基本信息Personal Information
教授博士生导师
硕士生导师
主要任职：无
性别：男
毕业院校：吉林大学
学位：博士
在职信息：在职
所在单位：环境学院
学科：环境科学 环境工程
办公地点：环境楼417
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个人简介Personal Profile
谢宏彬，1980年出生，博士，教授，博士生导师，硕士生导师，大连理工大学环境学院。主要从事胺类CO2捕捉材料的理论设计及新型污染物大气转化机制与动力学的理论研究。2008年博士毕业于吉林大学理论化学研究所，之后先后在美国匹兹堡大学和加州大学欧文分校做博士后研究。2012年回国，特聘为大连理工大学副教授，在环境学院工作。2016年8月至2017年8月，在芬兰赫尔辛基大学做访问学者，与国际著名大气科学家、芬兰赫尔辛基大学Markku Kulmala教授建立了合作关系。2017年12月晋升大连理工大学教授。近年来，在国际期刊发表SCI收录论文40余篇，其中影响因子大于6的有三篇。教育经历Education Background
工作经历Work Experience
2003.92008.7
吉林大学
物理化学
博士
1999.92003.7
辽宁师范大学
化学教育
学士
1996.91999.7
辽宁省凌海一高中
无
研究方向Research Focus
社会兼职Social Affiliations
大气颗粒物的形成机制及大气污染物转化机制与动力学
胺类CO2捕捉材料的结构、反应性及优化设计的计算研究
污染生态化学与计算毒理学
基本信息Personal Information
教授博士生导师
硕士生导师
主要任职：无
性别：男
毕业院校：吉林大学
学位：博士
在职信息：在职
所在单位：环境学院
学科：环境科学 环境工程
办公地点：环境楼417
联系方式：**
电子邮箱：
扫描关注
同专业博导同专业硕导个人学术主页
当前位置: 中文主页 >> 科学研究
研究领域
一、研究方向：
1. 大气颗粒物的形成机制及大气污染物转化机制与动力学
2. 胺类CO2捕捉材料的结构、反应性及优化设计的计算研究
3. 污染生态化学与计算毒理学
二、简历：
2017.12-至今 大连理工大学环境学院 教授
2012.02-2017.11 大连理工大学环境学院 副教授
2016.08-2017.08 芬兰赫尔辛基大学物理系 访问学者
2010.08-2012-02 美国加州大学欧文分校化学系 博士后研究
2008.08-2010.07 美国匹兹堡大学石油和化学工程系博士后研究
2003.09-2008.07 吉林大学理论化学研究所 物理化学专业，博士
三、科研项目：
1. 国家自然科学基金“氯自由基引发有机胺类污染物在气相及大气水表面的转化”，项目负责人， 2017.01-2020.12，68万
2. 国际(地区)合作与交流项目“化学品环境行为与毒理效应的虚拟筛选与测试技术”，项目骨干，2017.01-2021.12，300万
3. 大连市高层次人才创新支持计划“ZnO/HZSM5催化剂物性—反应性的构效关系研究”，项目负责人， 2016.01-2017.12，10万
4. 大连理工大学重大项目培育科研专题“化学品风险预测与环境管理支撑技术”，项目负责人，2015.01-2016.12，30万
5. 国家自然科学基金（面上，**）“羟基自由基引发多溴联苯醚替代品的大气转化机制及动力学”，项目负责人，2015.01-2016.12，50万
6． 国家自然科学基金（青年，**）“胺类化合物捕捉CO2反应机制和影响因素的理论研究”，项目负责人，2013.01-2015.12，24万
7． 国家863课题“化学品种类快速甄别及毒性模型测试技术”(2012AA06A301)。项目骨干，2012.01-2014.12，737万
8． 大连理工大学引进人才启动基金“影响胺类化合物吸收CO2因素及机制的理论研究”，项目负责人，2012.01-2013.12，12万
四、社会兼职与荣誉
美国化学会 J.Phys.Chem A 审稿人
Phys.Chem.Chem.Phys. 审稿人
Environmental Science & Technology(EST) 审稿人
美国化学会会员
美国化工协会会员
中国化学会会员
荣获2014年大连市青年科技之星
荣获2014年大连理工大学教学质量优良奖
荣获2015年大连理工大学教学质量优良奖
2017年大连理工大学优秀硕士学位论文指导教师
2017年辽宁省优秀硕士学位论文指导教师
五、代表性论文
1. Hong-Bin Xie*, Jonas Elm, Roope Halonen, Nanna Myllys, Theo Kurte?n, Markku Kulmala, and Hanna Vehkama?ki. Atmospheric Fate of Monoethanolamine: Enhancing New Particle Formation of Sulfuric Acid as an Important Removal Process, Environ. Sci. Technol., 51, 8422-8431, 2017.
2. Hong-Bin Xie, Fangfang Ma, Yuanfang Wang, Ning He, Qi Yu, and Jingwen Chen*, Quantum Chemical Study on ·Cl-Initiated Atmospheric Degradation of Monoethanolamine, Environ. Sci. Technol., 49, 13246?13255, 2015.
3. Hong-Bin Xie, Chao Li, Ning He, Cheng Wang, Shaowen Zhang, and Jingwen Chen*, Atmospheric Chemical Reactions of Monoethanolamine Initiated by OH Radical: Mechanistic and Kinetic Study, Environ. Sci. Technol., 48, 1700-1706, 2014.
4. Zihao Fu, Ning He, Putian Zhou, Jiaxu Liu, Hong-Bin Xie*, Qi Yu, Fangfang Ma, Zhiqiang Fu, Zhongyu Wang, and Jingwen Chen. Adsorption of Nitrobenzene on the Surface of Ice: A Grand Canonical Monte Carlo Simulation Study, J. Phys. Chem. C, 121, 15746-15755, 2017.
5. Hong-Bin Xie, Fangfang Ma, Qi Yu, Ning He, and Jingwen Chen*. Computational Study of the Reactions of Chlorine Radicals with Atmospheric Organic Compounds Featuring NHx?π-Bond (x = 1, 2) Structures, J. Phys. Chem. A, 121, 1657?1665, 2017.
6. Qi Yu, Hong-Bin Xie*, Jingwen Chen, Atmospheric chemical reactions of alternatives of polybrominated diphenyl ethers initiated by ·OH: A case study on triphenyl phosphate, Sci. Total Environ., 571, 1105-1114, 2016.
7. Hong-Bin Xie, Pan Wang, Ning He, Xianhai Yang, Jingwen Chen*,Toward rational design of amines for CO2 capture: Substituent effect on kinetic process for the reaction of monoethanolamine with CO2, J. Environ. Sci., 37, 75-82, 2015.
8.Hong-Bin Xie, Xiaoxuan Wei, Pan Wang, Ning He, and Jingwen Chen*, CO2 Absorption in an Alcoholic Solution of Heavily Hindered Alkanolamine: Reaction Mechanism of 2?(tert-Butylamino)ethanol with CO2 Revisited, J. Phys. Chem. A, 119, 6346?6353, 2015.
9. Hong-Bin Xie, Ning He, Zhiquan Song, Jingwen Chen* and Xuehua Li, Theoretical Investigation on the Different Reaction Mechanisms of Aqueous 2-Amino-2-methyl-1-propanol and Monoethanolamine with CO2, Ind. Eng. Chem. Res., 53, 3363-3372, 2014.
10. Hong-Bin Xie* and R. Benny Gerber*, Interaction and Reaction of Hydroxyl Ion with β-D-Galactose and its Hydrated Complex: An Ab Initio Molecular Dynamics Study, Phys. Chem. Chem. Phys., 14, 12086-12089, 2012.
11. Hong-Bin Xie*, Lin Jin, Svemir Rudic?, John P. Simons, and R. Benny Gerber*, Computational Studies of Protonated β-D-Galactose and Its Hydrated Complex: Structures, Interactions, Proton Transfer Dynamics, and Spectroscopy, J. Phys. Chem. B, 116, 4851-4859, 2012.
12. Hong-bin Xie, Madeleine Pincu, Brina Brauer, R. Benny Gerber, Ilana Bar. Raman and Infrared Spectra of Cellobiose in the Solid State: What Can Be Learned from Ssingle-Molecule Calculations? Chem. Phys. Lett., 514, 284-290, 2011.
13. Hong-Bin Xie, J. Karl Johnson, Robert J. Perry, Sarah Genovese and Benjamin R. Wood, A Computational Study of the Heats of Reaction of Substituted Monoethanolamine with CO2, J. Phys. Chem. A, 115, 342-350, 2011.
14. Hong-Bin Xie, Yanzi Zhou, Yingkai Zhang and J. Karl Johnson, Reaction Mechanism of Monoethanolamine with CO2 in Aqueous Solution from Molecular Modeling, J. Phys. Chem. A, 114, 11844-11852, 2010.
15. Hong-bin Xie, Chang-bin Shao and Yi-hong Ding, Radical-molecule reaction C3H+H2O on amorphous water ice: A promising route for interstellar propynal. Astrophys. J., 670, 449-456, 2007.
16. Hong-bin Xie, and Yi-hong Ding, Does P-Ylidic radical feature the Ylidic or radical character towards formaldehyde? J. Theo. Comput. Chem., 6, 531-540, 2007.
17. Hong-bin Xie, and Yi-hong Ding, CAl4X (X=Si,Ge): Molecules with Simultaneous Planar Tetracoordinate Carbon, Aluminum and Silicon/Germanium, J. Chem. Phys., 126, 184302-184302-7, 2007.
18. Hong-bin Xie, Guo-sheng Shi, Yi-hong Ding and Chia-chung Sun, Chemical behavior of poly-cyanoacetylene radicals on gaseous and ice water: A computational perspective, Astrophys. J., 662, 758-770, 2007.
19. Hong-bin Xie, Jian Wang, Shao-wen Zhang, Yi-hong Ding and Chia-chung Sun, An ignored but most favorable channel for NCO+C2H2 reaction, J. Chem. Phys., 125, 124317-124317-10. 2006.
20. Hong-bin Xie, Yi-hong Ding, and Chia-chung Sun, Ylidic radical reactivity towards ethylene and acetylene, THEOCHEM, 776, 105-112, 2006.
21. Hong-bin Xie, Yi-hong Ding, Chia-chung Sun, Reaction of Ketenyl Radical with Acetylene: A promising Route for Cyclopropenyl radical, J. Phys. Chem. A, 110, 7262-7267, 2006.
22. Hong-bin Xie, Yi-hong Ding, and Chia-chung Sun, Reaction Mechanism of Oxygen Atoms With Cyanoacetylene In the Gas Phase and on the Water Ice, Astrophys. J., 643, 573-581, 2006.
23. Hong-bin Xie, Yi-hong Ding, Chia-chung Sun, Radical Reaction C3H+NO: A Mechanistic Study, J. Comput. Chem., 27, 641-660, 2006.
24. Hong-bin Xie, Yi-hong Ding, and Chia-chung Sun, Ylidic Radical-Molecule Reactions, J. Comput. Chem., 27, 545-551, 2006.
25. Hong-bin Xie, Yi-Hong Ding, and Chia-chung Sun, Radical-Molecule Reactions HCO/HOC+C2H4: A Mechanistic Study, J. Theo. Comput. Chem., 4, 1029-1037, 2005.
26. Hong-bin Xie, Yi-Hong Ding, and Chia-chung Sun, Theoretical Study on the Reaction Mechanism of Vinyl Radical with Formaldehyde, J. Phys. Chem. A, 109, 8419-8423, 2005.
27. Haiqin Zhang, Hong-Bin Xie, Jingwen Chen,* and Shushen Zhang, Prediction of Hydrolysis Pathways and Kinetics for Antibiotics under Environmental pH Conditions: A Quantum Chemical Study on Cephradine, Environ. Sci. Technol., 49, 1552?1558, 2015.
28. Chao Li, Hong-Bin Xie, Jingwen Chen,* Xianhai Yang, Yifei Zhang, and Xianliang Qiao, Predicting Gaseous Reaction Rates of Short Chain Chlorinated Paraffins with ×OH: Overcoming the Difficulty in Experimental Determination, Environ. Sci. Technol., 48, 13808?13816, 2014.
29. Xianhai Yang, Hong-Bin Xie, Jingwen Chen,* and Xuehua Li, Anionic Phenolic Compounds Bind Stronger with Transthyretin than Their Neutral Forms: Nonnegligible Mechanisms in Virtual Screening of Endocrine Disrupting Chemicals, Chem. Res. Toxicol., 26, 1340-1347, 2013.
30. Qian Sun, Hong-Bin Xie, Jingwen Chen*, Xuehua Li, Zhuang Wang, Lianxi Sheng*, Molecular dynamics simulations on the interactions of low molecular weight natural organic acids with C60, Chemosphere, 92, 429-34, 2013.
31. Svemir Rudic´, Hong-bin Xie, R. Benny Gerber, and John P. Simons, Protonated sugars: Vibrational spectroscopy and conformational structure of protonated O-methyl a-D-galactopyranoside, Mol. Phys., 110, 1609-1615, 2012.
32. Robert J. Perry, Teresa A. Grocela-Rocha, Michael J. O’Brien, Sarah Genovese, Benjamin R. Wood, Larry N. Lewis, Hubert Lam, Grigorii Soloveichik, Malgorzata Rubinsztajn, Sergei Kniajanski, Sam Draper, Robert M. Enick, J. Karl Johnson, Hong-bin Xie, and Deepak Tapriyal, Aminosilicone Solvents for CO2 Capture, ChemSusChem, 3, 919-930, 2010.
33. Ning He, Hong-bin Xie and Yi-hong Ding, A, Theoretical Study on the Adsorption of an All-metal Aromatic Molecule Na2Al4 on MCM-22 Zeolite, Micopor. Mesopor. Mat., 130, 67-75, 2010.
34. Matthew B. Miller, De-Li Chen, Hong-Bin Xie, J. Karl Johnson, and Robert M. Enick, Solubility of CO2 in CO2-philic Oligomers: COSMOtherm Predictions and Experimental Results, Fluid Phase Equilibria, 287, 26-32, 2009.
35. Li-juan Fu, Hong-bin Xie and Yi-hong Ding, Structures and Energetics of AlnHn2? (5 ≤ n ≤ 12) and AlnHn+2 (4 ≤ n ≤ 12): Are Alanes the Borane Analogues? Inorg. Chem., 48, 5370-5375, 2009.
36. Jing-lin Pang, Hong-bin Xie, Shao-Wen Zhang and Yi-hong Ding, Gaseous Reaction Mechanism between Two H2CN Radicals, Phys. Chem. Chem. Phys., 11, 4326-4334, 2009.
37. Ning He, Hong-bin Xie and Yi-hong Ding, A Theoretical Rationalization Why Cu-IM5 Is More Stable and Sctive Than Cu-ZSM5 in NO Reduction, Micopor. Mesopor. Mat., 121, 95-102, 2009.
38. Jing-Lin Pang, Hong-Bin Xie, Yi-Hong Ding, and Ao-Qing Tang, Theoretical Study on Reaction Mechanism of Isocyanate Radical NCO with Ethene, Int. J. Quan. Chem., 109, 801-810, 2009.
39. Ning He, Hong-bin Xie and Yi-hong Ding, One-electron Metal-metal Bond Stabilized in Dinuclear Metallocenes: Theoretical Prediction of DBe-LiD’ (D,D’= C5H5 or C5Me5), J. Phys. Chem. A, 112, 12463-12468, 2008.
40. Jing-Lin Pang, Hong-Bin Xie, Yi-Hong Ding, and Ao-Qing Tang, Theoretical study on Reaction Mechanism of Fulminic acid HCNO with CN radical, J. Phys. Chem. A, 112, 5251-5257, 2008.
41. Ning He, Hong-bin Xie and Yi-hong Ding, Structures and Stability of lithium monosilicide clusters SiLin (n=4-16): What is the maximum number, Magic Number and Core Number for Lithium Coordination to Silicon, J. Comput. Chem., 29, 1850-1858, 2008.
42. Ning He, Hong-bin Xie and Yi-hong Ding, Computational Study on IM-5 Zeolite: What Is its Preferential Location of Al and Proton Siting? Micopor. Mesopor. Mat., 111, 551-559, 2008.
43. Qiang Wang, Yi-hong Ding, Hong-bin Xie and Chia-chung Sun, Theoretical Study on Structures and Stabilities of [H,Ge,C,N], J. Comput. Chem., 27, 505-514, 2006.
44. Ning He, Hong-bin Xie and Yi-hong Ding, Can Donor-acceptor Bonded Dinuclear Metallocenes Exist? A Computational Study on the Stability of CpM’-MCp (M’=B, Al, Ga, In, Tl; M=Li, Na, K) and its Isomers, Organometallics, 26, 6839-6843, 2007.
论文成果 More>>
Guo, Xirui,Ma, Fangfang,Liu, Cong,Niu, Junfeng,He, Ning,Chen, Jingwen,Xie, Hong-Bin.Atmospheric oxidation mechanism and kinetics of isoprene initiated by chlorine radicals: A computational study[J],SCIENCE OF THE TOTAL ENVIRONMENT,2020,712:136330
Ge, Pu,Luo, Gen,Huang, Wei,Xie, Hongbin,Chen, Jingwen,Luo, Yi.Theoretical study of the hydration effects on alkylamine and alkanolamine clusters and the atmospheric implication[J],CHEMOSPHERE,2020,243:125323
Fu, Zihao,He, Ning,Zhou, Putian,Xie, Hong-Bin,Fu, Zhiqiang,Liu, Cong,Chen, Jingwen.Grand canonical Monte Carlo simulation on adsorption of aniline on the ice surface[J],JOURNAL OF MOLECULAR LIQUIDS,2019,290
Ge, Pu,Luo, Gen,Luo, Yi,Huang, Wei,Xie, Hongbin,Chen, Jingwen.A molecular-scale study on the hydration of sulfuric acid-amide complexes and the atmospheric implication[J],CHEMOSPHERE,2018,213:453-462
Ge, Pu,Luo, Gen,Luo, Yi,Huang, Wei,Xie, Hongbin,Chen, Jingwen,Qu, Jingping.Molecular understanding of the interaction of amino acids with sulfuric acid in the presence of water and the atmospheric implication[J],CHEMOSPHERE,2018,210:215-223
Ma, Fangfang,Chen, Jingwen,Ding, Zhezheng,Elm, Jonas,Xie, Hong -Bin,Yu, Qi,Liu, Cong,Lo, Chao,Fu, Zhiqiang,Zhang, Lili.Atmospheric Oxidation of Piperazine Initiated by center dot Cl: Unexpected High Nitrosamine Yield[J],ENVIRONMENTAL SCIENCE & TECHNOLOGY,2018,52(17):9801-9809
专利
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著作成果
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科研项目 More>>
氯自由基引发有机胺类污染物在气相及大气水表面的转化, 国家自然科学基金项目, 2016/08/17, 进行
ZnO/HZSM5催化剂物性—反应性的构效关系研究, 省、市、自治区科技项目, 2016/08/10, 进行
胺溶液吸收CO2的机制与预测模型, 省、市、自治区科技项目, 2012/01/01, 进行
胺类化合物捕捉CO2反应机制和影响因素的理论研究, 国家自然科学基金项目, 2012/09/25, 完成
大连市环境保护局近岸海域水环境激素及抗生素调查评价与防治对策研究, 企事业单位委托科技项目, 2017/12/05-2018/12/05, 完成
大连金普新区42号工业区大气污染调查分析, 企事业单位委托科技项目, 2017/09/04-2018/08/31, 进行
基本信息Personal Information
教授博士生导师
硕士生导师
主要任职：无
性别：男
毕业院校：吉林大学
学位：博士
在职信息：在职
所在单位：环境学院
学科：环境科学 环境工程
办公地点：环境楼417
联系方式：**
电子邮箱：
扫描关注
同专业博导同专业硕导个人学术主页
研究领域
当前位置: 中文主页 >> 科学研究 >> 研究领域一、研究方向：
1. 大气颗粒物的形成机制及大气污染物转化机制与动力学
2. 胺类CO2捕捉材料的结构、反应性及优化设计的计算研究
3. 污染生态化学与计算毒理学
二、简历：
2017.12-至今 大连理工大学环境学院 教授
2012.02-2017.11 大连理工大学环境学院 副教授
2016.08-2017.08 芬兰赫尔辛基大学物理系 访问学者
2010.08-2012-02 美国加州大学欧文分校化学系 博士后研究
2008.08-2010.07 美国匹兹堡大学石油和化学工程系博士后研究
2003.09-2008.07 吉林大学理论化学研究所 物理化学专业，博士
三、科研项目：
1. 国家自然科学基金“氯自由基引发有机胺类污染物在气相及大气水表面的转化”，项目负责人， 2017.01-2020.12，68万
2. 国际(地区)合作与交流项目“化学品环境行为与毒理效应的虚拟筛选与测试技术”，项目骨干，2017.01-2021.12，300万
3. 大连市高层次人才创新支持计划“ZnO/HZSM5催化剂物性—反应性的构效关系研究”，项目负责人， 2016.01-2017.12，10万
4. 大连理工大学重大项目培育科研专题“化学品风险预测与环境管理支撑技术”，项目负责人，2015.01-2016.12，30万
5. 国家自然科学基金（面上，**）“羟基自由基引发多溴联苯醚替代品的大气转化机制及动力学”，项目负责人，2015.01-2016.12，50万
6． 国家自然科学基金（青年，**）“胺类化合物捕捉CO2反应机制和影响因素的理论研究”，项目负责人，2013.01-2015.12，24万
7． 国家863课题“化学品种类快速甄别及毒性模型测试技术”(2012AA06A301)。项目骨干，2012.01-2014.12，737万
8． 大连理工大学引进人才启动基金“影响胺类化合物吸收CO2因素及机制的理论研究”，项目负责人，2012.01-2013.12，12万
四、社会兼职与荣誉
美国化学会 J.Phys.Chem A 审稿人
Phys.Chem.Chem.Phys. 审稿人
Environmental Science & Technology(EST) 审稿人
美国化学会会员
美国化工协会会员
中国化学会会员
荣获2014年大连市青年科技之星
荣获2014年大连理工大学教学质量优良奖
荣获2015年大连理工大学教学质量优良奖
2017年大连理工大学优秀硕士学位论文指导教师
2017年辽宁省优秀硕士学位论文指导教师
五、代表性论文
1. Hong-Bin Xie*, Jonas Elm, Roope Halonen, Nanna Myllys, Theo Kurte?n, Markku Kulmala, and Hanna Vehkama?ki. Atmospheric Fate of Monoethanolamine: Enhancing New Particle Formation of Sulfuric Acid as an Important Removal Process, Environ. Sci. Technol., 51, 8422-8431, 2017.
2. Hong-Bin Xie, Fangfang Ma, Yuanfang Wang, Ning He, Qi Yu, and Jingwen Chen*, Quantum Chemical Study on ·Cl-Initiated Atmospheric Degradation of Monoethanolamine, Environ. Sci. Technol., 49, 13246?13255, 2015.
3. Hong-Bin Xie, Chao Li, Ning He, Cheng Wang, Shaowen Zhang, and Jingwen Chen*, Atmospheric Chemical Reactions of Monoethanolamine Initiated by OH Radical: Mechanistic and Kinetic Study, Environ. Sci. Technol., 48, 1700-1706, 2014.
4. Zihao Fu, Ning He, Putian Zhou, Jiaxu Liu, Hong-Bin Xie*, Qi Yu, Fangfang Ma, Zhiqiang Fu, Zhongyu Wang, and Jingwen Chen. Adsorption of Nitrobenzene on the Surface of Ice: A Grand Canonical Monte Carlo Simulation Study, J. Phys. Chem. C, 121, 15746-15755, 2017.
5. Hong-Bin Xie, Fangfang Ma, Qi Yu, Ning He, and Jingwen Chen*. Computational Study of the Reactions of Chlorine Radicals with Atmospheric Organic Compounds Featuring NHx?π-Bond (x = 1, 2) Structures, J. Phys. Chem. A, 121, 1657?1665, 2017.
6. Qi Yu, Hong-Bin Xie*, Jingwen Chen, Atmospheric chemical reactions of alternatives of polybrominated diphenyl ethers initiated by ·OH: A case study on triphenyl phosphate, Sci. Total Environ., 571, 1105-1114, 2016.
7. Hong-Bin Xie, Pan Wang, Ning He, Xianhai Yang, Jingwen Chen*,Toward rational design of amines for CO2 capture: Substituent effect on kinetic process for the reaction of monoethanolamine with CO2, J. Environ. Sci., 37, 75-82, 2015.
8.Hong-Bin Xie, Xiaoxuan Wei, Pan Wang, Ning He, and Jingwen Chen*, CO2 Absorption in an Alcoholic Solution of Heavily Hindered Alkanolamine: Reaction Mechanism of 2?(tert-Butylamino)ethanol with CO2 Revisited, J. Phys. Chem. A, 119, 6346?6353, 2015.
9. Hong-Bin Xie, Ning He, Zhiquan Song, Jingwen Chen* and Xuehua Li, Theoretical Investigation on the Different Reaction Mechanisms of Aqueous 2-Amino-2-methyl-1-propanol and Monoethanolamine with CO2, Ind. Eng. Chem. Res., 53, 3363-3372, 2014.
10. Hong-Bin Xie* and R. Benny Gerber*, Interaction and Reaction of Hydroxyl Ion with β-D-Galactose and its Hydrated Complex: An Ab Initio Molecular Dynamics Study, Phys. Chem. Chem. Phys., 14, 12086-12089, 2012.
11. Hong-Bin Xie*, Lin Jin, Svemir Rudic?, John P. Simons, and R. Benny Gerber*, Computational Studies of Protonated β-D-Galactose and Its Hydrated Complex: Structures, Interactions, Proton Transfer Dynamics, and Spectroscopy, J. Phys. Chem. B, 116, 4851-4859, 2012.
12. Hong-bin Xie, Madeleine Pincu, Brina Brauer, R. Benny Gerber, Ilana Bar. Raman and Infrared Spectra of Cellobiose in the Solid State: What Can Be Learned from Ssingle-Molecule Calculations? Chem. Phys. Lett., 514, 284-290, 2011.
13. Hong-Bin Xie, J. Karl Johnson, Robert J. Perry, Sarah Genovese and Benjamin R. Wood, A Computational Study of the Heats of Reaction of Substituted Monoethanolamine with CO2, J. Phys. Chem. A, 115, 342-350, 2011.
14. Hong-Bin Xie, Yanzi Zhou, Yingkai Zhang and J. Karl Johnson, Reaction Mechanism of Monoethanolamine with CO2 in Aqueous Solution from Molecular Modeling, J. Phys. Chem. A, 114, 11844-11852, 2010.
15. Hong-bin Xie, Chang-bin Shao and Yi-hong Ding, Radical-molecule reaction C3H+H2O on amorphous water ice: A promising route for interstellar propynal. Astrophys. J., 670, 449-456, 2007.
16. Hong-bin Xie, and Yi-hong Ding, Does P-Ylidic radical feature the Ylidic or radical character towards formaldehyde? J. Theo. Comput. Chem., 6, 531-540, 2007.
17. Hong-bin Xie, and Yi-hong Ding, CAl4X (X=Si,Ge): Molecules with Simultaneous Planar Tetracoordinate Carbon, Aluminum and Silicon/Germanium, J. Chem. Phys., 126, 184302-184302-7, 2007.
18. Hong-bin Xie, Guo-sheng Shi, Yi-hong Ding and Chia-chung Sun, Chemical behavior of poly-cyanoacetylene radicals on gaseous and ice water: A computational perspective, Astrophys. J., 662, 758-770, 2007.
19. Hong-bin Xie, Jian Wang, Shao-wen Zhang, Yi-hong Ding and Chia-chung Sun, An ignored but most favorable channel for NCO+C2H2 reaction, J. Chem. Phys., 125, 124317-124317-10. 2006.
20. Hong-bin Xie, Yi-hong Ding, and Chia-chung Sun, Ylidic radical reactivity towards ethylene and acetylene, THEOCHEM, 776, 105-112, 2006.
21. Hong-bin Xie, Yi-hong Ding, Chia-chung Sun, Reaction of Ketenyl Radical with Acetylene: A promising Route for Cyclopropenyl radical, J. Phys. Chem. A, 110, 7262-7267, 2006.
22. Hong-bin Xie, Yi-hong Ding, and Chia-chung Sun, Reaction Mechanism of Oxygen Atoms With Cyanoacetylene In the Gas Phase and on the Water Ice, Astrophys. J., 643, 573-581, 2006.
23. Hong-bin Xie, Yi-hong Ding, Chia-chung Sun, Radical Reaction C3H+NO: A Mechanistic Study, J. Comput. Chem., 27, 641-660, 2006.
24. Hong-bin Xie, Yi-hong Ding, and Chia-chung Sun, Ylidic Radical-Molecule Reactions, J. Comput. Chem., 27, 545-551, 2006.
25. Hong-bin Xie, Yi-Hong Ding, and Chia-chung Sun, Radical-Molecule Reactions HCO/HOC+C2H4: A Mechanistic Study, J. Theo. Comput. Chem., 4, 1029-1037, 2005.
26. Hong-bin Xie, Yi-Hong Ding, and Chia-chung Sun, Theoretical Study on the Reaction Mechanism of Vinyl Radical with Formaldehyde, J. Phys. Chem. A, 109, 8419-8423, 2005.
27. Haiqin Zhang, Hong-Bin Xie, Jingwen Chen,* and Shushen Zhang, Prediction of Hydrolysis Pathways and Kinetics for Antibiotics under Environmental pH Conditions: A Quantum Chemical Study on Cephradine, Environ. Sci. Technol., 49, 1552?1558, 2015.
28. Chao Li, Hong-Bin Xie, Jingwen Chen,* Xianhai Yang, Yifei Zhang, and Xianliang Qiao, Predicting Gaseous Reaction Rates of Short Chain Chlorinated Paraffins with ×OH: Overcoming the Difficulty in Experimental Determination, Environ. Sci. Technol., 48, 13808?13816, 2014.
29. Xianhai Yang, Hong-Bin Xie, Jingwen Chen,* and Xuehua Li, Anionic Phenolic Compounds Bind Stronger with Transthyretin than Their Neutral Forms: Nonnegligible Mechanisms in Virtual Screening of Endocrine Disrupting Chemicals, Chem. Res. Toxicol., 26, 1340-1347, 2013.
30. Qian Sun, Hong-Bin Xie, Jingwen Chen*, Xuehua Li, Zhuang Wang, Lianxi Sheng*, Molecular dynamics simulations on the interactions of low molecular weight natural organic acids with C60, Chemosphere, 92, 429-34, 2013.
31. Svemir Rudic´, Hong-bin Xie, R. Benny Gerber, and John P. Simons, Protonated sugars: Vibrational spectroscopy and conformational structure of protonated O-methyl a-D-galactopyranoside, Mol. Phys., 110, 1609-1615, 2012.
32. Robert J. Perry, Teresa A. Grocela-Rocha, Michael J. O’Brien, Sarah Genovese, Benjamin R. Wood, Larry N. Lewis, Hubert Lam, Grigorii Soloveichik, Malgorzata Rubinsztajn, Sergei Kniajanski, Sam Draper, Robert M. Enick, J. Karl Johnson, Hong-bin Xie, and Deepak Tapriyal, Aminosilicone Solvents for CO2 Capture, ChemSusChem, 3, 919-930, 2010.
33. Ning He, Hong-bin Xie and Yi-hong Ding, A, Theoretical Study on the Adsorption of an All-metal Aromatic Molecule Na2Al4 on MCM-22 Zeolite, Micopor. Mesopor. Mat., 130, 67-75, 2010.
34. Matthew B. Miller, De-Li Chen, Hong-Bin Xie, J. Karl Johnson, and Robert M. Enick, Solubility of CO2 in CO2-philic Oligomers: COSMOtherm Predictions and Experimental Results, Fluid Phase Equilibria, 287, 26-32, 2009.
35. Li-juan Fu, Hong-bin Xie and Yi-hong Ding, Structures and Energetics of AlnHn2? (5 ≤ n ≤ 12) and AlnHn+2 (4 ≤ n ≤ 12): Are Alanes the Borane Analogues? Inorg. Chem., 48, 5370-5375, 2009.
36. Jing-lin Pang, Hong-bin Xie, Shao-Wen Zhang and Yi-hong Ding, Gaseous Reaction Mechanism between Two H2CN Radicals, Phys. Chem. Chem. Phys., 11, 4326-4334, 2009.
37. Ning He, Hong-bin Xie and Yi-hong Ding, A Theoretical Rationalization Why Cu-IM5 Is More Stable and Sctive Than Cu-ZSM5 in NO Reduction, Micopor. Mesopor. Mat., 121, 95-102, 2009.
38. Jing-Lin Pang, Hong-Bin Xie, Yi-Hong Ding, and Ao-Qing Tang, Theoretical Study on Reaction Mechanism of Isocyanate Radical NCO with Ethene, Int. J. Quan. Chem., 109, 801-810, 2009.
39. Ning He, Hong-bin Xie and Yi-hong Ding, One-electron Metal-metal Bond Stabilized in Dinuclear Metallocenes: Theoretical Prediction of DBe-LiD’ (D,D’= C5H5 or C5Me5), J. Phys. Chem. A, 112, 12463-12468, 2008.
40. Jing-Lin Pang, Hong-Bin Xie, Yi-Hong Ding, and Ao-Qing Tang, Theoretical study on Reaction Mechanism of Fulminic acid HCNO with CN radical, J. Phys. Chem. A, 112, 5251-5257, 2008.
41. Ning He, Hong-bin Xie and Yi-hong Ding, Structures and Stability of lithium monosilicide clusters SiLin (n=4-16): What is the maximum number, Magic Number and Core Number for Lithium Coordination to Silicon, J. Comput. Chem., 29, 1850-1858, 2008.
42. Ning He, Hong-bin Xie and Yi-hong Ding, Computational Study on IM-5 Zeolite: What Is its Preferential Location of Al and Proton Siting? Micopor. Mesopor. Mat., 111, 551-559, 2008.
43. Qiang Wang, Yi-hong Ding, Hong-bin Xie and Chia-chung Sun, Theoretical Study on Structures and Stabilities of [H,Ge,C,N], J. Comput. Chem., 27, 505-514, 2006.
44. Ning He, Hong-bin Xie and Yi-hong Ding, Can Donor-acceptor Bonded Dinuclear Metallocenes Exist? A Computational Study on the Stability of CpM’-MCp (M’=B, Al, Ga, In, Tl; M=Li, Na, K) and its Isomers, Organometallics, 26, 6839-6843, 2007.
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论文成果
当前位置: 中文主页 >> 科学研究 >> 论文成果[1]Guo, Xirui,Ma, Fangfang,Liu, Cong,Niu, Junfeng,He, Ning,Chen, Jingwen,Xie, Hong-Bin.Atmospheric oxidation mechanism and kinetics of isoprene initiated by chlorine radicals: A computational study[J],SCIENCE OF THE TOTAL ENVIRONMENT,2020,712:136330
[2]Ge, Pu,Luo, Gen,Huang, Wei,Xie, Hongbin,Chen, Jingwen,Luo, Yi.Theoretical study of the hydration effects on alkylamine and alkanolamine clusters and the atmospheric implication[J],CHEMOSPHERE,2020,243:125323
[3]Fu, Zihao,He, Ning,Zhou, Putian,Xie, Hong-Bin,Fu, Zhiqiang,Liu, Cong,Chen, Jingwen.Grand canonical Monte Carlo simulation on adsorption of aniline on the ice surface[J],JOURNAL OF MOLECULAR LIQUIDS,2019,290
[4]Ge, Pu,Luo, Gen,Luo, Yi,Huang, Wei,Xie, Hongbin,Chen, Jingwen.A molecular-scale study on the hydration of sulfuric acid-amide complexes and the atmospheric implication[J],CHEMOSPHERE,2018,213:453-462
[5]Ge, Pu,Luo, Gen,Luo, Yi,Huang, Wei,Xie, Hongbin,Chen, Jingwen,Qu, Jingping.Molecular understanding of the interaction of amino acids with sulfuric acid in the presence of water and the atmospheric implication[J],CHEMOSPHERE,2018,210:215-223
[6]Ma, Fangfang,Chen, Jingwen,Ding, Zhezheng,Elm, Jonas,Xie, Hong -Bin,Yu, Qi,Liu, Cong,Lo, Chao,Fu, Zhiqiang,Zhang, Lili.Atmospheric Oxidation of Piperazine Initiated by center dot Cl: Unexpected High Nitrosamine Yield[J],ENVIRONMENTAL SCIENCE & TECHNOLOGY,2018,52(17):9801-9809
[7]Ma, Fangfang,Xie, Hong-bin,Chen, Jingwen.Toward comprehensively evaluating the daytime potential of piperazine to form carcinogenic nitrosamines: Atmospheric oxidation of piperazine by atomic chlorine[J],ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY,2018,256
[8]Xie, Hong-bin,Chen, Jingwen.Computational study on atmospheric transformation of monoethanolamine[J],ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY,2018,256
[9]Li, Chao,Zheng, Shanshan,Chen, Jingwen,Xie, Hong-Bin,Zhang, Ya-Nan,Zhao, Yuanhui,Du, Zheng.Kinetics and mechanism of center dot OH-initiated atmospheric oxidation of organophosphorus plasticizers: A computational study on tri-p-cresyl phosphate[J],CHEMOSPHERE,2018,201:557-563
[10]Ma, Fangfang,Xie, Hong-Bin,Chen, Jingwen.Benchmarking of DFT functionals for the kinetics and mechanisms of atmospheric addition reactions of OH radicals with phenyl and substituted phenyl-based organic pollutants[J],INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2018,118(10)
[11]马芳芳,陈景文,丁喆正,Jonas Elm,谢宏彬,于琪,刘聪,李超,傅志强,张丽丽.Atmospheric oxidation of piperazine initiated by ？Cl: Unexpected high nitrosamine yield[J],Environmental Science & Technology,2018,52(17):9801-9809
[12]唐伟豪,陈景文,王中钰,谢宏彬,洪汇孝.Deep learning for predicting toxicity of chemicals: A mini review[J],Journal of Environmental Science and Health, Part C,2018
[13]Yu, Qi,Wang, Pan,Ma, Fangfang,Xie, Hong-Bin,He, Ning,Chen, Jingwen.Computational investigation of the nitrosation mechanism of piperazine in CO2 capture[J],CHEMOSPHERE,2017,186:341-349
[14]Yang, Xianhai,Lyakurwa, Felichesmi,Xie, Hongbin,Chen, Jingwen,Li, Xuehua,Qiao, Xianliang,Cai, Xiyun.Different binding mechanisms of neutral and anionic poly-/perfluorinated chemicals to human transthyretin revealed by In silico models[J],CHEMOSPHERE,2017,182:574-583
[15]蔡霖,席普宇,谢晴,李雪花,乔显亮,谢宏彬,陈景文,蔡喜运.QuEChERS方法联合HPLC-MS/MS和GC-MS测定土壤中110种农药残留[J],农业环境科学学报,2017,36(8):1680-1688
[16]Xie, Hong-Bin,Elm, Jonas,Halonen, Roope,Myllys, Nanna,Kurten, Theo,Kulmala, Markku,Vehkamaki, Hanna.Atmospheric Fate of Monoethanolamine: Enhancing New Particle Formation of Sulfuric Acid as an Important Removal Process[J],ENVIRONMENTAL SCIENCE & TECHNOLOGY,2017,51(15):8422-8431
[17]Fu, Zihao,Chen, Jingwen,He, Ning,Zhou, Putian,Liu, Jiaxu,Xie, Hong-Bin,Yu, Qi,Ma, Fangfang,Fu, Zhiqiang,Wang, Zhongyu.Adsorption of Nitrobenzene on the Surface of Ice: A Grand Canonical Monte Carlo Simulation Study[J],JOURNAL OF PHYSICAL CHEMISTRY C,2017,121(29):15746-15755
[18]Li, Chao,Chen, Jingwen,Xie, Hong-Bin,Zhao, Yuanhui,Xia, Deming,Xu, Tong,Li, Xuehua,Qiao, Xianliang.Effects of Atmospheric Water on center dot OH-initiated Oxidation of Organophosphate Flame Retardants: A DFT Investigation on TCPP[J],ENVIRONMENTAL SCIENCE & TECHNOLOGY,2017,51(9):5043-5051
[19]Yu, Hang,Chen, Jingwen,Xie, Hongbin,Ge, Pu,Kong, Qingwei,Luo, Yi.Ferrate(VI) initiated oxidative degradation mechanisms clarified by DFT calculations: a case for sulfamethoxazole[J],ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS,2017,19(3):370-378
[20]Yu, Hang,Ge, Pu,Chen, Jingwen,Xie, Hongbin,Luo, Yi.The degradation mechanism of sulfamethoxazole under ozonation: a DFT study[J],ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS,2017,19(3):379-387
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学位：博士
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当前位置: 中文主页 >> 科学研究 >> 科研项目氯自由基引发有机胺类污染物在气相及大气水表面的转化, 国家自然科学基金, 2016/08/17, 进行
ZnO/HZSM5催化剂物性—反应性的构效关系研究, 大连市青年科技之星项目, 2016/08/10, 进行
胺溶液吸收CO2的机制与预测模型, 辽宁省教育厅科学研究一般项目, 2012/01/01, 进行
胺类化合物捕捉CO2反应机制和影响因素的理论研究, 国家自然科学基金, 2012/09/25, 完成
大连市环境保护局近岸海域水环境激素及抗生素调查评价与防治对策研究, 2017/12/05-2018/12/05, 完成
大连金普新区42号工业区大气污染调查分析, 2017/09/04-2018/08/31, 进行
乌鲁木齐市环保局土地污染调查方案, 2017/07/10-2017/12/10, 完成
新一代（先进）半导体前驱材料精制催化剂的研制, 2017/06/17-2022/06/20, 进行
碳四烯烃和碳四烷烃芳构化催化剂开发, 2017/06/01-2019/06/01, 进行
羟基自由基引发多溴联苯醚替代品的大气转化机制及动力学, 国家自然科学基金, 2014/09/30-2019/03/25, 进行
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