个人简历
教育背景
●2012.09-2017.07，中山大学 (Sun Yat-Sen University)，物理化学，理学博士，导师：赵存元 教授
●2015.10-2017.04，佐治亚理工学院 (Georgia Institute of Technology, USA)，博士联培，合作导师：Jean-Luc Brédas 教授, Veaceslav Coropceanu 研究员
●2008.09-2012.07，中山大学 (Sun Yat-Sen University)，应用化学，理学学士
工作经历
●2019.07-----至今，陕西师范大学 (Shaanxi Normal University)，3044澳门永利集团欢迎您，副研究员
●2017.07-2019.07，北京大学 (Peking University)，深圳研究生院，博士后，合作导师：吴云东 院士
研究领域：理论与计算化学
● 分子体系OER、ORR、HER、CO2RR与NRR机理研究 (Molecular Catalysis of OER, ORR, HER, CO2RR and NRR)
● 过渡金属配合物催化有机反应机理研究 (Theoretical Investigations on Reaction Mechanisms Catalyzed by Transition Metal Complexes)
● 有机光电材料性质研究 (Organic Electronics and Photonics)
课题组网站
计算化学与小分子活化 (x-mol.com)
发表论文
2022
1.Wang, Y.;Zhang, X.-P.; Lei, H.; Guo, K.; Xu, G.; Xie, L.; Li, X.; Zhang, W.; Apfel, U.-P.; Cao, R., Tuning Electronic Structures of Covalent Co Porphyrin Polymers for Electrocatalytic CO2 Reduction in Aqueous Solutions.CCS Chem.2022. DOI:10.31635/ccschem.022.202101706(共同一作，负责计算)
2.Han, J.; Wang, N.; Li, X.; Lei, H.; Wang, Y.; Guo, H.; Jin, X.; Zhang, Q.; Peng, X.;Zhang, X.-P.*; Zhang, W.; Apfel, U.-P.; Cao, R.*, Bioinspired iron porphyrins with appended poly-pyridine/amine units for boosted electrocatalytic CO2 reduction reaction.eScience2022. DOI: 10.1016/j.esci.2022.06.003
3.Guo, H.; Wang, Y.; Guo, K.; Lei, H.; Liang, Z.*;Zhang, X.-P.*; Cao, R.*, A Co Porphyrin with Electron-withdrawing and Hydrophilic Substituents for Improved Electrocatalytic Oxygen Reduction.Journal of Electrochemistry2022, 0. DOI: 10.13208/j.electrochem.2214002
4. 王亚妮，张学鹏*，烯丙基正离子旋转异构反应的计算化学实验设计，《大学化学》2022
2021
1. Zhang X.-P.; Chandra A.; Lee Y.-M.; Cao R.; Ray K.; and Nam W., Transition Metal-Mediated O-O Bond Formation and Activation in Chemistry and Biology.Chem. Soc. Rev.2021. DOI: 10.1039/D0CS01456G (综述)
2.XieL.;ZhangX.-P.; Zhao B.; Li, P.; Qi J.; Guo X.; Wang B.; Lei H.; Zhang W.; Apfel U.-P.; and Cao R., Enzyme-Inspired Iron Porphyrins for Improved Electrocatalytic Oxygen Reduction and Evolution Reactions.Angew. Chem., Int. Ed.2021.60(14), 7576-7581. (共同一作，负责计算)
3.Xiong, M.-F.; Peng, H.-L.;Zhang, X.-P.; Ye, B.-H., Discrepancy between Proline and Homoproline in Chiral Recognition and Diastereomeric Photoreactivity with Iridium(III) Complexes.Inorg. Chem.2021. DOI: 10.1021/acs.inorgchem.1c00387 (负责计算)
4.Mi, R.;Zhang, X.; Wang, J.; Chen, H.; Lan, Y.; Wang, F.; Li, X., Rhodium-Catalyzed Regio-, Diastereo-, and Enantioselective Three-Component Carboamination of Dienes via C–H Activation.ACS Catal.2021, 6692-6697. (负责计算)
5.Wang, F.; Jing, J.; Zhao, Y.; Zhu, X.;Zhang, X.-P.; Zhao, L.; Hu, P.; Deng, W.-Q.; Li, X., Rhodium-Catalyzed C−H Activation-Based Construction of Axially and Centrally Chiral Indenes through Two Discrete Insertions.Angew. Chem., Int. Ed.2021,60(30), 16628-16633. (负责计算)
6.Dong, Y.; Mei, B.;Zhang, X.-P.*; Xu, H.*, Selective Gram-Scale C–H Carbenoid Functionalization of N-Sulfonylarylamides with a Rhodium Catalyst.J. Org. Chem.2021. DOI: 10.1021/acs.joc.1c01182 (共同通讯, 负责计算)
7.Li, X.;Zhang, X.-P.; Guo, M.; Lv, B.; Guo, K.; Jin, X.; Zhang, W.; Lee, Y.-M.; Fukuzumi, S.; Nam, W.; Cao, R., Identifying Intermediates in Electrocatalytic Water Oxidation with a Manganese Corrole Complex.J. Am. Chem. Soc.2021.143(36), 14613-14621. (共同一作，负责计算)
8.Zhang, X.-P.; Wang, H.-Y.; Zheng, H.; Zhang, W.; Cao, R., O–O bond formation mechanisms during the oxygen evolution reaction over synthetic molecular catalysts.Chin. J. Catal.2021,42(8), 1253-1268. (综述)
9.Hu, R.; Xie, W.-H.; Wang, H.-Y.*; Guo, X.-A.; Sun, H.-M.; Li, C.-B.;Zhang, X.-P.*; Cao, R.*, Visible Light-driven Carbon-Carbon Reductive Coupling of Aromatic Ketones Activated by Ni-doped CdS Quantum Dots: An Insight into the Mechanism.Appl. Catal., B2021, 120946.(共同通讯，负责计算)
10.Li, X.; Lv, B.;Zhang, X.-P.;Jin, X.; Guo, K.; Zhou, D.; Bian, H.; Zhang, W.; Apfel, U.-P.; Cao, R., Introducing Water-Network-Assisted Proton Transfer for Boosted Electrocatalytic Hydrogen Evolution with Cobalt Corrole.Angew. Chem., Int. Ed.2021.DOI:10.1002/anie.202114310(共同一作，负责计算)
11.Yang, M.; Guo, Y.;Zhang, X.-P.; Sun, H.; Wang, Y.; Zhang, W.; Wu, Y.; Jian, Y.; Gao, Z., Natural Amino Acid L-Phenylalanine Coordinated Zirconocene Complex as Bifunctional Catalyst for the Synthesis of 1,5-Benzothiazepines.Asian J. Org. Chem.DOI:10.1002/ajoc.202100701(负责计算)
2020
1.Sun, J.; Yuan, W.; Tian, R.; Wang, P.;Zhang, X.-P.*; Li, X.*, Rhodium(III)-Catalyzed Asymmetric [4+1] and [5+1] Annulation of Arenes and 1,3-Enynes: Distinct Mechanism of Allyl Formation and Allyl Functionalization.Angew. Chem., Int. Ed.2020.59, 22706-22713. (共同通讯，负责计算)
2.Zhou, X.;Zhang, X.-P.; Li, W.; Phillips, D. L.; Ke, Z.; Zhao, C., Electronic Effect on Bimetallic Catalysts: Cleavage of Phosphodiester Mediated by Fe(III)–Zn(II) Purple Acid Phosphatase Mimics.Inorg. Chem.2020.59, 12065-12074. (共同一作)
3.Zhang, Z.-Y.;Zhang, X.; Yuan, J.; Yue, C.-D.; Meng, S.; Chen, J.; Yu, G.-A.; Che, C.-M., Transition-Metal-Catalyzed Regioselective Functionalization of Monophosphino-o-Carboranes.Chem. - Eur. J.2020,26(22), 5037-5050. (共同一作，负责计算)
2019 and Before
1.Dong, Y.;Zhang, X.; Chen, J.; Zou, W.; Lin, S.; Xu, H., Switching the site-selectivity of C–H activation in aryl sulfonamides containing strongly coordinating N-heterocycles.Chem. Sci.2019,10(38), 8744-8751. (共同一作，负责计算)
2.Zhou, X.;Zhang, X.-P.; Li, W.; Jiang, J.; Xu, H.; Ke, Z.; Phillips, D. L.; Zhao, C., Unraveling mechanisms of the uncoordinated nucleophiles: theoretical elucidations of the cleavage of bis(p-nitrophenyl) phosphate mediated by zinc-complexes with apical nucleophiles.RSC Adv.2019,9(65), 37696-37704. (共同一作)
3.Tang, Q.;Zhang, X.; Cao, H.; Chen, G.; Huang, H.; Zhang, P.; Zhang, Q., A phosphorescent iridium probe for sensing polarity in the endoplasmic reticulum and in vivo.Dalton Trans.2019,48(22), 7728-7734. (共同一作，负责计算)
4.Qiu, K.; Ke, L.;Zhang, X.; Liu, Y.; Rees, T. W.; Ji, L.; Diao, J.; Chao, H., Tracking mitochondrial pH fluctuation during cell apoptosis with two-photon phosphorescent iridium(iii) complexes.Chem. Commun.2018,54, 19. (负责计算)
5.Meng, X.; Yu, C.;Zhang, X.; Huang, L.; Rager, M.; Hong, J.; Qiu, J.; Lin, Z., Active sites-enriched carbon matrix enables efficient triiodide reduction in dye-sensitized solar cells: An understanding of the active centers.Nano Energy2018,54, 138-147. (负责计算)
6.Goud, R.;Zhang, X.; Brédas, J.-L.; Coropceanu, V.; Matzger, A. J., Discovery of Non-linear Optical Materials by Function-Based Screening of Multi-component Solids.Chem2018,4(1), 150-161. (负责计算)
7.Zhang, X.; Xu, H.; Liu, X.; Phillips, D. L.; Zhao, C., Mechanistic Insight into the Intramolecular Benzylic C− H Nitrene Insertion Catalyzed by Bimetallic Paddlewheel Complexes: Influence of the Metal Centers.Chem. - Eur. J.2016,22(21), 7288-7297.
8.Zhang, X.; Liu, X.; Phillips, D. L.; Zhao, C., Hydrolysis mechanisms of BNPP mediated by facial copper (II) complexes bearing single alkyl guanidine pendants: cooperation between the metal centers and the guanidine pendants.Dalton Trans.2016,45(4), 1593-1603.
9.Yang, Z.; Mao, Z.;Zhang, X.; Ou, D.; Mu, Y.; Zhang, Y.; Zhao, C.; Liu, S.; Chi, Z.; Xu, J., Intermolecular Electronic Coupling of Organic Units for Efficient Persistent Room‐Temperature Phosphorescence.Angew. Chem., Int. Ed.2016,128(6), 2221-2225. (负责计算)
10.Xu, H.;Zhang, X.; Ke, Z.; Zhao, C., A theoretical study of dirhodium-catalyzed intramolecular aliphatic C-H bond amination of aryl azides.RSC Adv.2016,6(35), 29045-29053.
11.Sanyal, R.;Zhang, X.; Chakraborty, P.; Mautner, F. A.; Zhao, C.; Das, D., Role of para-substitution in controlling phosphatase activity of dinuclear NiII complexes of Mannich-base ligands: experimental and DFT studies.RSC Adv.2016,6(77), 73534-73546. (共同一作，负责计算)
12.Sanyal, R.;Zhang, X.; Chakraborty, P.; Giri, S.; Chattopadhyay, S. K.; Zhao, C.; Das, D., Role of solvent in the phosphatase activity of a dinuclear nickel (ii) complex of a Schiff base ligand: mechanistic interpretation by DFT studies.New J. Chem.2016,40(9), 7388-7398. (共同一作，负责计算)
13.Zhang, X.; Liu, X.; Phillips, D. L.; Zhao, C., Mechanistic Insights Into the Factors That Influence the DNA Nuclease Activity of Mononuclear Facial Copper Complexes Containing Hetero-Substituted Cyclens.ACS Catal.2015, 248-257.
14.Sanyal, R.;Zhang, X.; Kundu, P.; Chattopadhyay, T.; Zhao, C.; Mautner, F. A.; Das, D., Mechanistic Implications in the Phosphatase Activity of Mannich-Based Dinuclear Zinc Complexes with Theoretical Modeling.Inorg. Chem.2015,54(5), 2315-2324. (共同一作，负责计算)
15.Zhou, Y.;Zhang, X.; Liang, H.; Cao, Z.; Zhao, X.; He, Y.; Wang, S.; Pang, J.; Zhou, Z.; Ke, Z.; Qiu, L., Enantioselective Synthesis of Axially Chiral Biaryl Monophosphine Oxides via Direct Asymmetric Suzuki Coupling and DFT Investigations of the Enantioselectivity.ACS Catal.2014,4(5), 1390-1397. (负责计算)
16.Zhang, X.; Zhu, Y.; Zheng, X.; Phillips, D. L.; Zhao, C., Mechanismic Investigation on the Cleavage of Phosphate Monoester Catalyzed by Unsymmetrical Macrocyclic Dinuclear Complexes: The Selection of Metal Centers and the Intrinsic Flexibility of the Ligand.Inorg. Chem.2014,53(7), 3354-3361.
17.Zhang, X.; Zhu, Y.; Gao, H.; Zhao, C., Solvolysis Mechanisms of RNA Phosphodiester Analogues Promoted by Mononuclear Zinc (II) Complexes: Mechanisic Determination upon Solvent Medium and Ligand Effects.Inorg. Chem.2014,53(22), 11903-11912.
18.Zhang, X.; Zheng, X.; Phillips, D. L.; Zhao, C., Mechanistic investigation of the cleavage of phosphodiester catalyzed by a symmetrical oxyimine-based macrocyclic dinuclear zinc complex: a DFT study.Dalton Trans.2014,43(43), 16289-16299.
19.Zhang, X.; Xu, X.; Xu, H.; Zhang, X.; Phillips, D. L.; Zhao, C., Mechanistic Investigation into the Cleavage of a Phosphomonoester Mediated by a Symmetrical Oxyimine-Based Macrocyclic Zinc(II) Complex.ChemPhysChem2014,15,(9), 1887–1898.
20.Zhang, X.; Xu, H.; Zhao, C., Mechanistic Investigation of Dirhodium-Catalyzed Intramolecular Allylic C–H Amination versus Alkene Aziridination.J. Org. Chem.2014,79(20), 9799-9811.
21.Zhang, X.; Gao, H.; Xu, H.; Xu, J.; Chao, H.; Zhao, C., A density functional theory study of the hydrolysis mechanism of phosphodiester catalyzed by a mononuclear Zn(II) complex.J. Mol. Catal. A: Chem.2013,368–369(0), 53-60.
22.Wang, S.; Yang, Q.; Zhang, J.;Zhang, X.; Zhao, C.; Jiang, L.; Su, C.-Y., Two-Dimensional Charge-Separated Metal–Organic Framework for Hysteretic and Modulated Sorption.Inorg. Chem.2013,52(8), 4198-4204. (负责计算)
