Publications

equal contribution† | undergraduate^§ | master^∇ | computational author^# | corresponding author*

IHPC, A*STAR (Oct 2020 – present)  

Preprint:

CHEMSMART: Chemistry Simulation and Modeling Automation Toolkit for High-Efficiency Computational Chemistry Workflows Zhang, X.;* Tan, H.; Liu, J.; Li, Z.; Wang, L.; Chen, B. W. J. arXiv 2025, arXiv:2508.20042. https://doi.org/10.48550/arXiv.2508.20042. [Codes on GitHub] [readthedocs]

Refereed Papers:

Theoretical studies on anhydride dynamic covalent bond exchange mechanisms Zhang, X.;* Chen, Q.; Li, N.; Sullivan, M. B.; Zheng, J.* Commun. Chem., 2025, Accepted in principle.
Organocatalytic Iminium-Assisted Asymmetric B(sp²)-to-B(sp³) Transformation Nong, Y.;† Vummaleti, S. V. C.;†# Zhang, Y.; Sun, Y.; Chen, L.; Jin, Z.;* Huang, H.; Hao, E.; Zhang, X.;*# Chi, Y. R.* Nat. Commun., 2025, Accepted in principle. [ChemRxiv version]
DNA Phosphates are Effective Catalysts for Asymmetric Ion-Pairing DNA Catalysis Li, Z. ;† Zheng, Y.;†* Zhao, Q.;# Li, Y.; Yap, A.; Zhang, X.;*# Zhu, R.* Nat. Catal., 2025, Accepted in principle. [GFN2-xTB structures (on Zenodo)] [GFN2-xTB structures (.zip folder)] [Supporting Information (Computational)]
Photocatalytic oxygen-atom transmutation of oxetanes Zhang, Y.-Q.; Li, S.-H.; Zhang, X.;*# Koh, M. J.* Nature, 2025, Accelerated Article Preview. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)]
Organocatalyzed atroposelective dynamic kinetic resolutions via transient seven-membered cyclic hemiacetals Zhou, Q.;† Chen, Y.;† Yuan, W.;† Vummaleti, S. V. C.;†# Xiang, X.; Zhu, B.; Chi, Y. R.;* Zhang, X.;*# Yang, X.* Sci. Adv., 2025, 11, eadx8255. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)]
MS25: Materials Science Focused Benchmark Dataset for Machine Learning Interatomic Potentials Maxson, T.; Soyemi, A.; Zhang, X.; Chen, B. W. J.; Szilvási, T.* J. Chem. Inf. Model., 2025, 65, 15, 8097–8112. [Supporting Information (DFT)]
Regiodivergent Hydrophosphination of Bicyclo[1.1.0]-Butanes under Catalyst Control Huang, Z.; Tan, H.;§# Cui, R.; Hu, Y.; Zhang, S.; Jia J.; Zhang, X.;*# Zhang, Q.-W.* Nat. Commun., 2025, 16, 6216. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Article] [Supporting Information (DFT)] [Transparent Peer Review File]
Carbene-Catalyzed Intramolecular Cyclization to Access Inherently Chiral Saddle-Shaped Lactones: Achiral Bases Alternate Product Chirality Wei, L.;† Chen, Y.;† Zhou, Q.;† Wei, Z.;† Tu, T.; Ren, S.-C.; Chi, Y. R.;* Zhang, X.;*# Yang, X.* J. Am. Chem. Soc., 2025, 147, 34, 30747–30756. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)] JACS Journal Cover Art
Divergent Construction of Cyclobutane-Fused Pentacyclic Scaffolds via Double Dearomative Photocycloaddition Song, T.-T.; Lin, F.; Xu, S.-T.; Zhou, B.-C.; Zhang, L.-M.; Guo, S.-Y.; Zhang, X.;*# Chen, Q.-A.* Angew. Chem. Int. Ed., 2025, 64, e202505906. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)] Highlighted by X-MOL
Photochemical Dual Radical Coupling of Carboxylates with Alkenes/Heteroarenes via Diradical Equivalents Wang, G.; Ding, J.; Wu, J.; Jin, J.; Zhang, X.; Huang, S.; Ren, S-C; Chi, Y. R.* J. Am. Chem. Soc., 2025, 147, 13, 11368–11377.
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, 64, e202500170. [DFT structures (on Zenodo)] [DFT structures (.zip folder)][Supporting Information (DFT)] Selected as Organocatalysis Hot Paper
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 [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Article][Supporting Information (DFT)]
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, 68, 3611–3621. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)]
Carbene catalysed 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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)][Article][Supporting Information (DFT)] [Transparent Peer Review File]
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)]
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)]
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)][ChemRxiv version] [Supporting Information (DFT)]
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)]
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)] Selected as #AngewandteVIP - Very Important Paper
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)]
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)] Editor's Choice of "Asymmetric Catalysis Hot Paper" Highlighted by 化学深耕堂 (in Chinese)
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [IRC movies (.zip folder)] [Supporting Information (DFT)] Highlighted by Synform: Synform 2024/07, A114–A116 Highlighted by X-MOL, 化学深耕堂, 今日新材料, CBG资讯, 催化计 (in Chinese) DFT results highlighted by DFT计算参谋长 (in Chinese)
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)] Highlighted by: 离子液体 (in Chinese)
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)] Highlighted by Synfacts: Lautens, M.; Johnson, C. E. Synfacts, 2024, 20(01): 0047 Highlighted by: 化学深耕堂 (in Chinese)
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Article] [Supporting Information (DFT)] 2023 Chemical Science HOT Articles Collection
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [ChemRxiv version] [Article] [Supporting Information (DFT)] Highlighted by Synfacts: Lautens M.; Bajohr, J. Synfacts, 2024, 20(03): 0259 Highlighted by Synform: Synform 2024/04, A61–A65 Highlighted by X-MOL, 化学加 and 今日新材料 (in Chinese)
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. [Article] [Supporting Information]
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)] Highlighted by WileyChem, X-MOL and 化学深耕堂 (in Chinese)
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)] Highlighted by Synfacts: List, B.; Iniutina, A. Synfacts, 2022, 18(12): 1362
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)] Highlighted by A*STAR Annual Report April 2022 – March 2023
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Article] [Supporting Information (DFT)] Highlighted by X-MOL (in Chinese)
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)] Highlighted by A*STAR Research and X-MOL (in Chinese)
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Article] [Supporting Information (DFT)] [Transparent Peer Review File] Highlighted by 高分子科学前沿 and CBG资讯 (in Chinese)
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Article] [Supporting Information (DFT)] Highlighted by NUS Science and phys.org
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)] 2021 Organic Chemistry Frontiers HOT Articles Collection
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)] Highlighted by WileyChem and 化学空间 (in Chinese)

Postdoc work (Oct 2019 – Sept 2020)  

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. [DFT structures and QM/MM files (.zip folder)] [Supporting Information]
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. [DFT structures (.zip folder)] [Supporting Information (DFT)]
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. [Supporting Information]
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)]
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. [ChemRxiv version] [Supporting Information (DFT)]

PhD work (Oct 2016 – Sept 2019)  

Stereoretention in Styrene Heterodimerisation Promoted by One-Electron Oxidants Zhang, X.; Paton, R. S.* Chem. Sci., 2020, 11, 9309–9324. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [ChemRxiv version] [Article] [Supporting Information]
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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [ChemRxiv version] [Supporting Information (DFT)] Selected for JACS Early Career Investigators Virtual Collections Highlighted by Synfacts: Knochel, P.; Kremsmair, A. Synfacts, 2020, 16(04), 0418
Palladium-Catalyzed Directed meta-Selective C−H Allylation of Arenes: Unactivated Internal Olefins as Allyl Surrogates Achar, T. K.;† Zhang, X.;†# Mondal, R.; Shanavas M. S.; Maiti, S.; Maity, S.; Pal, N.; Paton, R. S;*# Maiti, D.* Angew. Chem. Int. Ed., 2019, 58, 10353–10360. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)]
Iterative Arylation of Amino Acids and Aliphatic Amines via δ-C(sp3)−H Activation: Experimental and Computational Exploration Guin, S.;† Dolui, P.;† Zhang, X.;# Paul, S.; Singh, V. S.; Pradhan, S.; Chandrashekar, H. B.; Anjana, S. S., Paton, R. S.;*# Maiti, D.* Angew. Chem. Int. Ed., 2019, 58, 5633–5638. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)] Angewandte Chemie Top Downloaded Paper, Wiley, 2018-2019
Post-Translational Site-selective Protein Backbone α-Deuteration Galan, S. R. G.; Wickens, J. R.; Dadova, J.; Ng, W.-L.; Zhang, X.;# Simion, R. A.;# Quinlan, R.; Pires, E.; Paton, R. S.;# Caddick, S.; Chudasama, V.;* Davis, B. G.* Nat. Chem. Biol., 2018, 14, 955–963. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [Supporting Information (DFT)]

MSc work (Sept 2015 – Sept 2016)  

Multiscale Analysis of Enantioselectivity in Enzyme-catalysed 'Lethal Synthesis' using Projector-based Embedding Zhang, X.; Bennie, S. J.;* van der Kamp, M. W.;* Glowacki, D. R.;* Manby, F. R.; Mulholland, A. J. R. Soc. open sci., 2018, 5: 171390. [Article] [Supporting Information]

Book Chapters:

Mechanistic Insights on Palladium-Catalyzed C(sp2)-H functionalization from Theoretical Perspective (Invited Book Chapter) Zhang, X.;* Maiti, D.* In Handbook of C–H Functionalization. Maiti, D. Eds.; Wiley, 2022, DOI: 10.1002/9783527834242.chf0155

Theses:

Computational insights into organic and organometallic catalysis Zhang, X. PhD Thesis, University of Oxford. 2019. [Examiners' report/evaluation of thesis (signatures redacted)]
A Computational Investigation on the Oxyfunctionalization of Isobutane Using Methyl(trifluoromethyl)dioxirane Zhang, X. MSc Project Report, University of Oxford. 2016.
Projector-Based Embedding Calculations on Deprotonation of Fluoroacetyl-CoA by Citrate Synthase Zhang, X. MSc Project Report, University of Bristol. 2016.