Publications

† equal contribution; * corresponding author; ^# computational author; ^§ undergraduate

Submitted:

Liu, Y.-G.;* Zhong, Z.; Tang, Y.; Wang, H.; Vummaleti, S. V. C.;^# Peng, P.; Zhang, X.;*^# Chi, Y. R.* 2024, submitted.
Tan, J.;^§ Zhang, X.* 2024, submitted.
Luo, Z.; Liao, M.; Li, W.; Zhao, S.; Tang, K.; Zheng, P.; Chi, Y. R.; Zhang, X.;*^# Wu, X.* 2024, submitted.
Zheng, J.;† Feng, H.;† Zhang, X.; ^# Zheng, J.;^# Ng, J. K. W.; Wang, S.;* Hadjichristidis, N.;* Li, Z.* 2024, submitted.
Tan, T-D.; Tee, K. Z.; Luo, X.; Qian, P-C.; Zhang, X.;*^# Koh, M. J.* 2024, submitted.
Bairagi, Y.; Porey, S.; Vummaleti, S. V. C.;^# Zhang, X.;*^# Lahiri, G. K.;* Maiti, D.* 2024, submitted.
Liu, D.; Tu, T.; Zhang, T.; Nie, G.; Liao, T.; Ren, S-C;* Zhang, X.;*^# Chi, Y. R.* 2024, submitted.

Refereed Papers:

IHPC, A*STAR (Oct 2020 – present)

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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [IRC movies (.zip folder)] [Supporting Information (DFT)] 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)] 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]
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. [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.

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. [DFT structures (on Zenodo)] [DFT structures (.zip folder)] [IRC movies (.zip folder)] [Supporting Information (DFT)] 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)] 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)

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)]

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]
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. [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)]