基本情况

禹新良，男，1968年出生，博士（师从太阳集团见好就收9728俞汝勤院士），教授，硕士生导师；被湘潭市认定为C类人才。主讲课程《聚合反应工程》、《功能高分子材料》、《材料化学》、《专业英语》、《高分子化学》等。目前担任国际SCI源刊《Mini-Reviews in Organic Chemistry》理论有机化学栏目编辑（https://www.eurekaselect.com/journal/45/editorial-boardorhttps://www.eurekaselect.com/188304/article）（非OA期刊），聘书号Ref. No.PSB-2898。参与了国家自然科学基金重大项目研究（“核酸适配体的筛选与分子识别基础研究”）；以第一作者发表SCI收录学术论文50多篇；近5年指导本科生获省级竞赛二等奖3次。

研究方向

数据处理与建模、化学信息学

奖励与荣誉

[1] 2021年度湖南省自然科学奖三等奖，排名第一

[2] 2019年度湖南省自然科学奖二等奖，排名第四

[4] 2011年度湖南省自然科学奖三等奖，排名第二

[5] 2014年湖南省自然科学优秀学术论文二等奖，排名第一

[6] 2012年湖南省自然科学优秀学术论文三等奖，排名第一

[7] 2008年湖南省自然科学优秀学术论文二等奖，排名第一

以第一作者发表的部分学术论文

1. Xinliang Yu, William E. Acree Jr, QSPR-based model extrapolation prediction of enthalpy of solvation. QSPR-based model extrapolation prediction of enthalpy of solvation, Journal of Molecular Liquids, 2023, 376: 121455.中科院2区期刊

2. Xinliang Yu, Qun Zeng, Random forest algorithm-based classification model of pesticide aquatic toxicity to fishes, Aquatic Toxicology 2022, 251: 1062652022中科院1区期刊

3. Xinliang Yu, Prediction of enantioselectivity in thiol addition to imines catalyzed by chiral phosphoric acids, Journal of Physical Organic Chemistry, 2022, 35(6): e4338 (SCI收录)影响因子IF = 2.155

4. Xinliang Yu, Support Vector Machine-Based Prediction of Enantioselectivity in Fluorination of Allylic Alcohols, ChemistrySelect 2022, 7, e2021043692022. (SCI收录)影响因子IF =2.307

5. Xinliang Yu, Molecular Descriptors and QSSR Models in Asymmetric Catalysis, Mini-Reviews in Organic Chemistry, 2022, 19(8):933–938 (SCI收录)影响因子IF =2.159

6. Xinliang Yu, Quantitative structure–activity relationships of inhibitory constants of compounds against SARS-CoV 3CLpro enzyme,Journal of Saudi Chemical Society, 2021, 25(7): 101262中科院2区期刊

7. Xinliang Yu, Support vector machine-based model for toxicity of organic compounds against fish, Regulatory Toxicology and Pharmacology, 2021, 123: 104942 (SCI收录)影响因子IF =3.598

8. Xinliang Yu, Hanlu Wang. Support vector machine classification model for color fastness to ironing of vat dyes,Textile Research Journal, 2021,91(15-16): 1889–1899.中科院2区期刊

9. Xinliang Yu, Jun Liu,Prediction of reaction rate constants of hydroxyl radicalwith chemicals in water.Water Environment Research,2021, 93(6): 934-939.(SCI收录)IF = 1.369.

10. Xinliang Yu.Prediction of chemical toxicity toTetrahymena pyriformiswith fourdescriptormodels.Ecotoxicology and Environmental Safety,2020,190:110146.中科院1区期刊

11. Xinliang Yu.Quantitative structure-toxicity relationships of organic chemicals againstPseudokirchneriella subcapitata.Aquatic Toxicology,2020, 224:105496.中科院1区期刊

12. Xinliang Yu, Lisha Xu, Yali Zhu, Shuo Lu, Limin Dang.Correlation between 13C NMR chemical shifts and complete sets ofdescriptors of natural coumarin derivatives,Chemometrics and Intelligent Laboratory Systems,2019,184:167–174中科院2区期刊

13. XinliangYu, YanWang, Huiqiong. Yang,XianweiHuang.Prediction of the binding affinity of aptamersagainst the influenza virus,SAR and QSAR in Environmental Research,2019,30:1, 51-62JCR 1区期刊(2019年)

14. XinliangYu, Deng Jiyong, Chen Jianfang, Yang Huiqion, Prediction of 13C NMR Chemical Shifts of Quinolone Derivatives Based on DFT Calculations,Journal of Structural Chemistry, Journal of Structural Chemistry 2019, 60:772–779.(SCI收录)IF = 1.004.

15. Xinliang Yu, Limin Dang.Complete sets of descriptors for the prediction of 13C NMRchemical shifts of quinoline derivatives,Journal of Chemometrics. 2019,33:e3107中科院2区期刊

16. Xinliang Yu,Prediction of Depuration Rate Constants for PolychlorinatedBiphenyl Congeners.ACS Omega 2019, 4:15615−15620(SCI收录)IF = 2.870

17. Yu Xin-Liang, Yi Xiang, Yang Hui-Qiong,Quantitative Structure-Activity Relationship Models of Monomer Reactivity,Chinese Journal of Structural Chemistry,2019,38(11): 1867–1873.(SCI收录)

18. Xinliang Yu, Huiqiong Yang, Xianwei Huang,Novel Method for Structure−Activity Relationship of AptamerSequences for Human Prostate Cancer.ACS Omega 2018, 3:10002−10007.(SCI收录)IF = 2.227(SCI收录)IF = 2.870

19. 禹新良. SELEX筛选核酸适配体富集水平理论分析,中国科学化学, 2017, 47(7): 891-895.

20. Xinliang Yu, Lei Huang. Prediction of the onset temperature of decomposition of lubricant additives, Journal of Thermal Analysis and Calorimetry, 2017, 130(2): 943-947. IF =2.471(SCI、EI收录)

21. Xinliang Yu, Ruqin Yu, Xiaohai Yang. Pattern recognition of enrichment levels of SELEX-based candidate aptamers for human C-reactive protein. Biomedizinische Technik. Biomedical Engineering, 2017, 62(3):333-338.(SCI收录)IF = 1.650

22. Xinliang Yu, Jiyong Deng, Bing Yi, Wanqiang Liu, Predicting rate constants of hydroxyl radical reactions with alkenes and aromatics, Journal of Atmospheric Chemistry, 2015, 72(2):129-141.(SCI收录)IF = 1.550

23. Xinliang Yu, Ruqin Yu, Lijuan Tang, Qiuping Guo, Yan Zhang, Yu Zhou, Qin Yang, Xiaoxiao He, Xiaohai Yang, Kemin Wang. Recognition of candidate aptamer sequences for human hepatocellular carcinoma in SELEX screening using structure–activity relationships. Chemometrics and Intelligent Laboratory Systems, 2014, 136, 10–14.中科院2区期刊

24. Xinliang Yu, Yixiong Yu. A Mathematical Analysis of the Selective Enrichment of NECEEM-Based Non-SELEX. Applied Biochemistry and Biotechnology, 2014,173:2019–2027.(SCI、EI收录)IF = 1.687.

25. Xinliang Yu, Jiyong Deng, Bing Yi. Prediction of rate constants for nitrate radical using a SVM model based on density function theory. Environmental engineering and management journal, 2014, 13(2):315-322.(SCI收录)IF = 1.258

26. Xinliang Yu1, Yixiong Yu, Qun Zeng. Support Vector Machine Classification of Streptavidin Binding Aptamers. PLOS ONE 2014, 9(6):e99964.中科院2区期刊

27. Xinliang Yu, Ruqin Yu. Prediction of the Q–e parameters from transition state structures, Polymer Engineering & Science, 2013, 53(10), 2151–2158.(SCI、EI收录)IF = 1.441.

28. Xinliang Yu, Ruqin Yu. Setschenow constant prediction based on the IEF-PCM Calculations. Industrial & Engineering Chemistry Research, 2013, 52, 11182−11188.中科院2区期刊

29. Xinliang Yu, Bing Yi, Xueye Wang, Jianfang Chen, Predicting reaction rate constants of ozone with organic compounds from radical structures. Atmospheric Environment, 2012, 51:124–130.中科院2区期刊

30. Xinliang Yu, Xueye Wang, Bo Li, Prediction of the Q-e parameters from radical structures. Colloid and Polymer Science, 2010, 288, 951–958.(SCI收录)IF = 2.410

31. 禹新良,自由基共聚合中单体Q-e活性参数预测.化学学报, 2010, 68 (22), 2264–2272. IF = 0.874

32. Xinliang Yu, Wenhao Yu, Xueye Wang,A simple three-descriptor model for the prediction of glass transition temperatures of vinyl polymer. Journal of Applied Polymer Science, 2010, 115 3721-3726.(SCI收录)IF = 1.640

33. Xinliang Yu, Wenhao Yu, Bing Yi, Xueye Wang. Artificial neural network prediction of steric hindrance parameter of polymers. Chemical Papers, 2009, 63 (4), 432–437.(SCI收录)IF = 1.246

34. Xinliang Yu, Wenhao Yu, Bing Yi, Xueye Wang. Prediction of monomer reactivity ratios in radical copolymerization of vinyl monomers. Collection of Czechoslovak Chemical Communications, 2009, 74 (9), 1279–1294.(SCI收录)IF = 1.137

35. Xinliang Yu, Wanqiang Liu, Fang Liu, Xueye Wang. DFT-based theoretical QSPR models for the Q-e parameters for the prediction of reactivity in free-radical copolymerizations. Journal of Molecular Modeling, 2008, 14, 1065–1070.(SCI收录)IF = 1.867

36. Xinliang Yu, Bing Yi, Wenhao Yu, Xueye Wang. DFT-based quantum theory QSPR studies of molar heat capacity and molar polarization of vinyl polymers. Chemical Papers, 2008, 62 (6), 623–629.(SCI收录)IF = 1.246

37. Xinliang Yu, Bing Yi, Fang Liu, Xueye Wang. Prediction of the dielectric dissipation factor tan δ of polymers with an ANN model based on the DFT calculation. Reactive and Functional Polymers, 2008, 68, 1557-1562.中科院2区期刊

38. Xinliang Yu, Bing Yi, Xueye Wang. Quantitative structure-property relationships for the reactivity parameters of acrylate monomers. European Polymer Journal, 2008, 44, 3997-4001.(SCI、EI收录)IF = 3.242.中科院2区期刊

39. Xinliang Yu, Bing Yi, Zhimin Xie, Xueye Wang, Fang Liu. Prediction of the conformational property for polymers using quantum chemical descriptors. Chemometrics and Intelligent Laboratory Systems, 2007, 87, 247–251.中科院2区期刊

40. Xinliang Yu, Bing Yi, Xueye Wang. Prediction of refractive index of vinyl polymers by using density functional theory. Journal of Computational Chemistry, 2007, 28, 2336–2341.中科院2区期刊

41. Xinliang Yu, Zhimin Xie, Bing Yi, Xueye Wang, Fang Liu. Prediction of the thermal decomposition property of polymers using quantum chemical descriptors. European Polymer Journal, 2007, 43, 818–823.中科院2区期刊

42. Xinliang Yu, Bing Yi, Xueye Wang, Zhiming Xie. Correlation between the glass transition temperatures and multipole moments for polymers. Chemical Physics, 2007, 332, 115–118.(SCI收录)IF = 2.028

43. Xinliang Yu, Xueye Wang, Hanlu Wang, Xiaobing Li, Jinwei Gao. Prediction of solubility parameters for polymers by a QSPR Model. QSAR and Combinatorial Science, 2006, 25, 156–161.中科院2区期刊

44. Xinliang Yu, Xueye Wang, Xiaobing Li, Jinwei Gao, Hanlu Wang. Prediction of glass transition temperatures for polystyrenes by a four-descriptors QSPR model. Macromolecular Theory & Simulations, 2006, 15: 94–99.(SCI收录)IF = 1.793

45. Xinliang Yu, Xueye Wang, Xiaobing Li, Jinwei Gao, Hanlu Wang. Quantitative structure–property relationship studies of polymeric cohesive energy by density functional theory. Journal of Polymer Science: Part B: Polymer Physics, 2006, 44, 409–415.中科院2区期刊

46. Xinliang Yu, Xueye Wang, Hanlu Wang, Aihong Liu, Cuili Zhang. Prediction of the glass transition temperatures of styrenic copolymers using a QSPR based on the DFT Method. Journal of Molecular Structure: THEOCHEM, 2006, 766, 113–117.(SCI收录)IF = 1.368

47. 禹新良,王学业,高进伟,李小兵,王寒露.用量子化学参数研究烯烃聚合物定量构效关系.化学学报, 2006, 64(7), 629–636.(SCI收录)IF = 0.874

48. Xinliang Yu, Xueye Wang, Jinwei Gao, Xiaobing Li, Hanlu Wang. QSPR studies of polyvinyls by density functional theory. Polymer, 2005, 46, 9443–9451.中科院2区期刊