2024年发表论文

[1] Cheng Y., Ding C., Zhang T. L.*,Wang R., Mu R. X., Li Z. Y., Li R. R., Shi Q., Zhu C. Q.*,  Barrierless reactions of C2 Criegee intermediates with H₂SO₄ and their implication to oligomers and new particle formation. J. Environ. Sci., 2025, 149, 574-584., https://www.sciencedirect.com/science/article/abs/pii/S1001074223005715

[2] Wang R., Cheng Y., Chen S. S.., Li R., R., Hu Y., Guo X. K., Zhang T. L.*, Song F. M., Li H.*, Reaction of SO3 with H₂SO₄  and its implications for aerosol particle formation in the gas phase and at the air-water interface. Atmos. Chem. Phys., 2024, 24, 4029-4046. https://acp.copernicus.org/articles/24/4029/2024/

[3] Ding C., Wen M. J., Zhang T. L.*, Li Z. Y., Li R. R., Y., Wang R.*, Ou T., Song F. M., Zhang Q., Molecular Mechanisms and Atmospheric Implications of the Simplest Criegee Intermediate and Hydrochloric Acid Chemistry in the Gas Phase and at the Aqueous Interfaces.Atmos. Environ., 2024, 330, 120558.  https://doi.org/10.1016/j.atmosenv.2024.120558

2023年发表论文

[1] Ding C., Cheng Y., Wang H., Yang J. H., Li Z. Y., Makroni L.*, Wang R., Zhang T. L.*, Determination of the influence of water on the SO₃ + CH₃OH reaction in the gas phase and at the air-water interface. Phys. Chem. Chem. Phys., 2023, 25, 15693. hot paper,  https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp01245j

[2] Cheng Y., Ding C., Wang H., Zhang T. L.*, Wang R., B. Muthiah, Xu H. T., Jiang M., Significant influence of water molecule on the SO₃ + HCl reaction in the gas phase and at the air-water interface. Phys. Chem. Chem. Phys., 2023, 25, 28885-28894. https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp03172a/

[3] Hu Y., Chen S. S., Ye S. S., Wei S. Q., Chu B. W., Wang R.*, Li H., Zhang T. L., The role of trifluoroacetic acid in new particle formation from methanesulfonic acid-methylamine. Atmos. Environ., 2023, 311, 120001. https://www.sciencedirect.com/science/article/abs/pii/S1352231023004272

[4] Zhang Y. Q., Wang Z. H., Wang H., Cheng Y., Zhang T. L.*, Ou T., Atmospheric chemistry of NH₂SO₃H in polluted areas: An unexpected isomerization of NH₂SO₃H in acid-polluted regions, J. Phys. Chem. A 2023, 127(42), 8935-8942.  https://pubs.acs.org/doi/10.1021/acs.jpca.3c04982 

[5] Mu R. X., Zhou W. X., Hong Z. Z., Wang R., Liu Q., Zhang Q., Jiang M., Muthiah B., Zhang T. L.*, A possible atmospheric source of HNO₃: the ammonolysis reaction of t-N₂O₄ in the presence of water monomer, water dimer, and sulfuric acid. Environ. Sci.: Atmos., 2023, https://doi.org/10.1039/D3EA00095H

2022年发表论文

[1]  Zhang T. L.,* Zhang Y. Q., Tian S. Y., Zhou M., Liu D., Lin L., Zhang Q., Wang R., B. Muthiah, Possible atmospheric source of NH₂SO₃H: the hydrolysis of HNSO₂ in the presence of neutral, basic and acidic catalysts., Phys. Chem. Chem. Phys., 2022, 24, 4966. https://pubs.rsc.org/en/content/articlelanding/2022/cp/d1cp04437k#!

[2] Wen M. J., Li R. R., ZhangT. L.,* Ding C., Hu Y., Mu R. X., Liang M., Ou T., Long B.*, A potential source of tropospheric secondary organic aerosol precursors: The hydrolysis of N₂O₅ in water dimer and small clusters of sulfuric acid, Atmos. Environ., 2022, 287, 119245. https://www.sciencedirect.com/science/article/abs/pii/S1352231022003107

[3] Zhang Y. Q., Cheng Y., ZhangT. L.,*, Wang R., Ji J. W., Xia Y., Makroni L., Wang Z. Q., Muthiah B., A computational study of the HO₂ + SO₃ → HOSO₂ + ³O₂ reaction catalyzed by water monomer, water dimer and small clusters of sulfuric acid: kinetics and atmospheric implications, Phys. Chem. Chem. Phys., 2022, 24, 18205-18216. https://pubs.rsc.org/en/content/articlehtml/2022/cp/d1cp03318b

[4] ZhangT. L.,* Wen M. J., Ding C., Zhang Y. Q., Ma X. H.* Wang Z. Q., Makroni L., Liu J. H., Wang R., Multiple evaluations of atmospheric behavior between Criegee intermediates and HCHO: Gas-phase and air-water interface reaction, J. Environ. Sci., 2023, 127, 308-319. https://www.sciencedirect.com/science/article/abs/pii/S1001074222003011

[5] Gao J. M., Wang R., Zhang T. L., Liu F. Y., Wang W. L.*, Effect of methyl hydrogen sulfate on the formation of sulfuric acid-ammonia clusters: A theoretical study, J. Chin. Chem. Soc., 2022, DOI: 10.1002/jccs.202200148 https://onlinelibrary. wiley.com/doi/full/10.1002/jccs.202200148  

[6] Zhang Y. Q. , Huang L. J., Ye T., Ding C. , Xu Y., Dang L. L. , Zhang T. L.*, Xu H. T., Zhou K. , Influence of H₂SO₄···H₂O and (H₂SO₄)₂ on the Hydrolysis of Formaldehyde: A Potential Source of Methanediol in the Troposphere, ACS Earth and Space Chemistry, 2022, DOI: 10.1021/acsearthspacechem.2c00088, https://pubs.acs.org/doi/ 10.1021/acsearthspace chem.2c00088     

 [7] Cheng Y., Wang R., Chen Y. J., Tian S. Y., Gao N. ,Zhang Z. Y. , Zhang T. L.*, Hydrolysis of SO₃ in Small Clusters of Sulfuric Acid: Mechanistic and Kinetic Study, ACS Earth and Space Chemistry, 2022, DOI: 10.1021/acsearthspace chem.2c00290.  https://pubs.acs.org/doi/10.1021/acsearthspacechem.2c00290  

2021年发表论文

[1] Wang R., Wen M. J., Liu S., Lu Y. S., Makroni L., Zhang T. L.,* Wang Z. Y., Wang Z. Q., The favorable routes for the hydrolysis of CH₂OO with (H₂O)_n (n = 1–4) investigated by global minimum searching combined with quantum chemical methods, Phys. Chem. Chem. Phys., 2021, 23, 12749-12760.  https://pubs.rsc.org/en/content/articlelanding/ 2021/cp/d0cp00028k#!divAbstract

[2]  Wang R., Wen M. J., Chen X., Mu R. X., Zeng Z. P., Chai G., Makroni L., Wang Z. Y., Zhang T. L.,* Atmospheric Chemistry of CH₂OO: The Hydrolysis of CH₂OO in Small Clusters of Sulfuric Acid, J. Phys. Chem. A, 2021, 125 , 12 , 2642-2652 . https://doi.org/10.1021/acs.jpca.1c02006  

[3] Lu Y. S., Zhang T. L.,* Makroni L., Wang W. N., Liu F. Y., Wang W. L.^*, The catalytic effects of H₂O, basic and acidic catalysts on the gas‐phase hydrolysis mechanism of carbonyl fluoride (CF₂O), Int. J. Quantum Chem., 2021, 121(13): e26657. https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26657   

2020年发表论文

[1] Zhang T. L.,* Wen M. J., Cao X. R., Zhang Y. Q., Zeng Z. P., Guo X. M., Zhao C. B., Lily M.; Wang R.*, The hydrolysis of NO₂ dimer in small clusters of sulfuric acid: A potential source of nitrous acid in troposphere, Atmos. Environ., 2020, 243, 117876. ht_tps://doi.org/10.1016/j.atmosenv.2020.117876      

[2] Wang R., Wen M. J., Chen X., ZhangY. Q, Geng X. M., Su Y. S., Liang M., Shao X. Z.*, Wang W.*, Can (H₂O)_n (n = 1–2) as effective catalysts in the CH₂OO + H₂S reaction under tropospheric conditions? Mol. Phys., 2020, 118 (18): e1753840. https://www.tandfonline.com/doi/full/10.1080/00268976.2020.1753840      

[3] Zhang T. L.,* Wen M. J, ZhangY. Q., Chen X., Qiao Z. Y., Su Y. S., Lily M.*, Wang Z. Y. Sulfuric acid catalyzed HCl + HO → Cl + H₂O reaction in troposphere: A quantum chemical investigation, Comput. Theor. Chem., 2020, 1087, 112936. https://doi.org/10.1016/j.comptc.2020.112936        

[4] Wen M. J., Cao X. R., ZhangY. Q., Liang M., Zhang T. L.,* Muthiah B., Zhou K., Roy S. K.,* Lily M.* Effect of ammonia, ammonia‐water, and sulfuric acid on the HO₂ + HO₂ → H₂O₂ + ³O₂ reaction in troposphere: Competition between stepwise and one‐step mechanisms, Int. J. Quantum Chem., 2020, https://doi.org/10.1002/qua.26389      

[5] Zhang T. L.,* Wen M. J, Zeng Z. P., Lu Y. S., Wang Y.,Wang W., Shao X. Z.,* Wang Z. Y., Lily M.* Effect of NH3 and HCOOH on the H₂O₂ + HO → HO₂ + H₂O reaction in the troposphere: competition between the one-step and stepwise mechanisms, RSC Adv., 2020, 15 (10), 9093-9102. https://doi.org/10.1039/D0RA00024H      

[6] Zhang T. L.,* Zhai K. Y., ZhangY. Q., Geng L., Geng Z. R., Zhou M., Lu Y. S., Shao X. Z.*, Lily M. Effect of Water and Ammonia on the HO + NH₃ → NH₂ + H₂O Reaction in Troposphere: Competition between Single and Double Hydrogen Atom Transfer Pathways, Comput. Theor. Chem., 2020, 1176: 112747. https://doi.org/10.1016/j.comptc.2020.112747      

[7] Zhang T. L.,* Bi X. J., Wen M. J.,  Liu S., Chai G., Zeng Z. P., Wang R., Wang W. L.*, Long B*. The HO₄H → O₃ + H₂O reaction catalysed by acidic, neutral and basic catalysts in the troposphere, Mol. Phys., 2020, 118(12), e1673912.  https://doi.org/10.1080/00268976.2019.1673912     

2019年发表论文

[1]  Zhang T. L.,* Lan X. G., Qiao Z. Y., Wang R., Yu X. H., Xu Q., Wang Z. Y., Jin L. X. Wang Z. Q. Atmospheric chemistry of the self-reaction of HO₂ radicals: stepwise Mechanism versus one-step process in the presence of (H₂O)n (n = 1-3), Phys. Chem. Chem. Phys., 2019, 21, 24042-24053. https://doi.org/10.1039/C9CP03530C      

[2] Zhang T. L.,* Zhang Y. Q., Wen M. J., Tang Z., Long B*., Yu X. H., Zhao C. B., Wang W. L.*, Long B*. Effect of water, ammonia, and formic acid on the HO₂ + Cl reaction under atmospheric condition: competition between a stepwise route and one elementary step, RSC Adv., 2019, 9, 21544-21556. https://doi.org/10.1039/C9RA03541A      

[3] Zhang T. L., * Lan X. G., Zhang Y. H., Wang R., Zhang Y. Q., Qiao Z. Y., Li N. Effect of (H₂O)n (n = 1–3) clusters on H₂O₂ + HO → HO₂ + H₂O reaction in tropospheric conditions: competition between one-step and stepwise routes. Mol. Phys., 2019, 117, 516-530. https://doi.org/10.1080/00268976.2018.1524939      

[4] Zhang T. L.*, Wen M. J., Ju Y., Kang J. X., Wang R. Theoretical studies on the mechanism and kinetic for CH₃CH₂O + HO₂ and CH₃CHOH + HO₂ reactions. J. Phys. Org. Chem., 2019, 32: e3895.https://doi.org/10.1002/poc.3895      

2018年发表论文

[1] Zhang T. L.,* Lan X. G., Qiao Z. Y., Wang R., Yu X. H., Xu Q., Wang Z. Y., Jin L. X. Wang Z. Q. Role of the (H₂O)_n (n = 1–3) cluster in the HO₂ + HO → ³O₂ + H₂O reaction: mechanistic and kinetic studies. Phys. Chem. Chem. Phys., 2018, 20, 8152-8165. https://doi.org/10.1039/C8CP00020D      

[2] Zhang T. L.*, Wang K., Qiao Z. Y., Zhang Y. Q., Geng L., Wang R., Wang Z. Y., Zhao C. B., Jin L. X. Catalytic effect of (H₂O)_n (n = 1-3) on the HO₂ + NH₂ → NH₃ + ³O₂ reaction under tropospheric conditions. RSC Adv., 2018, 8, 37105-37116. https://doi.org/10.1039/C8RA06549G      

[3] Zhang T. L.*, Lan X. G., Wang R., Soumendra R., Qiao Z. Y., Lu Y. S. The catalytic effects of H₂CO₃, CH₃COOH, HCOOH and H₂O on the addition reaction of CH₂OO + H₂O → CH₂(OH)OOH. Mol. Phys., 2018, 116 (14): 1783-1794. https://doi.org/10.1080/00268976.2018.1454612      

[4] Zhang T. L.*, Lan X. G., Wen M. J., Zhang Y. Q., Wang R., Wang Z. Y., Catalytic effect of water, water dimer, HCOOH and H₂SO₄ on the isomerisation of HON(O)NNO₂ to ON(OH)NNO₂: a mechanism study, Mol. Simulat., 2018, 44(18), 1544-1553. https://doi.org/10.1080/08927022.2018.1518578      

2017年发表论文

[1]  Wang R., Jia Z. L., An Y. M., Zhang T. L.*, Wang Z. Y.*, Roy S. K., Catalytic effect of water, water dimer, water trimer, HCOOH, H₂SO₄, CH₃CH₂COOH and HN(NO₂)₂ on the isomerisation of HN(NO₂)₂ to O₂NNN(O)OH: a mechanism study. Mol. Phys., 2017, 115(13): 1493-1501. https://doi.org/10.1080/ 00268976.2017.1301589

[2]  王睿, 李一粒, 凤旭凯, 宋亮, 张田雷*, 王竹青, 靳玲侠, 张强, 许琼, 王志银. n(H₂O)(n =1, 2)在HO₂ + NO → HNO₃反应中的催化机制研究. 高等学校化学学报, 2017, 38(3) : 429-441. http://win.wanfangdata.com.cn/Periodical/ gdxxhxxb201703014

[3] Wang R., Kang J. X., Zhang S., Shao X. Z., Jin L. X., Zhang T. L.*, Wang Z. Q.*,. Catalytic effect of (H₂O)_n ( n =1–2) on the hydrogen abstraction reaction of H₂O₂ + HS → H₂S + HO₂ under tropospheric conditions. Comput. Theor. Chem., 2017, 1110:25-34. https://doi.org/10.1016/j.comptc.2017.03.045      

[4] Wang R., Li Y. L., Feng X. K., Zhang K., Roy S. K., Dong T., Xu Q., Wang Z. Y.,Zhang T. L.*, Wang Z. Q.*, Computational study on the mechanism and kinetics for the reaction between HCHO and HO₂. Mol. Simulat., 2017, 43(12): 900-907. https://doi.org/10.1080/08927022.2017.1303686      

[5] Wang R., Lei L., Wang X. G., Lu Y.S., Song L., Ge H. G., Shao X. Z., Wang Z. Y., Zhang T. L.*, Wang W. L.Theoretical kinetic investigation of thermal decomposition of nitropropane, Struct. Chem., 2017, 28(3): 655–666. https://link.springer.com/article/ 10.1007/s11224-016-0834-6    

2016年发表论文

[1] Zhang T. L.*, Yang C., Feng X. K., Kang J. X., Song L., Lu Y. S., Wang Z. Y., Xu Q., Wang W. L., Wang Z. Q. The catalytic effect of water, water dimers and water trimers on H₂S + ³O₂ formation by the HO₂ + HS reaction under tropospheric conditions. Phys. Chem. Chem. Phys., 2016, 18(26): 17414. https://doi.org/10.1039/C6CP00654J      

[2] Zhang T. L.*, Zhang P., Jia Z. L.l, Zhang K., Miao X. Y., Wang Z. Q. Effect of a single water molecule on the formations of H₂O₂ + ClO from HO₂ + HOCl reaction under tropospheric conditions. Mol. Phys., 2016, 114(14): 2132-2143. https://doi.org/10.1080/00268976.2016.1187771      

[3] Zhang T. L.*,Yang C., Feng X. K., Wang Z. Q., Wang R., Liu Q. L., Zhang P., Wang W. L. Theoretical Study on the Atmospheric Reaction of HS with HO₂: Mechanism and Rate Constants of the Major Channel. Acta Physico-Chimica Sinica, 2016, 32(3):701-710. http://www.whxb.pku.edu.cn/CN/Y2016/V32/I3/701

[4] Wang Z. Y.*, Zhang T. L., Li Q. H. Possible reasons that catalytic reactivity towards low-temperature CO oxidation has not been found in Au₃^- cluster, Comput. Theor. Chem., 2016, 1085:75-81. https://doi.org/10.1016/j.comptc. 2016.04.001      

2015年发表论文

[1] Zhang T. L.*, Wang R., Chen H., Min S. T., Wang Z. Y., Zhao C. B., .Xu Q., Jin L. X.,Wang W. L.,Wang Z. Q. Can a single water molecule really affect the HO₂ + NO₂ hydrogen abstraction reaction under tropospheric conditions? Phys. Chem. Chem. Phys., 2015, 17(22):15046-15055. https://doi.org/10.1039/C5CP00968E      

    2014年发表论文

[1] Zhang T. L.*, Wang R., Zhou L. T., Wang Z. Y., Xu Q., Min S. T., Wang W. L. A computational study on the mechanism and kinetics of the reaction between CH₃CH₂S and OH. RSC Adv., 2014, 4, 62835-62843. https://doi.org/10.1039/C4RA07780F      

[2] Zhang T. L*., Wang R., Wang W. L., Min S. T., Xu Q., Wang Z. Y., Zhao C. B., Wang Z. Q. Water effect on the formation of ³O₂ from the self-reaction of two HO₂ radicals in tropospheric conditions. Comput. Theor. Chem., 2014, 1045,135-144. https://doi.org/10.1016/j.comptc.2014.06.020      

2013年发表论文

[1] Zhang T. L., Wang W. L*. Li C. Y. Du C. M., Lu J., Catalytic Effect of a Single Water Molecule on the Atmospheric Reaction of HO₂ + OH: Fact or Fiction? A Mechanistic and Kinetic Study. RSC Adv., 2013, 3(20):7381-7391. https://doi.org/10.1039/C3RA40341F      

[2] Zhang T. L., Wang W. N., Liu C., Lu N., Chen M., Guo S., Wang W. L*. Computational Study of the Reaction Mechanism and Kinetics of CH₃CHC(CH₃)CO-OCH₃ Ozonolysis. Acta Physico-Chimica Sinica, 2013, 29(11):2313-2320. http://www.whxb.pku.edu.cn/CN/Y2013/V29/I11/2313

2012年发表论文

[1] Zhang T. L., Li G. N., Wang W. L.*, Du Y. M., Li C. Y., Lu J., Theoretical studies on atmospheric reactions of CH₂FO₂ with HO₂ and HO₂-H₂O complex. Comput. Theor. Chem., 2012, 991:13-21. https://doi.org/10.1016/j.comptc.2012.03.016      

[2] Zhang P.,Wang W. L.*, Zhang T. L., Chen L., Du Y. M., Li C. Y., Lu J., Theoretical Study on the Mechanism and Kinetics for the Self-Reaction of C₂H₅O₂ Radicals, J. Phys. Chem. A, 2012, 116,(18):4610-4620. https://doi.org/10.1021/jp301308u      

2011年发表论文

[1] Zhang T. L., Wang W. L.*, Zhang P., Lu J., Zhang Y., Water-Catalyzed Gas-Phase Hydrogen Abstraction Reactions of CH₃O₂ and HO₂ with HO₂: A Computational Investigation. Phys. Chem. Chem. Phys., 2011, 13(46):20794-20805. https://doi.org/10.1039/C1CP21563A      

[2] Zhang Y.*, Zhang T. L. Wang W. L. Direct Dynamics Study on Mechanism and Kinetics of the Biradical Self-Reaction of HOO, Int. J. Quantum Chem., 2011, 111(12):3029-3039. https://doi.org/10.1002/qua.22632  

    

获批基金项目

[1]    国家自然科学基金面上项目，22073059，有机过氧化物在液滴气-液界面上大气化学反应机理及气溶胶粒子生长机制研究，2021/01-2024/12，63万元，在研，主持。

[2]    国家自然科学基金青年项目，21603132，水簇(H₂O)_n (n=1-5)在过氧自由基大气化学反应中的催化机制研究，2017/01-2019/12，20万元，结题，主持。

[3]    陕西省自然科学基金项目,  2022JM-060，无机酸/碱小分子及其团簇存在下Criegee中间体重要大气反应机制与气溶胶新粒子生长机制研究，2022/01-2023/12，5万元，在研，参与。

[4]    陕西省自然科学基金项目，2019JM-336，水-气界面上过氧自由基典型大气化学反应机制的QM/MM模拟，2019/01-2020/12，3万元，结题，主持。

[5]    陕西省自然科学基金项目，2019JM-880，水分子团簇在Criegee自由基大气化学反应中的催化机制研究，2019/01-2020/12，3万元，结题，主持。

[6]    陕西省教育厅科学研究计划专项项目，18JK0417，水簇(H₂O)_n (n = 1～5) 催化Crieegee自由基大气反应机理的理论研究，2018/01-2019/12，结题，主持。

[7]    国家自然科学基金青年基金，21207081，大气过氧自由基化学放大方法中的水效应机制研究、2013/01-2015/12，25万元，结题，参加。

[8]    国家自然科学基金面上项目，21173139，基于噻吩-苯低聚物的多功能有机电致发光材料结构的理论设计，2012/01-2015/12，57万元，结题，参加。

[9]    陕西省自然科学基金项目，2019JQ-880，水水分子团簇在Criegee自由基大气化学反应中的催化机制研究，2019/01-2020/12，3万元，结题，参与。

[10]    陕西省教育厅科学研究计划专项项目，14JK1154，水催化过氧自由基大气反应机理的理论研究、2014/07-2015/12，2万元，结题，主持。                                  

荣获奖项

[1]    张田雷 (1/5)，几类重要体系电子结构与微观反应机理的理论研究，陕西省教育厅，自然科学，陕西省高等学校科学技术奖三等奖, 2020.4.1

[2]    张田雷 (6/9)，几类重要反应微观机理与动力学的理论研究，陕西省人民政府，自然科学，省部级，二等奖, 2017.9.30

[3]    张田雷 (5/8)，几类重要反应微观机理与动力学的理论研究，陕西省教育厅，自然科学，厅局级，一等奖, 2017.4.01

[4]    张田雷 (1/6)，几类重要大气反应机理及动力学性质的理论研究, 陕西理工大学优秀科技成果奖二等奖, 2019.07.01

[5]    张田雷 (3/4), 几类重要反应机理的理论研究, 陕西理工大学优秀科技成果奖二等奖, 2017.05.01

荣誉称号

陕西省特殊支持计划人才、汉中市青年科技创新领军人才