姓名：李步通
职称：教授
所属系部：化工与先进材料系
科研方向、学科领域：物理化学，计算物理学
联系方式：libutong@hotmail.com
个人简述：
一直以来从事分子激发态、化学反应动力学、高能量密度材料的设计和性能预测、团簇材料稳定性机理等相关研究工作，在Journal of Computational Chemistry，Journal of Physical Chemistry A，Journal of Molecular Modeling，Structural Chemistry，高等学校化学学报等期刊上发表发表第一作者(含通讯作者)SCI论文39篇，第二作者SCI论文4篇。主持和参与完成国家级、省部级课题10项，培养毕业硕士研究生6名。主讲《物理化学》等课程。
教育背景：
1997年09月-2001年06月吉林大学化学系，学士
2001年09月-2006年06月吉林大学理论化学研究所，博士
工作经历：
2006年07月-2014年04月山西师范大学化学与材料科学学院，副教授
2009年01月-2009年12月德国罗斯托克大学，访问学者
2014年04月-2021年03月贵州师范学院化学与材料学院，教授
2021年04月-至今广东工业大学先进制造学院，教授
主要论文：
(1) Li, B.; Li, L.; Peng, J. Theoretical exploration about the detonation performance and thermal stability of the nitro-substituted derivatives of guanine. Chinese Journal of Structure Chemistry 2021, 40, 409─414.(SCI)
(2) Li, B.; Li, L.; Peng, J. Theoretical investigations on detonation performance and stability of the difluoroamino-prismane derivatives. Quim. Nova 2021, 44, 142-146. (SCI)
(3) Li, B.-T.; Jiang, J.-J.; Li, L.-L.; Peng, J. Thermal stability and detonation character of nitroso-substituted derivatives of cubane. Mol. Phys. 2020, e1834157. (SCI)
(4) Li, B.; Lulin, L.; Yang, C. Theoretical study on nitroso-substituted derivatives of azetidine as potential high energy density compounds. Chin. J. Struct. Chem. 2020, 39, 643-650. (SCI)
(5) Li, B.; Li, L.-L.; Liu, L.-L. Thermal stability and detonation characters of nitro-substituted derivatives of pyrazole. Mol. Phys. 2020, 118, e1708491. (SCI)
(6) Li, B.; Li, L.; Zhu, J. Theoretical calculations about the nitro-substituted derivatives of indole as potential high-energy-
density compounds. Polycyclic Aromat. Compd. 2020 DOI: 10.1080/10406638.2020.1827273. (SCI)
(7) Li, B.; Li, L.; Zhou, Q. Are the nitro- and amino-substituted piperidine high-energy-density compounds? Chin. J. Struct. Chem. 2020, 39, 1266-1270. (SCI)
(8) Li, B.; Li, L.; Ye, M. Thermal stability and detonation character of nitro-substituted derivatives of cytosine. Chem. Phys. 2020, 536, 110846. (SCI)
(9) Li, B.; Li, L.; Yang, C. Computational study of azide-oxirane as high-energy-density materials. Chin. J. Struct. Chem. 2020, 39, 1252-1260. (SCI)
(10) Li, B.; Li, L.; Wang, Y.; Peng, J. Cas calculation of the excited states of the methylthio neutral radical and its ions. ACS Omega 2020, 5, 24204-24210. (SCI)
(11) Li, B.; Li, L.; Wang, Y. Theoretical calculations about the thermal stability and detonation character of nitramino-substituted pyrrole. Quim. Nova 2020, 43, 325-328. (SCI)
(12) Li, B.; Li, L.; Peng, J. Computational study about the thermal stability and the detonation performance of nitro-substituted thymine. J. Mol. Model. 2020, 26, 253-259. (SCI)
(13) Li, B.; Li, L.; he, J. Looking for high energy density molecules in the nitro-substituted derivatives of pyridazine. Chin. J. Struct. Chem. 2020, 39, 849-854. (SCI)
(14) Li, B.; Li, L. Theoretical exploration about the thermal stability and detonation properties of nitro-substituted hypoxanthine. J. Mol. Model. 2020, 26, 114-118. (SCI)
(15) Li, B.; Li, L. Theoretical study on nitroimine derivatives of azetidine as high-energy-density compounds. Cent. Eur. J. Energetic Mater. 2020, 17, 107-118. (SCI)
(16) Bu-Tong, L.; Li, L.-L.; Peng, J. Theoretical study of thermal stability and detonation characteristics of derivatives of uracil. Russ. J. Phys. Chem. A 2020, 94, 2195-2200. (SCI)
(17) Wang, X.; Zhang, X.; Song, Y.; Xu, Z.; Meng, Y.; Li, B. Theoretical exploration about nitro-substituted derivatives of pyrimidine as high-energy-density materials. J. Mol. Model. 2019, 26: 5. (SCI)
(18) Liu, T.; Jia, J.; Li, B.; Gao, K. Theoretical exploration on structural stabilities and detonation properties of nitrimino substituted derivatives of cyclopropane. Chin. J. Struct. Chem. 2019, 38, 688-694.(SCI)
(19) Li, B.-T.; Li, L.-L.; Li, X. Computational study about the derivatives of pyrrole as high-energy-density compounds. Mol. Simul. 2019, 45, 1459-1464. (SCI)
(20) Li, B.; Zhou, M.; Peng, J.; Li, L.; Guo, Y. Theoretical calculations about nitro-substituted pyridine as high-energy-density compounds (hedcs). J. Mol. Model. 2019, 25, 23-28. (SCI)
(21) Li, B.; Li, L.; Chen, S. Thermal stability and detonation character of nitro-substituted derivatives of imidazole. J. Mol. Model. 2019, 25, 298-304. (SCI)
(22) Li, B.; Chi, W.; Li, L. Theoretical calculation about the high energy density molecules of nitrate ester substitution derivatives of prismane. Chinese Journal of Structure Chemistry 2016, 35, 1306-1312. (SCI)
(23) Chi, W.; Yan, T.; Li, B. Is 1-nitro-1-triazene a high energy density material? J. Mol. Model. 2014, 20, 2362. (SCI)
(24) Yan, T.; Sun, G.; Chi, W.; Li, L.; Li, B.; Wu, H. Computational studies on thermodynamic properties, detonation properties and bond dissociation energies for polydifluoroaminopurine compounds. C.R. Chim. 2013, 16, 765-772. (SCI)
(25) Yan, T.; Sun, G.; Chi, W.; Li, B.; Wu, H. Looking for high energy density compounds among polynitraminepurines. J. Mol. Model. 2013, 19, 3491-3499. (SCI)
(26) Yan, T.; Chi, W. J.; Bai, J.; Li, L. L.; Li, B. T.; Wu, H. S. Computational studies on polynitropurines as potential high energy density materials. J Mol Model 2013, 19, 2235-2242. (SCI)
(27) Jing, B.; Weijie, C.; Butong, L.; Lulin, L. Quantum chemical study of aminonitrocyclopentanes as possible high energy density materials (HEDMs). Cent. Eur. J. Energetic Mater. 2013, 10, 467-480. (SCI)
(28) Chi, W. J.; Li, L. L.; Li, B. T.; Wu, H. S. Looking for high energy density compounds among polynitraminecubanes. J Mol Model 2013, 19, 571-580. (SCI)
(29) Chi, W.; Li, B.; Wu, H. Density function theory study on energetic nitro-triaziridine derivatives. Struct. Chem. 2013, 24, 375-381. (SCI)
(30) Li, B. T.; Wei, Z. Z.; Wu, H. S. The valence and rydberg excited states of ch2: A theoretical exploration. J Comput Chem 2012, 33, 2498-2503. (SCI)
(31) Li, B. T.; Li, L. L.; Wu, H. S. Theoretical calculation about the valence and rydberg excited states of hydrogen cyanide. J Comput Chem 2012, 33, 484-489. (SCI)
(32) Chi, W.; Wang, X.; Li, B.; Wu, H. Theoretical investigation on the heats of formation and detonation performance in polydinitroaminocubanes. J. Mol. Model. 2012, 18, 4217-4223. (SCI)
(33) Chi, W.; Sun, G.; Liu, T.; Li, B.; Wu, H. Density functional theory calculations on the thermodynamic properties of polynitrosoprismanes. J. Mol. Model. 2012, 18, 4557-4563. (SCI)
(34) Chi, W.; Li, L.; Li, B.; Wu, H. Density functional calculation on a high energy density compound having the formula C2OH4−n (NO2) n. Struct. Chem. 2012, 23, 1837-1841. (SCI)
(35) Wei, Z. Z.; Li, B. T.; Zhang, H. X.; Sun, C. C.; Han, K. L. A theoretical investigation of the excited states of oclo radical, cation, and anion using the CASSCF/CASPT2 method. J Comput Chem 2007, 28, 467-477. (SCI)
(36) Li, B. T.; Zhang, J.; Wu, H. S.; Sun, G. D. Theoretical study on the mechanism of the NCO + HCNO reaction. J Phys Chem A 2007, 111, 7211-7217. (SCI)
(37) Li, B. T.; Wei, Z. Z.; Zhang, H. X.; Sun, C. C. Theoretical studies on the low-lying electronic states of the hso neutral radical and its cation. J Phys Chem A 2006, 110, 10643-10650. (SCI)
科研项目：
1. 山西省科技厅，一般项目，2010021009-2，星际分子CnH（n=1-10）激发态理论研究， 2011-01至2013-12，5万，结题，主持
2. 山西省留学归国人员管理委员会，一般项目，201063，小分子碳链羟基激发态研究，2011-01至2013-12，3万，结题，主持
3. 贵州省科技厅，一般项目，黔科合基础[2020]1Y038，通道视紫红质光谱红移机制研究，2020-01至2022-12，10万，在研，主持
4. 贵州省科技厅，科研补助项目，黔科合平台人才[2018]5778-09，共价化合物高压聚合机理，2019-01至2021-12，5万，在研，主持
5. 贵州省科技厅，一般项目，黔科合基础-ZK[2021]一般052，绿色含能材料的高压稳定性和含能性质，2021-01至2024年-12，10万，在研，参与
6. 科技部，973预研，2010CB635110，硼掺杂与金属修饰碳材料的储氢研究，2011-01至2012-12，80万，结题，参与
7. 国家基金委，重点项目，21031003，硼掺杂和金属修饰碳材料及其形成的复合材料储
氢研究，2011-01至2013-12，100万，结题，参与
8. 山西省教育厅，《结构化学》精品课程，参与
9. 教育部，《物理化学》国家级教学团队，2010年，参与
10. 山西省教育厅，山西省高等学校优秀创新团队，2010年，参与
