Education 2020 Postdoctoral Scholar, Division of Chemistry and Chemical Engineering, California Institute of Technology (Caltech), USA 2019 Doctor of Philosophy, University of Oxford, UK 2016 Master of Science, Theoretical and Computational Chemistry (Distinction), University of Oxford, UK 2014 Bachelor of Arts, Natural Sciences Tripos (First Class Honours), University of Cambridge, UK Positions Since 2024 Vice-Chancellor Assistant Professor, The Chinese University of Hong Kong 2020-2025 Research Scientist, IHPC, A*STAR, Singapore 2014-2015 Laboratory Officer, IBN, A*STAR, Singapore

We are broadly interested in applying computational tools to understand the mechanisms for various catalytic chemical reactions. Areas of interests include C–H activation, small-molecule (CO2, N2, H2) activation and asymmetric catalysis. We are also interested in applying machine learning techniques to tackle traditionally challenging chemical problems such as dynamic and entropic effects that are hard to capture accurately with static DFT. We also aim to apply coding and workflow development to facilitate high-throughput quantum chemical studies and machine learning applications, with the goal of streamlining computational research practices.

Asymmetric Synthesis of S(IV)-Stereogenic Sulfinimidate Esters by Sulfinamide Activation Xiong, Q.; Liao, M.; Zhao, S.; Wu, S.; Hong, Y.; Chi, Y. R.; Zhang, X.;*# Wu, X.* Angew. Chem. Int. Ed., 2025. Unravelling the Mechanism and Influence of Auxiliary Ligands on the Isomerization of Neutral [P,O]-Chelated Nickel Complexes for Olefin Polymerization Tan, J.;§† Liu, J.;∇† Zhang, X.* J. Org. Chem., 2025, 90, 5, 2052–2061 NHC-Mediated Photocatalytic Para-Selective C-H Acylation of Aryl Alcohols: Regioselectivity Control via Remote Radical Spiro Cyclization Zhang, T.; Wang, L.; Peng, X.; Liao, T.; Chen, D.; Tu, T.; Liu, D.; Cheng, Z.; Huang, S.; Ren, S-C;* Zhang, X.;*# Chi, Y. R.* Sci. China Chem., 2025, Accepted. Carbene-catalyzed chirality-controlled site-selective acylation of saccharides Liu, Y.-G.;* Zhong, Z.; Tang, Y.; Wang, H.; Vummaleti, S. V. C.;# Peng, X.; Peng, P.; Zhang, X.;*# Chi, Y. R.* Nat. Commun., 2025, 16, 54. Influence of Keto-Enol Tautomerism in Regulating CO2 Photoreduction Activity in Porous Organic Porphyrinic Photopolymer Boruah A.;† Boro B.;† Wang J.; Paul R.; Ghosh, R.;Mohapatra, D.; Li P.-Z.;* Zhang, X.;*# Mondal J.* ACS Appl. Mater. Interfaces, 2025, 17, 1, 1259–1272. Kinetically-controlled Z-alkene Synthesis using Iron-catalysed Allene Dialkylation Tan, T-D.; Tee, K. Z.; Luo, X.; Qian, P-C.; Zhang, X.;*# Koh, M. J.* Nat. Synth., 2025, 4, 116–123. Synthesis of β-(Hetero)aryl Ketones via Ligand-Enabled Nondirected C-H Alkylation Bairagi, Y.;† Porey, S.;† Vummaleti, S. V. C.;# Zhang, X.;*# Lahiri, G. K.;* Maiti, D.* ACS Catal., 2024, 14, 20, 15654–15664. Catalyst Control over S(IV)-stereogenicity via Carbene-derived Sulfinyl Azolium Intermediates Li, B.;† Hu, J.;† Liao, M.; Xiong, Q.; Zhang, Y.; Chi, Y. R.; Zhang, X.;*# Wu, X.* J. Am. Chem. Soc., 2024, 146, 36, 25350–25360. Photocatalytic Direct para-selective C-H Amination of Benzyl Alcohols: Selectivity Independent of Side Substituents Liu, D.; Tu, T.; Zhang, T.; Nie, G.; Liao, T.; Ren, S-C;* Zhang, X.;*# Chi, Y. R.* Angew. Chem. Int. Ed., 2024, 63, e202407293. Advancing Recyclable Thermosets through C=C/C=N Dynamic Covalent Metathesis Chemistry Zheng, J.;† Feng, H.;† Zhang, X.; # Zheng, J.;# Ng, J. K. W.; Wang, S.;* Hadjichristidis, N.;* Li, Z.* J. Am. Chem. Soc., 2024, 146, 31, 21612–21622. Ionic Hydrogen Bond-Assisted Catalytic Construction of Nitrogen Stereogenic Center via Formal Desymmetrization of Remote Diols Luo, Z.; Liao, M.; Li, W.; Zhao, S.; Tang, K.; Zheng, P.; Chi, Y. R.; Zhang, X.;*# Wu, X.* Angew. Chem. Int. Ed., 2024, 63, e202404979. Congested C(sp3)-rich Architectures by Iron-catalyzed Conjunctive Alkylation Tan. T.-D.; Serviano, J.; Luo, X.; Qian, P.-C.; Holland P.;* Zhang, X.;*# Koh, M. J.* Nat. Catal., 2024, 7, 321–329. Non-crystalline Zeolitic Imidazolate Frameworks Tethered with Ionic Liquids as Catalysts for CO2 Conversion into Cyclic Carbonates Wang, J.;* Li, X.; Yi, G.; Teong S. P.; Chan S. P.; Zhang, X.;*# Zhang, Y.* ACS Appl. Mater. Interfaces, 2024, 16, 8, 10277–10284. Nondirected C–H/C–F Coupling for the Synthesis of α-Fluoro Olefinated Arenes Porey, S.; Bairagi, Y.; Guin, S.; Zhang, X.;*# Maiti, D.* ACS Catal., 2023, 13, 21, 14000–14011. Directing Group Assisted para-Selective C-H Alkynylation of Unbiased Arenes Enabled by Rhodium Catalysis Dutta, U.;† Prakash, G.;† Devi, K.; Borah, K; Zhang, X.;*# Maiti, D.* Chem. Sci., 2023, 14, 11381–11388. Access to Unsaturated Bicyclic Lactones by Overriding Conventional C(sp3)−H Site Selectivity Das, J.; Ali, W.; Ghosh, A.; Pal, T.; Mandal1, A.; Chitrala, T.; Dutta, S.; Pothikumar, R.; Ge, H.;* Zhang, X.;*# Maiti, D.* Nat. Chem., 2023, 15, 1626–1635. Accelerating Explicit Solvent Models of Heterogeneous Catalysts with Machine Learning Interatomic Potentials Chen, B. W. J.;* Zhang, X.;* Zhang, J. Chem. Sci., 2023, 14, 8338–8354. Chiral Phosphoric Acid Catalyzed Asymmetric Hydrolysis of Biaryl Oxazepines for the Synthesis of Axially Chiral Biaryl Amino Phenol Derivatives Wei, L.; Li, J.; Zhao, Y.; Zhou, Q.; Wei, Z.; Chen, Y.; Zhang, X.;*# Yang, X.* Angew. Chem. Int. Ed. 2023, 62, e202306864; Angew. Chem. 2023, 135, e202306864. Atroposelective Access to 1,3-Oxazepine-Containing Bridged Biaryls via Carbene-Catalyzed Desymmetrization of Imines Yang, X.;* Wei, L.; Wu, Y.; Zhou, L.; Zhang, X.;*# Chi, Y. R.* Angew. Chem. Int. Ed. 2023, 62, e202211977; Angew. Chem. 2023, 135, e202211977. Dual Ligand Enabled Non-Directed C−H Chalcogenation of Arenes and Heteroarenes Sinha, S. K.,† Panja, S.;† Grover, J.;† Hazra, P. S.; Pandit, S.; Bairagi, Y.; Zhang, X.;*# Maiti, D.* J. Am. Chem. Soc. 2022, 144, 27, 12032–12042. Programmable Selective Acylation of Saccharides Mediated by Carbene and Boronic Acid Lv, W-X.; Chen, H.; Zhang, X.;# Ho, C. C.; Liu, Y.; Wu, S.; Wang, H.; Jin, Z.; Chi, Y. R.* Chem, 2022, 8, 1518–1534. Carbene-Catalyzed Enantioselective Sulfonylation of Enone Aryl Aldehydes: A New Mode of Breslow Intermediate Oxidation Deng, R.;† Wu, S.;† Mou, C.;† Liu, J.; Zheng, P.;* Zhang, X.;*# Chi, Y. R.* J. Am. Chem. Soc., 2022, 144, 12, 5441–5449. Catalytic atroposelective synthesis of axially chiral benzonitriles via chirality control during bond dissociation and CN group formation Lv, Y.;† Luo, G.;† Liu, Q.; Jin, Z.;* Zhang, X.;*# Chi, Y. R.* Nat. Commun., 2022, 13, 36. Synthesis of C-glycosides by Ti-catalyzed stereoselective glycosyl radical functionalization Jiang, Y.; Wang, Q.*; Zhang, X.;*# Koh, M. J.* Chem, 2021, 7, 12, 3377–3392. Enantioselective Modification of Sulfonamides and Sulfonamide-Containing Drugs via N-Heterocyclic Carbene Organic catalysis Song, R;† Liu, Y;† Majhi, P. K.; Ng, P. L.; Hao, L.; Xu, J.; Tian, W.;* Zhang, L.; Liu, H.; Zhang, X.;*# Chi, Y. R.* Org. Chem. Front., 2021, 8, 2413–2419. Carbene-Catalyzed Activation of Remote Nitrogen Atoms of (benz)imidazole-derived aldimines for Enantioselective Synthesis of Heterocycles Yang, X.;† Xie Y.;† Xu, J.; Ren, S.; Mondal, B.; Zhou, L.; Tian, W.;* Zhang, X.;*# Hao, L.; Jin, Z.; Chi, Y. R.* Angew. Chem. Int. Ed., 2021, 60, 7906–7912. Solution-Phase Conformational/Vibrational Anharmonicity in Co-Monomer Incorporation Polyolefin Catalysis Lawniczak, J. J.;# Zhang, X.;# Christianson, M.; Bailey, B.; Bremer, S.; Barcia, S.; Mukhopadhyay, S.; Klosin, J.; Miller, T. F.;*# J. Phys. Chem. A., 2022, 126, 39, 6858–6869. Phosphine-Phenoxide Nickel Catalysts for Ethylene/Acrylate Copolymerization: Olefin Coordination and Complex Isomerisation Studies Relevant to the Mechanism of Catalysis Shoshani, M. M.;† Xiong, X.;† Lawniczak, J. J.;# Zhang, X.;# Miller, T. F.;*# Agapie, T.* Organometallics, 2022, 41, 15, 2119–2131. Electronic Structure of Super-Oxidized Radical Cationic Dodecaborate-Based Clusters Li. B.;§# Zhang, X.;# Stauber, J.; Miller, T. F.;*# Spokoyny, A.* J. Phys. Chem. A., 2021, 125, 28, 6141–6150. Efficient Copolymerization of Acrylate and Ethylene with Neutral P, O-Chelated Nickel Catalysts: Mechanistic Investigations of Monomer Insertion and Chelate Formation Xiong, X.;† Shoshani, M. M.;† Zhang, X.;†# Spinney, H; Nett, A.; Henderson, B.; Miller, T. F.;*# Agapie, T.* J. Am. Chem. Soc., 2021, 143, 17, 6516–6527. A Super-Oxidized Radical Cationic Icosahedral Boron Cluster Stauber, J. M.; Schwan, J.; Zhang, X.;# Axtell, J. C.; Jung, D.; McNicholas, B. J.; Oyala, P. H.; Martinolich, A. J.; Winkler, J. R.; See, K. A.; Miller, T. F.;*# Gray, H. B.;* Spokoyny, A.* J. Am. Chem. Soc., 2020, 142, 30, 12948–12953. Stereoretention in Styrene Heterodimerisation Promoted by One-Electron Oxidants Zhang, X.; Paton, R. S.* Chem. Sci., 2020, 11, 9309–9324. Alkyne Linchpin Strategy for Drug:Pharmacophore Conjugation: Experimental and Computational Realization of a Meta-Selective Inverse Sonogashira Coupling Porey, S.;† Zhang, X.;†# Bhowmick, S.; Singh V. K.; Guin, S.; Paton, R. S;*# Maiti, D.* J. Am. Chem. Soc., 2020, 142, 8, 3762–3774.