Zhang, Xinglong - Agency for Science Technology and Research -

个人简介

Education 2016–2019 Doctor of Philosophy University of Oxford, UK 2015–2016 Master of Science (Dist) University of Oxford, UK 2011–2014 Bachelor of Arts University of Cambridge, UK Position 2024–now Assistant Professor CUHK, Hong Kong 2020-2024 Research Scientist IHPC, A*STAR, SG 2019–2020 Postdoctoral Scholar Caltech, USA 2014–2015 Laboratory Officer IBN, A*STAR, SG 2009–2010 National Service Fulltime Singapore Armed Forces Awards 2023 ASEAN-Republic of Korea Next ASEAN Innovator Finalist 2018 The Leathersellers’ Company Scholarship, University of Oxford, UK 2015 National Science Scholarship (PhD), A*STAR, Singapore 2009 National Science Scholarship (BS), A*STAR, Singapore

研究领域

We are interested in employing electronic structure theory calculations, mainly relying on density funnctional theory (DFT), to perform computational mechanistic investigations of complex organic and organometallic catalytic systems of both academic and industrial significance. We currently focus on transition-metal catalysed C–H functionalisation as well as organocatalytic asymmetric synthesis for complex molecules constructions. We are building up capabililies in applying machine learning interatomic potentials (MLIPs) to study traditionally challenging chemical systems such as dynamic and entropic effects that are hard to capture accurately with static DFT. Our interests also include coding and workflow development to facilitate high-throughput quantum chemical studies and machine learning applications, with the goal of streamlining computational research practices. Computational Homogenous Catalysis Machine Learning for Chemistry

近期论文

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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., 2024, Accepted. 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, In Press. 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, In Press. 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, In Press. 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, 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, In Press. 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, In Press. Non-Directed 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, Accepted. 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, Accepted. 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, In press. DOI: 10.1038/s41557-023-01295-x 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. (Highlighted by 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. 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. (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. (Highlighted by 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. 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. (HOT article) 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. An 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. (Highlighted by Synfacts, 2020, 16(04), 0418; Selected for JACS Early Career Investigators virtual issue) 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. 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. (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.