui Zheng*, Wen-mei Wei, and Qiang Shi, “A theoretical study of sum-frequency generation for chiral solutions near electronic resonance”, Physical Chemistry Chemical Physics, 2015, 17, 20296-20300.

[57] Wen-mei Wei*, Xue Yang, Ren-hui Zheng*, Yi-de Qin*, Yun-kai Wu, and Fan Yang, “Theoretical studies on the reactions of the simplest Criegee intermediate CH2OO with CH3CHO”, Computational and Theoretical Chemistry, 2015, 1074, 142-149.

[56] Wei-gang Zhu, Ren-hui Zheng, Yong-gang Zhen, Zhen-yi Yu, Huan-li Dong, Hong-bing Fu, Qiang Shi, and Wen-ping Hu*, “Rational design of charge-transfer interactions in Halogen-bonded co-crystals toward versatile solid-state optoelectronics”, Journal of the American Chemical Society, 2015, 137, 11038-11046.

[55] Wei-gang Zhu, Ren-hui Zheng, Xiao-long Fu, Hong-bing Fu, Qiang Shi, Yong-gang Zhen, Huan-li Dong, and Wen-ping Hu*, “Revealing the charge-transfer interactions in self-assembled organic co-crystal for two-dimensional photonic application”, Angewandte Chemie-International Edition, 2015, 54, 6785-6789.

[54] Hui-xue Li*, Guo-fang Zuo, Zhi-feng Li, Xiao-feng Wang, and Ren-hui Zheng, “Theoretical study of hemicyanine dye as solar cell doping material”, Acta Physico-Chimica Sinica, 2015, 31, 866-876.

[53] Ren-hui Zheng*, Wen-mei Wei, and Qiang Shi, “Theoretical investigation of quadrupole contributions to surface sum-frequency vibrational spectroscopy”, Physical Chemistry Chemical Physics, 2015, 17, 9068-9073.

[52] Xing-rui Shi, Zhen-zhen Xu*, Qing Liao*, Yi-shi Wu, Zhan-jun Gu, Ren-hui Zheng, and Hong-bing Fu*, “Aggregation enhanced two-photon fluorescence of organic nanoparticles”, Dyes and Pigments, 2015, 115, 211-217.

[51] Hai-jing Nie, Wen-wen Yang, Ren-hui Zheng, Qiang Shi, Hui Chen, Jiannian Yao, and Yu-wu Zhong*, “Metal chelation-assisted amine-amine electronic coupling through the 4,4'-positions of 2,2'-bipyridine”, Inorganic Chemistry, 2015, 54, 1272-1282.

[50] Wen-mei Wei, Ren-hui Zheng*, Yun-kai Wu, Fan Yang, and Shi Hong, “Theoretical study on dissociation potential energy surface of peroxynitric acid”, Chinese Journal of Chemical Physics, 2014, 27, 674-678.

[49] Ren-hui Zheng*, Wen-mei Wei, Hao Liu, Yuan-yuan Jing, Bo-yang Wang, and Qiang Shi, “Theoretical study of sum-frequency vibrational spectroscopy on limonene surface”, The Journal of Chemical Physics, 2014, 140, 104702.

[48] Ren-hui Zheng*, Wen-mei Wei, Li-li Zhu, and Qiang Shi, “Theoretical study of the resonance Raman spectra for meso-tetrakis(3,5-di-tertiarybutylphenyl)-porphyrin”, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014, 133, 707-713.

[47] Wen-mei Wei, Ren-hui Zheng*, Yue-li Pan, Yun-kai Wu, Fan Yang, and Shi Hong, “Ozone dissociation to oxygen affected by Criegee intermediate”, The Journal of Physical Chemistry A, 2014, 118, 1644-1650.

[46] Wen-mei Wei*, Ren-hui Zheng*, Tao Hou, Shuang-jun Xu, and Sheng-hui Zhang, “Theoretical studies on the dissociation reactions of chloromethyl peroxynitrate”, Chemical Physics Letters, 2014, 595-596, 121-126.

[45] Wen-mei Wei*, Ren-hui Zheng*, Yun-kai Wu, Yue-li Pan, and Fan Yang, “Ab initio studies of isomerization and dissociation reactions of methyl peroxynitrate”, Structural Chemistry, 2014, 25, 859-871.

[44] Kaicong Cai*, Tingting Su, Shen Lin, and Ren-hui Zheng, “Molecular mechanics force field-based general map for the salvation effect on amide I probe of peptide in different micro-environments”, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014, 117, 548-556.

[43] Chang-Jiang Yao, Ren-hui Zheng, Hai-Jing Nie, Bin-Bin Cui, Qiang Shi, Jiannian Yao, and Yu-Wu Zhong*, “A combined experimental and computational study of linear Ruthenium(II) coordination oligomers with end-capping organic redox sites: insight into the light absorption and charge delocalization”, Chemistry-A European Journal, 2013, 19, 12376-12387.

[42] Kui Wu, Suyan Liu, Qun Luo, Wenbing Hu, Xianchan Li, Fuyi Wang*, Ren-hui Zheng, Jie Cui, Peter J. Sadler*, Junfeng Xiang, Qiang Shi, and Shaoxiang Xiong, “Thymines in single-stranded oligonucleotides and G‑quadruplex DNA are competitive with guanines for binding to an organoruthenium anticancer complex”, Inorganic Chemistry, 2013, 52, 11332-11342.

[41] Ren-hui Zheng*, Wen-mei Wei, Hao Liu, Yuan-yuan Jing and Qiang Shi*, “Theoretical study on doubly resonant IR-UV sum-frequency vibrational spectroscopy for 1,1’-bi-2-naphthol molecules on water surface”, The Journal of Physical Chemistry C, 2013, 117, 11117-11123.

[40] Wen-mei Wei, Ren-hui Zheng, Yun-kai Wu, Yue-li Pan, “How to cultivate the international medical students’ interest in learning general chemistry”, Basic Medical Education, 2013, 15, 179-181.

[39] Hui-xue Li*, Su-juan Pan, Xiao-feng Wang, Zhi-feng Li, Hui-an Tang, Ren-hui Zheng,“A study on photo-induced intramolecular electron-transfer in fullerene-benzothiadiazole-triphenylamine using time-dependent density functional theory”, Organic Electronics,2013, 14, 105-114.

[38] Hui-xue Li*, Xiao-feng Wang, Zhi-feng Li, Ren-hui Zheng, and Yuan-cheng Zhu,“Theoretical study of charge carrier mobilities for molecular material of TTF and BDH-TTP”, Science China Chemistry,2012, 55, 2176-2185.

[37] Hui-xue Li*, Ren-hui Zheng, and Qiang Shi*, “Theoretical study of charge carrier transport in organic semiconductors of tetrathiafulvalene derivatives”, TheJournal of Physical Chemistry C, 2012, 116, 11886-11894.

[36] Chang-jiang Yao, Ren-hui Zheng, Qiang Shi, Yu-wu Zhong*, Jian-nian Yao,“A 1,4-benzene-bridged covalent hybrid of triarylamine and cyclometalated ruthenium”, Chemical Communications, 2012, 48, 5680-5682.

[35] Yuan-yuan Sun, Ren-hui Zheng, and Qiang Shi*, “Theoretical study of Raman spectra of methanol in aqueous solutions: Non-coincident effect of the CO stretch”, TheJournal of Physical Chemistry B, 2012, 116, 4543-4551.

[34] Yuan-yuan Jing, Ren-hui Zheng, Hui-xue Li, and Qiang Shi*, “Theoretical study of the electronic-vibrational coupling in the QY states of the photosynthetic reaction center in purple bacteria”, TheJournal of Physical Chemistry B, 2012,116, 1164-1171.

[33] Ren-hui Zheng, Wen-mei Wei*, Yuan-Yuan Sun, and Qiang Shi*, “Theoretical study on resonance Raman scattering for C60 molecules in benzene solutions”, Vibrational Spectroscopy, 2012, 58, 133-138.

[32] Ren-hui Zheng, Wen-mei Wei*, and Qiang Shi*, “Theoretical investigation on sum-frequency vibrational spectroscopy off electronic resonance for limonene chiral liquids: The second-order Herzberg-Teller effect”, Chemical Physics Letters, 2011, 512, 269-272.

[31] Ren-hui Zheng, Wen-mei Wei*, Yuan-yuan Sun, and Qiang Shi*, “Theoretical study of doubly resonant IR-UV hyper-Raman scattering”, The Journal of Physical Chemistry A, 2011, 115, 2231-2237.

[30] Ren-hui Zheng, Yuan-yuan Sun, and Qiang Shi*, “Theoretical study of the infrared and Raman line shapes of liquid methanol”, Physical Chemistry Chemical Physics,2011, 13, 2027-2035.

[29] Ren-hui Zheng, Yuan-yuan Jing,Li-ping Chen, and Qiang Shi*, “Theory of proton coupled electron transfer reactions: assessing the Born-Oppenheimer approximation for the proton motion using an analytically solvable model”, Chemical Physics, 2011, 379, 39-45.

[28] Wen-mei Wei, Ren-hui Zheng*, Yuan-yuan Jing, Ya-ting Liu, Jun-cheng Hua, Yong Yea, and Qiang Shi*, “Theoretical study on Raman spectra of aqueous peroxynitric acid”, Chinese Journal of Chemical Physics, 2011, 24, 625-630.

[27]Li-ping Chen, Ren-hui Zheng, Yuan-yuan Jing, and Qiang Shi*,“Simulation of the two-dimensional electronic spectra of the FennaMatthewsOlson complex using the hierarchical equations of motion method”, TheJournal of Chemical Physics, 2011,134, 194508.

[26] Lei Wang, Wen-Wen Yang, Ren-hui Zheng, Qiang Shi, Yu-Wu Zhong* and Jiannian Yao*, “Electronic coupling between two cyclometalated ruthenium centers bridged by 1,3,6,8-tetrakis(1-butyl-1H-1,2,3-triazol-4-yl)pyrene”, Inorganic Chemistry, 2011, 50, 7074-7079.

[25] Hui-xue Li*, Ren-hui Zheng, and Qiang Shi, “Theoretical study on charge carrier mobilities for Tetrathiafulvalene derivatives”, Physical Chemistry Chemical Physics, 2011, 13, 5642-5650.

[24] 李会学*郑仁慧,“势能面移动对三(2-苯基吡啶)合铱磷光光谱的影响的理论研究”,中国科学,2011, 41, 1498-1505。

[23] Guang-jun Nan, Ren-hui Zheng, Qiang Shi*, and Zhi-gang Shuai*, “Mixed quantum-classical approaches to calculating charge transfer rate constants: applications to realistic systems”, Acta Physico-Chimica Sinica, 2010, 26, 1755-1760.

[22] Dong Wang, Li-ping Chen, Ren-hui Zheng, Lin-jun Wang, and Qiang Shi*, “Communications: A nonperturbative quantum master equation approach to charge carrier transport organic molecular crystals”, The Journal of Chemical Physics, 2010, 132, 081101.

[21] Li-ping Chen, Ren-hui Zheng, Qiang Shi*, and Yi-jing Yan, “Two-dimensional electronic spectra from the hierarchical equations of motion method: application to model dimmers”, The Journal of Chemical Physics, 2010, 132, 024505.

[20] Jing Li, Guan-xin Zhang*, De-qing Zhang*, Ren-hui Zheng, Qiang Shi, and Dao-ben Zhu, “Boron-containing monopyrrolo-annelated tetra thiafulvalene compounds: synthesis and absorption spectral/electrochemical responsiveness toward fluoride ion”, Journal of Organic Chemistry, 2010, 75, 5330-5333.

[19] Yi-shi Wu, Yong-gang Zhen, Yu-chao Ma, Ren-hui Zheng, and Zhao-hui Wang*, Hong-bing Fu*, “Exceptional intersystem crossing in di(perylene bisimide)s: a structural platform toward photosensitizers for singlet oxygen generation”, The Journal of Physical Chemistry Letters, 2010, 1, 2499-2502.

[18] 李会学*,李志锋,郑仁慧,“二甲基氯鎓离子(CH3Cl+CH3)及其复合物的理论研究”,科学通报,2010, 55, 3019-3026。

[17] Ren-hui Zheng*,Wen-mei Wei, and Qiang Shi*, “Density functional theory study on sum-frequency vibrational spectroscopy of arabinose chiral solutions”,The Journal of Physical Chemistry A,2009, 113, 157-164.

[16] Wen-mei Wei*, Ren-hui Zheng*,Yan Tian, Zhi-Hong Gu, and Yong-Yan Xie, “Theoretical study on the self reaction on the self reaction mechanism of CH2ClO2 radicals”, Journal of Theoretical and Computational Chemistry, 2009, 8, 119-142.

[15]  [18] Li-ping Chen,Ren-hui Zheng, and Qiang Shi*, Yi-jing Yan “Optical line shapes of molecular aggregate: hierarchical equation of motion method”, The Journal of Chemical Physics, 2009,131, 094502.

[14] Ren-hui Zheng*and Wen-mei Wei,“Theoretical study of sum-frequency vibrational spectroscopy off electronic resonance on limonene chiral liquids”, The Journal of Physical Chemistry B, 2007, 111, 1431-1437.

[13] Ren-hui Zheng*and Wen-mei Wei, “Density functional theory study on anti-resonance in pre-resonance Raman scattering for naphthalene molecules”, TheJournal of Physical Chemistry A,2007, 111, 3652-3660.

[12]Wen-Mei Wei*, and Ren-hui Zheng “Theoretical study on the reaction mechanism of CH2ClO2 with HO2”, Journal of Molecular Structure: THEOCHEM,2007, 812, 1-11.

[11] Wen-mei Wei, Ren-hui Zheng, Yan Tian, Tian-jing He*, Dong-ming Chen,and Fan-chen Liu, “Theoretical study of isomerization and decomposition reactions for methyl-nitramine”, Chinese Journal of Chemical Physics, 2007, 20, 126-134.

[10] Ren-hui Zheng, Dong-ming Chen, Wen-mei Wei, Tian-jing He, and Fan-chen Liu*,“Theoretical investigation of doubly resonant IR-UV sum-frequency vibrational spectroscopy of binaphthol chiral solution”, The Journal of Physical Chemistry B, 2006, 110, 4480-4486.

[9] Ren-hui Zheng* and Wen-mei Wei,Rotationally resolved optical rotation and circular dichroism effects for symmetric top molecules induced by a resonant circularly polarized pumping optical field”, The Journal of Physical Chemistry A, 2006, 110 ,9282-9291.

[8] Zun-yun Li, Dong-ming Chen, Ren-hui Zheng, Tian-jing He, and Fan-chen Liu*, “Laser-induced circular dichroism by a resonant circularly polarized pumping optical field”, Molecular Physics, 2006, 104, 1961-1972.

[7]韦文美,郑仁慧,田燕,何天敬*,陈东明,刘凡镇,“过氧硝酸乙酰酯(PAN)分解为CH3C(O)O+NO3的反应速率常数的理论研究”,物理化学学报, 2006, 22, 53-58.

[6] Wen-mei Wei, Wei Tan,Ren-hui Zheng, Tian-jing He*, Dong-ming Chen, and Fan-chen Liu, “Ab initio studies of isomerization and dissociation reactions of peroxyacetyl nitrate (PAN)”, Chemical Physics, 2005, 312, 241-259.

[5] Ren-hui Zheng, Dong-ming Chen, Wen-mei, Wei, Tian-jing He, and Fan-chen Liu*,“Circular dichroism effect for linear molecules induced by a resonant circularly polarized pumping optical field”, The Journal of Chemical Physics, 2004, 121, 6835-6844.

[4] Ren-hui Zheng, Dong-ming Chen, Wen-mei, Wei, Tian-jing He, and Fan-chen Liu*, “Antisymmetric polarizabilities of rotational sublevels for symmetry top molecules”,Journal of Atomic and Molecular Physics, 2004, 21, 13-16. (in Chinese).   

[3] Ren-hui Zheng, Dong-ming Chen, Tian-jin He, and Fan-chen Liu*, “Antisymmetric polarizabilities of rotational sublevels for linear molecules with a non-degenerate ground electronic state”, Chemical Physics, 2002, 285, 261-276.

[2] Ren-hui Zheng, Dong-ming Chen, Tian-jin He, and Fan-chen Liu*,“Laser-induced shifts and splittings of hyperfine structure lines in electron spin resonance spectra of 35Cl atoms”, Molecule Physics, 2002, 100, 2745-2753.

[1] Ren-hui Zheng, Dong-ming Chen, Tian-jing He, and Fan-chen Liu*,“Laser-induced energy levels shift and broadening for Cl atom”,Chinese Journal of Chemical Physics,2002, 15, 111-117.

关键词

Sum-frequency vibrational spectroscopy;Raman;Hyper-Raman;Circular dichroism;ESR;IR