|
|
李军，男，重庆大学“百人计划”学者，特聘研究员，博士生导师。2002-2011年，于四川大学获得本科、博士学位。2009-2010年在台湾国立交通大学林圣贤先生(台湾中央研究院院士)组交流访问。2011-2014年在美国新墨西哥大学化学系做博士后研究，合作导师郭华教授。2014年加入重庆大学化学化工学院。采用理论/计算化学方法研究化学相关问题，主要包括高精度势能面的构建，化学反应动力学、动态学，光化学以及燃烧模拟等，至今已发表学术论文共计七十余篇，包括Science、Nature Chemistry、JACS、PRL、Chem. Sci.、JPC Lett.、PCCP、JCP等，合著书籍章节1篇。多次受邀参加国际国内会议。总引用达1400余次，h-index=25。
联系方式
Email: jli15@cqu.edu.cn
研究方向
主要研究领域为理论化学、物理化学、化学物理等，包括：构建高精度的从头算势能面，研究小分子体系的化学反应动力学和动态学，模拟振动-转动光谱、振电谱，燃烧和裂解等过程中的复杂反应网络的构造和模拟。
代表性论文、专著和专利
2018
78. “Tracking the energy flow in the hydrogen exchange reaction OH + H2O → H2O + OH”, Yongfa Zhu, Leilei Ping, Mengna Bai, Yang Liu, Hongwei Song*, Jun Li* and Minghui Yang, Physical Chemistry Chemical Physics, minor revision
77. “Combined experimental−theoretical study of the OH + CO → H + CO2 reaction dynamics”,Adriana Caracciolo#, Dandan Lu#, Nadia Balucani, Gianmarco Vanuzzo, Domenico Stranges, Xingan Wang, Jun Li*, Hua Guo, Piergiorgio Casavecchia*, Journal of Physical Chemistry Letters, 2018, 9, 1229-1236
76. “Thermal rate coefficients and kinetic isotope effects for the reaction OH + CH4 → H2O + CH3 on an ab initio based potential energy surface”, Jun Li*, Hua Guo, Journal of Physical Chemistry A, in press, DOI: 10.1021/acs.jpca.8b01201
75. “Classical trajectory study of collision energy transfer between Ne and C2H2 on a full dimensional accurate potential energy surface”, Yang Liu#, Yin Huang#, Jianyi Ma*, Jun Li*, Journal of Physical Chemistry A, 2018, 122, 1521-1530
2017
74. “Feshbach resonances in the exit channel of the F + CH3OH → HF + CH3O reaction via transition state spectroscopy”, Marissa L. Weichman, Jessalyn A. DeVine, Mark C. Babin, Jun Li*, Lifen Guo, Jianyi Ma, Hua Guo, and Daniel M. Neumark*, Nature Chemistry, 2017, 9, 950-955.
73. “Kinetics studies of the F + HCl → HF + Cl reaction on an accurate potential energy surface”, Dandan Lu#, Ying Zhang#, Jun Li*, Chemical Physics Letters, 2017, 694, 93-101
72. “Effects of vibrational excitation on the F + H2O → HF + OH reaction: dissociative photodetachment of overtone‐excited [F–H–OH]-”, Amelia W. Ray, Jianyi Ma*, Rico Otto, Jun Li, Hua Guo, and Robert E. Continetti*, Chemical Science, 2017, 8, 7821-7833.
71. “Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface”, Jun Li*, Changjian Xie, and Hua Guo, Physical Chemistry Chemical Physics, 2017, 19, 23280-23288.
70. “Quasi-classical trajectory studies on the full-dimensional accurate potential energy surface for the OH + H2O = H2O + OH reaction”, Mengna Bai, Dandan Lu, Jun Li*, Physical Chemistry Chemical Physics, 2017, 19, 17718-17725
69. “Quantum and quasiclassical dynamics of the multi-channel H + H2S reaction”, Ji Qi#, Dandan Lu#, Hongwei Song*, Jun Li*, and Minghui Yang, Journal of Chemical Physics, 2017, 146, 124303.
68. “Rotational excitation of the interstellar NH2 radical by H2”, Nezha Bouhafs, Francois Lique*, Alexandre Faure, Aurore Bacmann, Jun Li, and Hua Guo, Journal of Chemical Physics, 2017, 146, 064309.
2016
67. “An accurate multi-channel multi-reference full-dimensional global potential energy surface for the lowest triplet state of H2O2”, Jun Li*, Richard Dawes*, and Hua Guo*, Physical Chemistry Chemical Physics, 2016, 18, 29825-29835.
66. “Mode specific dynamics in the H2 + SH → H + H2S Reaction”, Dandan Lu#, Ji Qi#, Minghui Yang,Jörg Behler*, Hongwei Song*, and Jun Li*, Physical Chemistry Chemical Physics, 2016, 18,29113-29121.
65. “Potential energy surfaces from high fidelity fitting of ab initio points: the permutation invariant polynomial - neural network approach”, Bin Jiang*, Jun Li*, and Hua Guo*, International Reviews in Physical Chemistry, 2016, 35, 479-506 (invited, cover article, highly cited papers, ESI).
64. “Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 12Aʹ potential energy surface”, Mengna Bai#, Dandan Lu#, Yongle Li*, and Jun Li*, Physical Chemistry Chemical Physics, 2016, 18, 32031-32041 (highlight on back cover).
63. “Full-dimensional global potential energy surfaces describing abstraction and exchange for the H+H2S reaction”, Dandan Lu and Jun Li*, Journal of Chemical Physics, 2016, 145, 014303.
62. “Imaging a multidimensional multichannel potential energy surface: photodetachment of Hˉ(NH3) and NH4ˉ”, Qichi Hu#, Hongwei Song#, Christopher J. Johnson, Jun Li, Hua Guo* and Robert E. Continetti*, Journal of Chemical Physics, 2016, 144, 244311.
61. “Permutation invariant global potential energy surfaces for polyatomic reactive systems using atomistic neural networks”, Brian Kolb, Bin Zhao, Jun Li, Bin Jiang, and Hua Guo*, Journal of Chemical Physics, 2016, 144, 224103 (Editor's Choice).
60. “Mode specificity in the OH + CHD3 reaction: reduced-dimensional quantum and quasi-classical studies on an ab initiobased full-dimensional potential energy surface”, Hongwei Song*, Yunpeng Lu,Jun Li, Minghui Yang, and Hua Guo, Journal of Chemical Physics, 2016, 143, 164303.
2015
59. “Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 → H2O + CH3 reaction”, Jun Li* and Hua Guo*, Journal of Chemical Physics, 2015, 143, 221103.
58. “Permutationally invariant fitting of inter-molecular potential energy surfaces: a case study of the Ne-C2H2 system”, Jun Li* and Hua Guo, Journal of Chemical Physics, 2015, 143, 214304.
57. “Rate coefficient for the 4Heμ + CH4 reaction at 500 K: comparison between theory and experiment and with the Mu + CH4 Reaction over a factor of 36 in atomic mass”, Donald J. Arseneau, Donald G. Fleming*, Yongle Li, Jun Li, Yury V. Suleimanov, and Hua Guo*, Journal of Physical ChemistryB, 2016, 120, 1641-1648.
56. “Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classicaltrajectory and eight-dimensional quantum dynamics methods”, Yan Wang, Jun Li, Liuyang Chen, Yunpeng Lu, Minghui Yang*, Hua Guo*, Journal of Chemical Physics, 2015, 143, 154307.
55. “Full-dimensional potential energy surface and ro-vibrational levels of dioxirane”, Jun Li*, and Hua Guo*, Journal of Physical Chemistry A, 2015, 120, 2991-2998.
54. “Vibrational energy levels of the simplest Criegee intermediate (CH2OO) from full-dimensional Lanczos, MCTDH, and MULTIMODE calculations”, Hua-Gen Yu*, Steve Ndengue, Jun Li, Richard Dawes*, and Hua Guo*, Journal of Chemical Physics, 2015, 143, 084311.
53. “Infrared spectrum of the simplest Criegee intermediate CH2OO at resolution 0.25 cm-1 and new assignments of bands 2ν9 and ν5”, Yu-Hsuan Huang, Jun Li*, Hua Guo, and Yuan-Pern Lee*, Journal of Chemical Physics, 2015, 142, 214301.
52. “A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H+CH4 system”, Jun Li#*, Jun Chen#, Zhiqiang Zhao, Daiqian Xie, Dong H. Zhang*, and Hua Guo, Journal of Chemical Physics, 2015, 142, 204302.
51. “From ab initio potential energy surfaces to state resolved reactivities: the X + H2O ↔ HX + OH (X=F, Cl, and O(3P)) reactions”, Jun Li, Bin Jiang, Hongwei Song, Jianyi Ma, Bin Zhao, Richard Dawes, and Hua Guo*, Journal of Physical Chemistry A, 2015, 119, 4667-4687 (invited feature article, Editor’s Choice, and cover).
50. “Near spectroscopically accurate ab initiopotential energy surface for NH4+ and variational calculations of low-lying vibrational levels”, Huixian Han, Hongwei Song, Jun Li, and Hua Guo*, The Journal of Physical Chemistry A, 2015, 119, 3400.
49. “Final state-resolved mode specificity in HX + OH → X + H2O (X=F and Cl) reactions: A quasi-classical trajectory study”, Jun Li, Jose C. Corchado, Joaquin Espinosa-Garcia*, Hua Guo*, Journal of Chemical Physics, 2015, 142, 084314.
48. “Explicitly-correlated MRCI-F12 potential energy surfaces fitted with several permutation invariant fitting schemes and full-dimensional vibrational calculations”, Moumita Majumder, Samuel E. Hegger, Richard Dawes, Sergei Manzhos, Xiaogang Wang, Tucker Carrington Jr.*, Jun Li, Hua Guo, Molecular Physics, 2015, 113, 1823-1833.
47. “State-resolved quantum dynamics of photodetachment of HCO2−/DCO2− on an accurate global potential energy surface”, Lindong Zou, Jun Li, Hui Wang, Jianyi Ma*, Hua Guo*, Journal of Physical Chemistry A, 2015, 119, 7316.
46. “An experimental and theoretical study on rotational constants of vibrationally excited CH2OO”, Masakazu Nakajima, Qiang Yue, Jun Li, Hua Guo*, Yasuki Endo*, Chemical Physics Letters, 2015, 621, 129 (Editor's Choice).
45. “Insights into the bond-selective reaction of Cl + HOD (nOH) → HCl + OD”, Jun Li*, Hongwei Song, Hua Guo*, Physical Chemistry Chemical Physics, 2015, 17, 4259-4267.
2014
44. “Mode selectivity in the HF + OH → F + H2O reaction”, Hongwei Song, Jun Li, Hua Guo*, Journal of Chemical Physics, 2014, 141, 164316.
43. “Hemibond complexes between H2S and free radicals (F, Cl, Br, and OH)”, Benjamin Alday, Ryan Johnson, Jun Li, and Hua Guo*, Theoretical Chemistry Accounts, 2014, 133, 1540.
42. “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”, Yan Wang, Jun Li, Hua Guo, Minghui Yang*, Theoretical Chemistry Accounts, 2014, 133, 1555.
41. “Nine-dimensional quantum dynamics study of the H2 + NH2 → H + NH3 reaction: a rigorous test of the sudden vector projection model”, Hongwei Song, Jun Li, Minghui Yang, Yunppeng Lu*, and Hua Guo*, Physical Chemistry Chemical Physics, 2014, 16, 17770.
40. “High-level, first-principles, full-dimensional quantum calculation of the ro-vibrational spectrum of the simplest Criegee intermediate (CH2OO)”, Jun Li, Stuart Carter, Joel M. Bowman, Richard Dawes, Daiqian Xie, and Hua Guo*, Journal of Physical Chemistry Letters, 2014, 5, 2364-2369
39. “Full-dimensional characterization of photoelectron spectra of HOCO- and DOCO- and tunneling facilitated decay of HOCO and DOCO prepared by anion photodetachment”, Jun Wang, Jun Li, Jianyi Ma*, and Hua Guo*, Journal of Chemical Physics, 2014, 140, 184314.
38. “Mode specificity and product energy disposal in unimolecular reactions: insights from the sudden vector projection model”, Jun Li and Hua Guo*, Journal of Physical Chemistry A,2014, 118, 2419-2425.
37. “Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction: A six- dimensional study”, Hongwei Song, Jun Li, Bin Jiang, Minghui Yang, Yunpeng Lu*, and Hua Guo*, Journal of Chemical Physics, 2014, 140, 084307.
36. “Nine-dimensional global potential energy surface for NH4(X2A1) and kinetics studies on the H + NH3 ↔ H2 + NH2 reaction”, Jun Li and Hua Guo*, Physical Chemistry Chemical Physics, 2014, 16, 6753-6763.
35. “Quantum and quasi-classical dynamics of the OH + CO → H + CO2 reaction on a new permutationally invariant neural network potential energy surface”, Jun Li, Jun Chen, Dong Hui Zhang* and Hua Guo*, Journal of Chemical Physics, 2014, 140, 044327. (highly cited papers, ESI)
34. “Imaging dynamics on the F + H2O → HF + OH potential energy surfaces from wells to barriers”,Rico Otto#, Jianyi Ma#, Amelia W. Ray, Jennifer S. Daluz, Jun Li, Hua Guo*, and Robert E. Continetti*, Science, 2014, 343, 396-399. (highly cited papers, ESI)
33. “Effect of reactant rotational excitation on reactivity: perspective from the sudden limit”, Bin Jiang,Jun Li, Hua Guo*, Journal of Chemical Physics, 2014, 140, 034112. (highly cited papers, ESI)
2013
32. “Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems”, Jun Li, Bin Jiang, Hua Guo*, Journal of Chemical Physics, 2013, 139, 204103.
31. “Quasi-classical trajectory study of F + H2O →HF + OH reaction: influence of barrier height, reactant rotational excitation, and isotopic substitution”, Jun Li, Hua Guo*, Chinese Journal of Chemical Physics, 2013, 26, 627-634.
30. “Accurate determination of barrier height and kinetics for the F + H2O → HF + OH reaction”, Thanh Lam Nguyen#, Jun Li#, Richard Dawes*, John Stanton*, and Hua Guo*, Journal of Physical Chemistry A, 2013, 117, 8864-8872.
29. “Kinetic and dynamic studies of the Cl(2Pu) + H2O(X1A1) → HCl (X1S+) + OH(X2P) reaction on an ab initiobased full-dimensional global potential energy surface of the ground electronic state of ClH2O”, Jun Li, Richard Dawes*, and Hua Guo*, Journal of Chemical Physics, 2013, 139, 074302.
28. “Quantum manifestation of roaming in H + MgH → Mg + H2: the birth of roaming resonances”, Anyang Li, Jun Li, and Hua Guo*, Journal of Physical Chemistry A, 2013, 117, 5052-5060.
27. “Mode selectivity in methane dissociative chemisorption on Ni(111)”, Bin Jiang, Rui Liu, Jun Li, Daiqian Xie*, Minghui Yang*, and Hua Guo*, Chemical Science, 2013, 4, 3249-3254.
26. “A new ab initio based global HOOH(13A") potential energy surface for O(3P) + H2O(X1A1) ↔ OH(X2P) + OH(X2P)”, Jun Li, Hua Guo*, Journal of Chemical Physics, 2013, 138, 194304.
25. “Communication: Covalent nature of X...H2O (X= F, Cl, and Br) interactions”, Jun Li, Yongle Li, Hua Guo*, Journal of Chemical Physics, 2013, 138, 141102 (Top 20 most read articles in April 2013; Top Most Read JCP Articles in the second quarter of 2013;Most Accessed Communications in 2013).
24. “Iron-catalyzed reduction of N2O by CO: gas-phase temperature dependent kinetics”, Joshua J. Melko, Shaun G. Ard, Joseph A. Fournier, Jun Li, Nicholas S. Shuman, Hua Guo, Jürgen Troe, and Albert A. Viggiano*, Physical Chemistry Chemical Physics,2013, 15, 11257-11267.
23. “Spin-orbit corrected full-dimensional potential energy surfaces for the two lowest-lying electronic states of FH2O and dynamics for the F + H2O → HF + OH reaction”, Jun Li, Bin Jiang, and Hua Guo*,Journal of Chemical Physics, 2013, 138, 074309.
22. “Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X= H, D, Mu) reactions from ring polymer molecular dynamics”, Yongle Li#, Yury V. Suleimanov#*, Jun Li, William H. Green, and Hua Guo*, Journal of Chemical Physics, 2013, 138, 094307.
21. “Effects of reactant internal excitation and orientation on dissociative chemisorption of H2O on Cu(111): Quasi-seven-dimensional quantum dynamics on a refined potential energy surface”, Bin Jiang, Jun Li, Daiqian Xie*, and Hua Guo*, Journal of Chemical Physics, 2013, 138, 044704.
20. “Reactant vibrational excitations are more effective than translational energy in promoting an early-barrier reaction F + H2O → HF + OH”, Jun Li#, Bin Jiang#, and Hua Guo*, Journal of the American Chemical Society, 2013, 135, 982-985 (Recommended as a spotlight paper by Editor DG Truhlar).
19. “CO2 vibrational state distributions from quasi-classical trajectory studies of the HO + CO → H + CO2 reaction and H + CO2 inelastic collision”, Jose C. Corchado and Joaquin Espinosa-Garcia*; Jun Liand Hua Guo*, Journal of Physical Chemistry A, 2013, 117, 11648-11654.
18. “Enhancement of bimolecular reactivity by a pre-reaction van der Waals complex: the case of F + H2O → HF + HO”, Jun Li, Bin Jiang and Hua Guo*, Chemical Science, 2013, 4, 629-632.
2012
17. “General discussion”, Faraday Discussions, 2012, 157, 475–500.
16. “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”, Rui Liu, Minghui Yang*, Gábor Czakó*, Joel M. Bowman, Jun Li, and Hua Guo*, Journal of Physical Chemistry Letters, 2012, 3, 3776–3780.
15. “An ab initio based full-dimensional global potential energy surface for FH2O(X2A') and dynamics for the F + H2O → HF + HO reaction”, Jun Li, Richard Dawes, Hua Guo*, Journal of Chemical Physics, 2012, 137, 094304.
14. “Quantum dynamics of the HO + CO → H + CO2 reaction on an accurate potential energy surface”, Jianyi Ma, Jun Li, Hua Guo*, Journal of Physical Chemistry Letters, 2012, 3, 2482−2486.
13. “Tunneling facilitated dissociation to H+CO2 in HOCO- photodetachment”, Jianyi Ma, Jun Li, Hua Guo*, Physical Review Letters, 2012, 109, 063202.
12. “Quasi-classical trajectory study of the H + CO2 → HO + CO reaction on a new ab initio based potential energy surface”, Changjian Xie, Jun Li, Daiqian Xie*, Hua Guo*, Journal of Chemical Physics, 2012, 137, 024308.
11. “Kinetic study of the formation of triphenylene from the condensation of C12H10 + C6H5”, Shao-Zhuan Xiong, Jun Li, Jing-Bo Wang, Ze-Rong Li*, Xiang-Yuan Li*, Computational and Theoretical Chemistry, 2012, 985, 1-7.
10. “Quasi-classical trajectory study of the HO+CO→H+CO2 reaction on a new ab initio based potential energy surface”, Jun Li, Changjian Xie, Jianyi Ma, Yimin Wang, Richard Dawes, Daiqian Xie, Joel M. Bowman and Hua Guo*, Journal of Physical Chemistry A, 2012, 116, 5057-5067.
9. “Communication: A chemically accurate global potential energy surface for the HO+CO→H+CO2reaction”, Jun Li, Yimin Wang, Bin Jiang, Jianyi Ma, Richard Dawes, Daiqian Xie, Joel M. Bowman, and Hua Guo*, Journal of Chemical Physics, 2012, 136, 041103 (Top 20 most read articles in January and February, 2012; Top Most Cited J. Chem. Phys. Articles of 2012; Most Accessed Communications in 2013). (highly cited papers, ESI)
8. “Investigations on the kinetics for the reaction class of hydrogen abstractions from substituted cyclohexane by hydrogen atom”, Su-Chuan Wang, Jun Li, Quan Zhu*, Ze-Rong Li, Xiang-Yuan Li, Acta Chimica Sinica, 2012, 20, 585-590.
2011
7. “Computational study of the reaction mechanism of the methylperoxy self-reaction”, Yan-ni Liang,Jun Li, Quan-De Wang, Fan Wang*, Xiang-Yuan Li, Journal of Physical Chemistry A, 2011, 115, 13534-13541.
6. “A theoretical search for stable bent and linear structures of low-lying electronic states of titanium dioxide (TiO2) molecule”, Chih-Kai Lin*, Jun Li, Zhe-Yan Tu, Xiang-Yuan Li, Michitoshi Hayashi, Sheng-Hsien Lin, RSA Advances, 2011, 1, 1228-1236.
5. “Experiment and kinetics simulation on the pyrolysis of n-decane”, Yi Jiao, Jun Li, Jing-Bo Wang, Jian-Li Wang, Quan Zhu, Yao-Qiang Chen*, Xiang-Yuan Li*, Acta Physico-Chimica Sinica, 2011, 27, 1061-1067.
4. “Unimolecular decomposition mechanism of vinyl alcohol by computational study”, Ju-Xiang Shao, Chun-Ming Gong, Xiang-Yuan Li*, Jun Li, Theoretical Chemistry Accounts, 2011, 128, 341-348.
2010
3. “Symmetry forbidden vibronic spectra and internal conversion in benzene”, Jun Li, Chih-Kai Lin*, Xiang-Yuan Li*, Chao-Yuan Zhu, Sheng-Hsien Lin, Physical Chemistry Chemical Physics, 2010, 12, 14967–14976.
2. “Pyrolysis mechanism of hydrocarbon fuels and kinetic modeling”, Jun Li, Ju-Xiang Shao, Cun-Xi Liu, Han-Bing Rao, Ze-Rong Li, Xiang-Yuan Li*, Acta Chimica Sinica, 2010, 68, 239-245
2007
1. “Solvent reorganization energy of electron transfer by a modified ellipsoidal cavity model”, Jun Li, Ke-Xiang Fu, Xiang-Yuan Li*, Journal of Molecular Structure: THEOCHEM, 2007, 819, 32-40
|
声明：本网部分文章和图片来源于网络，发布的文章仅用于材料专业知识和市场资讯的交流与分享，不用于任何商业目的。任何个人或组织若对文章版权或其内容的真实性、准确性存有疑义，请第一时间联系我们，我们将及时进行处理。
|
发表于 2018-5-29 17:23:52
QQ好友和群
QQ空间
腾讯微博
腾讯朋友
收藏
转播
分享
淘帖
