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月吉林大学化学院，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 C₂OH_4−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 ChemA 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. 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

2.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

3.山西省科技厅，一般项目，2010021009-2，星际分子C_nH（n=1-10）激发态理论研究，2011-01至2013-12，5万，结题，主持

4.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

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