Current Specialty Area

Theoretical design for CO₂ capture materials

Predictive toxicology in chemicals management

Atmospheric chemistry reaction mechanism and kinetics of pollutants

Work and Education Experience

2012.02~present, Associate Professor, School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China

2010.08-2012.02, Post-doctoral researcher with R. Benny Gerber, Department of Chemistry, University of California at Irvine.

2008.09-2010.08, Post-doctoral researcher with J. Karl. Johnson, Department of Chemical Engineering, University of Pittsburgh.

2003.09- 2008.07, PH.D, Institute of theoretical Chemistry, Jilin University, China.

Skills

Computational software: such as Gaussian, Turbomole, Material Studio RRKM(Multiwell package), Gaussian View, Molden, ChemOffice, ChemDraw and Origin, etc.

Familiar with the UNIX operating system and FORTRAN programming language

Knowledge of computational chemistry, physical chemistry

Ten Representative Publications

1.      Hong-Bin Xie*, Jonas Elm, Roope Halonen, Nanna Myllys, Theo Kurtén, Markku Kulmala, and Hanna Vehkamäki. 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 NH_x−π-Bond (x = 1, 2) Structures, J. Phys. Chem. A, 121, 1657−1665, 2017.

6.      Fangfang Ma, Hong-Bin Xie* Jingwen Chen. Benchmarking of DFT functionals for the kinetics and mechanisms of atmospheric addition reactions of OH radicals with phenyl and substituted phenyl-based organic pollutants, International Journal of Quantum Chemistry. 2017

7.      Qi Yu, Pan Wang, Fangfang Ma, Hong-Bin Xie*, Ning He, Jingwen Chen. Computational investigation of the nitrosation mechanism of piperazine in CO₂ capture. Chemosphere, 186, 341-349. 2017

8.      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.

9.      Qi Yu, Hong-Bin Xie*, Tianchi Li, Fangfang Ma, Zihao Fu, Zhongyu Wang, Chao Li, Zhiqiang Fu, Deming Xia and Jingwen Chen, Atmospheric chemical reaction mechanism and kinetics of 1,2-bis(2,4,6-tribromophenoxy)ethane initiated by OH radical: a computational study, RSC Adv., 7(16), 9484–9494, 2017.

10.   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.

11.   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.

12.   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.

13.   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.

14.   Hong-Bin Xie*, Lin Jin, Svemir Rudić, 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.

15.   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.

16.   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.

17.   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.

18.   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.

19.   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.

20.   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.

21.   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.

22.   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.

23.   Hong-bin Xie, Yi-hong Ding, and Chia-chung Sun, Ylidic radical reactivity towards ethylene and acetylene, THEOCHEM, 776, 105-112, 2006.

24.   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.

25.   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.

26.   Hong-bin Xie, Yi-hong Ding, Chia-chung Sun, Radical Reaction C₃H+NO: A Mechanistic Study, J. Comput. Chem., 27, 641-660, 2006.

27.   Hong-bin Xie, Yi-hong Ding, and Chia-chung Sun, Ylidic Radical-Molecule Reactions, J. Comput. Chem., 27, 545-551, 2006.

28.   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.

29.   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.

30.   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.

31.   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.

32.   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.

33.   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.

34.   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.

35.   Robert J. Perry,* Sarah E. Genovese, Rachel L. Farnum, Irina Spiry, Thomas M. Perry, Michael J. O’Brien, Hong-bin Xie, De-Li Chen, Robert M. Enick, J. Karl Johnson, and Saeed S. Alshahrani, A combined experimental and computational study on selected physical properties of aminosilicones. Industrial & Engineering Chemistry Research, 53, 1334-1341. 2014.

36.   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.

37.   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.

38.   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.

39.   Li-juan Fu, Hong-bin Xie and Yi-hong Ding, Structures and Energetics of Al_nH_n²⁻ (5 ≤ n ≤ 12) and Al_nH_n+2 (4 ≤ n ≤ 12): Are Alanes the Borane Analogues? Inorg. Chem., 48, 5370-5375, 2009.

40.   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.

41.   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.

42.   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.

43.   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.

44.   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.

45.   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.

46.   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.

47.   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.

48.   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.