Publications

2024

182. Enantioconvergent Nucleophilic Substitution of Alkyl Halides with Potassium Fluoride via Synergistic Phase-Transfer Catalysis.

     Dooley, C.; Ibba, F.; Botlik, B.; Goult, C.; Gao, Y.; Lister, A.; Paton, R. S.; Lloyd-Jones, G. C.; Gouverneur, V. Nat. Catal. 2024, in revision.
183. Enantioconvergent Cross-Nucleophile Coupling: Cu-Catalyzed Deborylative Cyanation.

     Vu, J.; Haug, G. C.; Zhao, C.; Chang, C. J.; Paton, R. S.; Dong, Y. Angew. Chem. Int. Ed. 2024, DOI: https://doi.org/10.1002/anie.202408745
184. Modular synthesis of aryl amines from 3-alkynyl-2-pyrones.

     Gardner, K. E.; de Lescure, L.; Hardy, M. A.; Tan, J.; Sigman, M. S.; Paton, R. S.; Sarpong, R. S. Chem. Sci. 2024, advance article
185. Platinum-Catalyzed Regio- and Enantioselective Diboration of Unactivated Alkenes with (pin)B−B(dan).

     Fang, H.; Manoj, N.; Popescu, M. V.; Noble, A.; Paton, R. S.; Aggarwal, V. K. Angew. Chem. Int. Ed. 2024, DOI: 10.1002/anie.202413504
186. Ligand-Controlled Orthogonal Selectivity between δ and γ Positions of Long-Chain Picolinamides.

     Sinha, S. K.; Goswami, N.; Li, Y.; Maji, S.; Raja, D.; Sarala, A. S.; Guin, S.; Paton, R. S.; Maiti, D. ACS Catalysis 2024, DOI: 10.1021/acscatal.4c03126
187. Organocatalyzed Carbonylation of Alkyl Halides Driven by Visible Light.

     Liu, X.; Portela, B. S.; Wiedenbeck, A.; Chrisman, C. H.; Paton, R. S.; Miyake, G. M. Angew. Chem. Int. Ed. 2024, e202410928
188. Combined Synthetic, Spectroscopic, and Computational Insights Into a General Method for Photosensitized Alkene Aziridination.

     Meyer, A. R.; Popescu, M. V.; Sau, A.;  Damrauer, N. H.; Paton, R. S.; Yoon, T. P. ACS Catal. 2024, 14, 12310–12317
189. Dynamic Vertical Triplet Energies: A metric for predicting triplet energy transfer.

     Popescu, M. V.; Paton, R. S. Chem 2024, DOI: 10.1016/j.chempr.2024.07.001
190. Late-Stage “Benzenoid-to-Troponoid” Skeletal Modification of the Cephalotanes: Total Synthesis of Harringtonolide and Computational Analysis.

     Wiesler, S.; Sennari, G.;  Popescu, M. P.; Gardner, K. E.; Aida, K., Paton, R. S.; Sarpong. R. Nat. Commun. 2024, 15, 4125
191. A Deconstruction-Reconstruction Strategy for Pyrimidine Diversification.

     Uhlenbruck, B. J. H.; Josephitis, C. M.; Lescure, L.; Paton, R. S.; McNally, A. Nature 2024, 631, 87–93
192. Radical Chlorination of Non-Resonant Heterobenzylic C‒H Bonds and High-Throughput Diversification of Heterocycles.

     Golden, D. L.; Flynn, K. M.; Aikonen, S.; Kalyani, D.; Krska, S. W.; Paton, R. S.; Stahl, S. S. Chem. 2024, 10, 1593-1605

     • Neglected no longer: Selective C–H activation of the non-resonant C3 benzylic position of pyridine
193. Predicting Lewis Acidity: Machine Learning the Fluoride Ion Affinity of p-Block Atom-based Molecules.

     Sigmund, L. M.; Sowndarya, S. S. V.; Albers, A.; Erdmann, P.; Paton, R. S.; Greb, L. Angew. Chem. Int. Ed. 2024, DOI: 10.1002/anie.202401084
194. Mechanistic Investigation Reveals a Perylene-like Closed Shell Super-Photoreductant.

     Sau, A.; Pompetti, N. F.; Green, A.; Popescu, M. V.; Paton, R. S.; Miyake, G. M.; Damrauer, N. H. ACS Catal. 2024, 14, 2252–2263
195. Harnessing triaryloxonium ions for aryne generation.

     Smith, O.; Hindson, M.; Sreenithya, A.; Tataru, V.; Paton, R. S.; Burton, J. W.; Smith, M. D. Nat. Synth. 2024, 3, 58–66

     • Nature Synthesis: Oxonium ions for easy aryne chemistry
196. Bottom-Up Atomistic Descriptions of Top-Down Macroscopic Measurements: Computational Benchmarks for Hammett Electronic Parameters.

     Luchini, G.; Paton, R. S. ACS Phys. Chem. Au. 2024, 4, 259–267
197. Designing solvent systems in chemical processes using self-evolving solubility databases and graph neural networks.

     Kim, Y.; Jung, H.; Kumar, S.; Claiborne, A.; Paton, R. S; Kim, S. Chem. Sci. 2024, 15, 923–939

2023

166. The catalytic effects of active site conformational change in the allosteric activation of imidazole glycerol phosphate synthase.

     Klem, H.; Alegre-Requena, J. V.; Paton, R. S. ACS Catal. 2023, 13, 16249–16257.
167. Expansion of Bond Dissociation Prediction with Machine Learning to Medicinally and Environmentally Relevant Chemical Space.

     Sowndarya, S. S. V.; Kim, K.; Kim, S.; St. John, P. C.; Paton, R. S. Digit. Discov. 2023, 2, 1900-1910.
168. Electrochemical Modification of Polypeptides at Selenocysteine.

     Mackay, A. G.; Maxwell, J. W. C.; Bedding, M. J.; Kulkarni, S. S.; Byrne, S. A.; Kambanis, L.; Popescu, M. V.; Paton, R. S.; Malins, L.R.; Ashhurst, A. S.; Corcilius, L.; Payne, R. J. Angew. Chem. Int. Ed. 2023, 62, e202313037.
169. Fluorochemicals from fluorspar with a phosphate-enabled mechanochemical process bypassing HF.

     Patel, C.; André-Joyaux, E.; Leitch, J. A.; Martínez de Irujo-Labalde, J.; Ibba, F.; Struijs, J.; Ellwanger, M. A.; Paton, R. S.; Browne, D. L.; Pupo, G.; Aldridge, S.; Hayward, M. A.; Gouverneur, V. Science 2023, 381, 302-306
170. Iridium-Catalyzed Asymmetric Difunctionalization of C–C σ-Bonds Enabled by Ring Strained Boronate Complexes.

     Shen, H. C.; Popescu, M.V.; Wang, Z. S.; Lescure, L.; Noble, A.; Paton, R. S.; Aggarwal. V. K. J. Am. Chem. Soc. 2023, 145, 16508–16516
171. Pd-Catalyzed Asymmetric Amination of Enamines: Expedient Synthesis of Structurally Diverse N–C Atropisomers.
     Zhang, P.; Guo, C. Q.; Yao, W.; Lu, C. J.; Li, Y.; Paton, R. S.; Liu, R. R., ACS Catal. 2023, 13, 7680–7690
172. Experimental and computational studies of the production of 1,3-butadiene from bio-2,3-butanediol using silica-supported H3PO4 derivatives.

     Alegre-Requena, J. V.; Hafenstine, G. R.; Huo, X.; Guan, Y.; Stunkel, J.; Baddour, F. G.; Unocic, K. A.; Klein, B. C.; Davis, R. E.; Paton, R. S.; Vardon, D. R.; Kim, S. Chem.Eng. 2023, 466. 143346
173. Exploring Cuneanes as Benzene Isosteres and Energetic Materials: Scope and Mechanistic Investigations into Regioselective Rear-rangements from Cubanes.

     Son, J.Y.; Aikonen, S.; Morgan, N.; Harmata, A. S.; Sabatini, J. J.; Sausa, R.C.; Byrd, E. F. C.; Ess, D. H.; Paton, R. S.; Stephenson C. R. J. J. Am. Chem. Soc. 2023, 145, 16355–16364

     • Highlighted in OPRD
174. Regiodivergent Nucleophilic Fluorination under Hydrogen Bonding Catalysis: A Computational and Experimental Study.

     Horwitz, M. A.; Dürr, A. B.; Afratis, K.; Chen, Z.; Soika, J.; Christensen, K. E.; Fushimi, M.; Paton, R. S.; Gouverneur, V. J. Am. Chem. Soc. 2023, 145, 9708–9717
175. Metal-free arylation of benzothiophenes at C4 by activation as their benzothiophene S-oxides.

     Bisht, R.; Popescu, M.V.; He, Z.; Ibrahim, A. M.; Crisenza,G. E. M.; Paton, R. S.; Procter, D. J. Angew. Chem Int. Ed. 2023, e202302418
176. AQME: Automated Quantum Mechanical Environments for Researchers and Educators.

     Alegre-Requena, J. V.; Sowndarya, S. S. V.; Alturaifi, T.; Pérez-Soto, R.; Paton, R. S. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2023, e1663

     • Chemistry World: Open source software could deliver huge time savings for computational chemists
177. Control of stereogenic oxygen in a helically chiral oxonium ion.

     Smith, O.; Popescu, M. V.; Hindson, M. J.; Paton, R. S.; Burton, J. W.; Smith, M. D. Nature 2023, 615, 430–435

     • C&EN news: This new molecule owes its chirality to oxygen alone
     • Chemistry World: New example of molecular chirality discovered
     • Phys.org: Chemists synthesize and characterize novel helically chiral oxonium ion with a stereogenic oxygen atom center
     • OPRD Highlight
     • SynFacts Highlight
178. Catalytic enantioselective 6𝝿 photocyclization of acrylanilides.

     Jones, B.; Solon, P.; Popescu, M.; Du, J-Y.; Paton, R.; Smith, M. D. J. Am. Chem. Soc. 2023, 145, 171–178

     • ChemistryViews: Enantioselective Photocyclization of Acrylanilides

2022

153. Halogenation of the 3-position of pyridines through Zincke imine intermediates.

     Boyle, B. T.; Levy, J. N; de Lescure, L.; Paton, R. S.; McNally, A. Science 2022, 378, 773–779

     • C&EN: 2 new syntheses lead to elusive pyridine compounds
     • Science: Adding functions to pyridines
     • SynFacts Highlight
154. Site-Selective Photocatalytic Functionalization of Peptides and Proteins at Selenocysteine.

     Dowman, L. J.; Kulkarni, S. S.; Alegre-Requena, J. V.; Giltrap, A. M., Norman, A. R.; Sharma, A.; Gallegos, L. C.; Welegedara, A. P.; Watson, E. E.; Van Raad, D.; Huhmann, S.; Proschogo, N.; Patel, K.; Larance, M.; Becker, C. F. W.; Mackay, J. P.; Lakhwani, G.; Huber, T.; Paton, R. S.; Payne, R. J. Nat. Commun. 2022, 13, 6885

     • Nature Chemistry: Shining light on diselenide bonds
155. Mechanistic Studies on (3 + 2) Cycloaddition Reactions of Azides to Nitroolefins: A Computational and Kinetic Study.

     Kawamura, M. Y., Alegre-Requena, J. V., Barbosa, T. M.; Tormena, C. F.; Paton, R. S.; Ferreira, M. A. B, Chem. Eur. J. 2022, DOI: 10.1002/chem.202202294
156. Umpolung Synthesis of Pyridyl Ethers via Bi(V)-Mediated O‑Arylation of Pyridones.

     Ruffell, K.; Gallegos. L. C.; Ling, K. B.; Paton, R. S.; Ball, L. T, Angew. Chem. Int. Ed. 2022, DOI: 10.1002/anie.202212873
157. Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries.

     Sowndarya, S. S. V.; Law, J.; Tripp, C.; Duplyakin, D.; Skordilis, E.; Biagioni, D.; Paton, R. S.; St. John, P. C. Nat. Mach. Intell. 2022, 7, 720–730

     • Nature Reviews in Chemistry: Game changer for batteries
     • Nature Machine Intelligence: Reinforcement learning supercharges redox flow batteries
     • Tech Xplore: A molecular optimization framework to identify promising organic radicals for aqueous redox flow batteries
158. Expanding chemical space by para-C-H arylation of arenes.

     Maiti, S.; Li, Y.; Sasmal, S.; Guin, S.; Bhattacharya, T.; Lahiri, G.K.; Paton, R. S.; Maiti, D. Nat. Commun. 2022, 13, 3963
159. Mechanistic Studies Yield Improved Protocols for Base-Catalyzed anti-Markovnikov Alcohol Addition Reactions.

     Luo, C.; Alegre-Requena, J. V.; Sujansky, S. J.; Pajk, S.; Gallegos, L. C.; Paton, R. S.; Bandar, J. S. J. Am. Chem. Soc. 2022, 144, 9586–9596
160. [18F]Difluorocarbene for Positron Emission Tomography.

     Sap, J. B. S.; Meyer, C. F.; Ford, J.; Straathof, N. J. W.; Dürr, A. B.; Lelos, M. J.; Paisey, S. J.; Mollner, T. A.; Hell, S. A.; Trabanco, A.; Genicot, C.; am Ende, C. W.; Paton, R. S.; Tredwell, M.; Gouverneur, V. Nature 2022, 606, 102–108.
161. Asymmetric Azidation under Hydrogen Bonding Phase-Transfer Catalysis: A Combined Experimental and Computational Study.

     Wang, J.; Horwitz, M.; Dürr, A.; Ibba, F.; Pupo, G.; Gao, Y.; Ricci, P.; Christensen, K.; Pathak, T.; Claridge, T. W.; Lloyd-Jones, G.; Paton, R. S.; Gouverneur, V. J. Am. Chem. Soc. 2022, 144, 4572–4584
162. Reading and Erasing of the Phosphonium Analogue of Trimethyllysine by Epigenetic Proteins.

     Kamps, J. J. A. G.; Belle, R.; Poater, J.; Kumar, K.; Pieters, B. J. G. E.; Salah, E.; Brown, T.; Claridge, T. D. W.; Paton, R. S.; Bickelhaupt, F. M.; Kawamura, A.; Schofield, C. J.; Mecinović, J. Commun. Chem. 2022, 5, 27
163. Homologation of Electron-Rich Benzyl Bromide Derivatives via Diazo C–C Bond Insertion.
     Modak, A.; Alegre-Requena, J. V.; Lescure, L.; Rynders, K. J.; Paton, R. S.; Race, N. J. Am. Chem. Soc. 2022, 144, 86–92
164. Modeling catalysis in allosteric enzymes: Capturing conformational consequences.

     Klem, H.; McCullagh, M.; Paton, R. S. Top. Catal. 2022, 65, 165–186

2021

141. A Quantitative Metric for Organic Radical Persistence Using Thermodynamic and Kinetic Features.

     Sowndarya, S. S. V.; St. John, P. C.; Paton, R. S.Chem. Sci. 2021, 12, 13158-13166.
142. Real-time Prediction of 1H and 13C Chemical Shifts with DFT accuracy using a 3D Graph Neural Network.

     Guan, Y.; Sowndarya, S. S. V.; Gallegos, L. C.; St. John, P. C.; Paton, R. S. Chem. Sci. 2021, 12, 12012-12026.
143. Controlling Intramolecular Interactions in the Design of Selective, High-Affinity, Ligands for the CREBBP Bromodomain.

     Brand, M.; Clayton, J.; Moroglu, M. ; Schiedel, M.; Picaud, S.; Bluck, J. P.; Skwarska,A.; Chan, A. K. N.; Laurin, C. M. C.; Scorah, A. R.; See, L.; Rooney, T. P. C.; Fedorov, O.; Perell, G.; Cortopassi, W. A.; Christensen, K. E.; Cooper, R. I.; Paton, R. S.; Pomerantz, W. C. K.; Biggin, P. C.; Hammond, E. M.; Filippakopoulos, P.; Conway, S. J. J. Med. Chem. 2021, 64, 10102–10123
144. Reactions of NO3 with Aromatic Aldehydes: Gas phase Kinetics and Insights into the Mechanism of the reaction.

     Ren,Y.; Zhou, L.; Mellouki, A.; Daele, V.; Idir, M.; Brown, S.; Rusic, B.; Paton, R. S.; Ravishankara, A. R. Atmos. Chem. Phys. 2021, 21, 13537–13551.
145. Phosphorus-Mediated sp2-sp3 Couplings for Selective C–H Fluoroalkylation of Complex Azines.
     Zhang, X.; Nottingham, K. G.; Patel, C.; Alegre-Requena, J. V.; Levy, J. N.; Paton, R. S.; McNally, A. Nature 2021, 594, 217–222.
146. Mechanistic Investigation of Rh (I)-Catalyzed Asymmetric Suzuki-Miyaura Coupling with Racemic Allyl Halides.

     van Dijk, L.; Ardkhean, R.; Sidera, M.; Karabiyikoglu, S.; Sari, O.; Claridge, T. D. W.; Paton, R. S.; Fletcher, S. P. Nat. Catal. 2021, 4, 284–292
147. Importance of Engineered and Learned Molecular Representations in Predicting Organic Reactivity, Selectivity, and Chemical Properties.

     Gallegos, L. C.; Luchini, G.; St. John, P. C.; Kim, S.; Paton, R. S. Acc. Chem. Res. 2021, 54, 827–836
148. Asymmetric Total Synthesis and Determination of the Absolute Configuration of (+)-Srilankenyne via Sequence-sensitive Halogenations Guided by Conformational Analysis.

     Jang, H.; Kwak, S. Y.; Lee, D.; Alegre-Requena, J. V.; Kim, H.; Paton, R. S.; Kim, D. Org. Lett. 2021, 23, 1321–1326

2020

133. 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, 3762–3774
134. BIMP Catalyzed 1,3‐Prototropic Shift for the Highly Enantioselective Synthesis of Conjugated Cyclohexenones.

     Golec, J. C.; Carter, E. M.; Ward, J. W.; Whittingham, W. G.; Simón, L.; Paton, R. S.; Dixon, D. J. Angew. Chem. Int. Ed. 2020, 59, 17417–17422
135. Cofactor-independent pinacolase directs non-Diels-Alderase biogenesis of the Brevianamides.

     Ye, Y.; Du, L.; Zhang, X.; Newmister, S. A.; McCauley, M.; Alegre-Requena, J. V.; Zhang W.; Mu, S.; Minami, A.; Fraley, A. E.; Adrover-Castellano, M. L.; Carney, N.; Shende, V. K.; Oikawa, H.; Kato H.; Tsukamoto, S.; Paton, R. S.; Williams R. M.; , Sherman, D. H.; Li, S. Nat. Catal. 2020, 3, 497–506
136. Comparison of Molecular Recognition of Trimethyllysine and Trimethylthialysine by Epigenetic Reader Proteins.

     Hintzen, J. C. J.; Poater, J.; Kumar, K.; Al Temimi, A. H. K.; Pieters, B. J. G. E.; Paton, R. S.; Bickelhaupt, F. M.; Mecinović, J. Molecules 2020, 25, 1918
137. Effects of substituents X and Y on the NMR chemical shifts of 2-(4-X phenyl)-5-Y pyrimidines.

     Yuan, H.; Chen, P.-W.; Li, M.-Y.; Zhang, Y.; Peng, Z.-W.; Liu, W.; Paton, R. S.; Cao, C. J. Mol. Struct. 2020, 1204, 127489
138. Elucidating the chemical pathways responsible for the sooting tendency of 1 and 2- phenylethanol.

     Etz, B. D.; Fioroni, G. M.; Messerly, R. A.; Rahimi, M. J.; St. John, P. C.; Robichaud, D. J.; Christensen, E. D.; Beekley, B. P.; McEnally, C. S.; Pfefferle, L. D.; Xuan, Y.; Vyas, S.; Paton, R. S.; McCormick, R. L.; Kim, S. Combust. Inst. 2020
139. Enantiomerically enriched tetrahydropyridine allyl chlorides.

     Karabiyikoglu S. I.; Brethomé, A. V.; Palacin, T.; Paton, R. S.; Fletcher, S. P. Chem. Sci. 2020, 11, 4125-4130
140. GoodVibes: automated thermochemistry for heterogeneous computational chemistry data.

     Luchini, G.; Alegre-Requena, J. V.; Funes-Ardoiz, I.; Paton, R. S. F1000Research 2020, 9, 291
141. Hydrogen Bonding Phase-Transfer Catalysis with Ionic Reactants: Enantioselective Synthesis of beta-Fluoroamines.

     Roagna, G.; Ascough, D. M. H.; Ibba, F.; Fontana, A.; Christensen, K. E.; Misale, A.; Trabanco, A. A.; Paton, R. S.; Pupo, G.; Gouverneur. V. J. Am. Chem. Soc. 2020, 142, 14045–14051
142. Mechanism of biomolecular recognition of trimethyllysine by the fluorinated aromatic cage of KDM5A PHD3 finger.

     Pieters, B. J. G. E., Wuts, M. H. M., Poater, J.; Kumar, K.; White, P. B.; Kamps, J. J. A. G.; Sherman, W; Pruijn, G. J. M.; Paton, R. S.; Beuming, T.; Bickelhaupt, F. M.; Mecinović, J. Commun. Chem. 2020, 3, 69
143. Prediction of homolytic bond dissociation enthalpies for organic molecules at near chemical accuracy with sub-second computational cost.

     St John, P.; Guan, Y.; Kim, Y.; Kim, S.; Paton, R. S. Nat. Commun. 2020, 11, 2328

     • NREL Tool Quickly Provides Answers for Chemical Reactions
144. Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules.

     St John, P.; Guan, Y.; Kim, Y.; Etz, B. D.; Kim, S.; Paton, R. S. Scientific Data 2020, 7, 244
145. Selective Halogenation Using Designed Phosphine Reagents.

     Levy, J. N.; Alegre-Requena, J. V.; Liu, R.; Paton, R. S.; McNally, A. J. Am. Chem. Soc. 2020, 142, 11295–11305
146. Stereoretention in styrene heterodimerisation promoted by one-electron oxidants.

     Zhang, X.; Paton, R. S. Chem. Sci. 2020, 11, 9309–9324
147. Unconventional Reactivity of Ethynylbenziodoxolone (EBX) Reagents and Thiols: Scope and Mechanism.

     Liu, B. Alegre-Requena, J. V.; Paton, R. S.; Miyake, G. Chem. Eur. J. 2020, 26, 2386–2394
148. Visible light mediated heterocycle functionalization via a geometrically interrupted [2+2] cycloaddition.

     Popescu, M. V.; Mekereeya, A.; Alegre-Requena, J. V.; Paton, R. S.; Smith, M. D. Angew Chem. Int. Ed. 2020, 59, 23020–23024

2019

117. A Pyridine-Pyridine Cross-Coupling Reaction via Dearomatized Radical Intermediates.

     Koniarczyk, J. L.; Greenwood, J. W.; Alegre-Requena, J. V.; Paton, R. S.; McNally, A. Angew. Chem. Int. Ed. 2019, 58, 14882–14886
118. Biosynthesis of Providencin: Understanding Photochemical Cyclobutane Formation with Density Functional Theory.

     Tang, B.; Paton, R. S. Org. Lett. 2019, 21, 1243–1247
119. Conformational Effects on Physical-Organic Descriptors – the Case of Sterimol Steric Parameters.

     Brethomé, A. V.; Fletcher, S. P.; Paton, R. S. ACS Catal. 2019, 9, 2313–2323
120. Data-Mining the Diaryl (Thio) Urea Conformational Landscape: Understanding the Contrasting Behavior of Ureas and Thioureas with Quantum Chemistry.

     Luchini, G.; Ascough, D. M. H.; Alegre-Requena, J. V.; Gouverneur, V.; Paton, R. S. Tetrahedron (invited contribution) 2019, 75, 697–702
121. Enantioselective Rhodium-Catalysed Insertion of Trifluorodiazoethanes into Tin Hydrides.

     Hyde, S.; Veliks, J.; Ascough, D. M. H.; Szpera, R.; Paton, R. S.; Gouverneur, V. Tetrahedron (invited contribution) 2019, 75, 17-25
122. Frontier Molecular Orbital Effects Control the Hole-Catalyzed Racemization of Atropisomeric Biaryls.

     Tan, J.; Paton, R. S. Chem. Sci. 2019, 10, 2285-2289
123. Fungal Indole Alkaloid Biogenesis through Evolution of a Bifunctional Reductase/Diels-Alderase.

     Dan, Q.; Newmister, S. A.; Klas, K. R.; Fraley, A. E.; McAfoos, T. J.; Somoza, A. D.; Sunderhaus, J. D.; Ye, Y.; Shende, V. V.; Yu, F.; Sanders, J. N.; Brown, W. C.; Zhao, L.; Paton, R. S.; Houk, K. N.; Smith, J. L.; Sherman, D. H.; Williams, R. M. Nat. Chem. 2019, 11, 972–980
124. Hydrogen Bond Enabled Dynamic Kinetic Resolution of Axially Chiral Amides Mediated by a Chiral Counterion.

     Fugard, A.; Lahdenperä, A.; Mekareeya, A.; Tan, J.; Paton, R. S.; Smith, M. D. Angew. Chem. Int. Ed. 2019, 58, 2795-2798
125. Hydrogen Bonding Phase-Transfer Catalysis with Potassium Fluoride: Enantioselective Synthesis of Beta-Fluoroamines.

     Hydrogen Bonding Phase-Transfer Catalysis with Potassium Fluoride: Enantioselective Synthesis of Beta-Fluoroamines. Pupo, G.; Vicini, A. C. Ascough, D. M. H.; Ibba, F.; Christensen, K. E.; Thompson, A. L.; Brown, J. M.; Paton, R. S.; Gouverneur, V. J. Am. Chem. Soc. 2019, 141, 2878–2883
126. Hydrogen-Bond Dependent Conformational Switching: a Computational Challenge from Experimental Thermochemistry.

     Luccarelli, J.; Paton, R. S. J. Org. Chem. 2019, 84, 613–621
127. Iterative Arylation of Amino Acids and Aliphatic Amines Via Delta-C(Sp3)−H Activation: Experimental and Computational Exploration.

     Guin, S.; Dolui, P.; Zhang, X.; Paul, S.; Singh, V. K.; Pradhan, S.; Chandrashekar, H. B.; Anjana, S. S.; Paton, R. S.; Maiti, D.Angew. Chem. Int. Ed. 2019, 131, 5689–5694
128. Non‐Hydrolytic Beta‐Lactam Antibiotic Fragmentation by L,D‐Transpeptidases and Serine B‐Lactamase Cysteine Variants.

     Lohans, C. T.; Chan, H. T. H.; Malla, T. R. Kumar, K.; Kamps, J. J. A. G.; McArdle, D. J. B.; van Groesen, E.; de Munnik, M.; Tooke, C. L.; Spencer, J.; Paton, R. S. Brem, J.; Schofield, C. J. Angew. Chem. Int. Ed. 2019, 131, 2012–2016
129. 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.; Maity, S.; Paul, N.; Paton, R. S.; Maiti, D. Angew. Chem. Int. Ed. 2019, 58, 10353–10360
130. Retooling Asymmetric Conjugate Additions for Sterically Demanding Substrates with an Iterative Data-Driven Approach.

     Brethomé, A. V.; Paton, R. S.; Fletcher, S. P. ACS Catal. 2019, 9, 7179–7187
131. Structure Determination of a Chloroenyne from Laurencia Majuscula Using Computational Methods and Total Synthesis.

     Shepherd, E. D.; Dyson, B. S.; Hak, W. E.; Nguyen, Q. N. N.; Lee, M.; Kim, M. J.; Sohn, T.-I.; Kim, D.; Burton, J. W.; Paton, R. S. J. Org. Chem. 2019, 84, 4971–4991
132. Synthesis, Characterization, and Reactivity of Complex Tricyclic Oxonium Ions, Proposed Intermediates in Natural Product Biosynthesis.

     Chan, H. S. S.; Nguyen, Q. N. N.; Paton, R. S.; Burton, J. W. J. Am. Chem. Soc. 2019, 141, 15951–15962

     • Nature Reviews in Chemistry: Tricyclic oxonium tamed 

2018

101. A New Mechanism for Beta-Lactamases: Class D Enzymes Degrade 1-Beta-Methyl Carbapenems via Lactone Formation.

     Lohans, C. T.; van Groesen, E.; Brem, J.; Kumar, K.; Paton, R. S.; Schofield, C. J. Angew. Chem. Int. Ed. 2018, 57, 1282–1285
102. Asymmetric Nucleophilic Fluorination Under Hydrogen Bonding Phase Transfer Catalysis.

     Pupo, G.; Ibba, F.; Ascough, D. M. H.; Vicini, A. C.; Ricci, P.; Christensen, K.; Morphy, J. R.; Brown, J. M.; Paton, R. S.; Gouverneur, V. Science 2018, 360, 638–642
103. Asymmetric Total Syntheses and Structure Confirmation of Chlorofucins and Bromofucins.

     Kim, B.; Sohn, T.; Kim, D.; Paton, R. S. Chem. Eur. J. 2018, 24, 2634–2642
104. Asymmetric Total Synthesis and Structure Confirmation of (+)-(3e)-Isolaurefucin Methyl Ether.

     Sohn, T.-I.; Kim, B.; Kim, D.; Paton, R. S. Heterocycles 2018, 97, 179–191
105. Bifunctional Iminophosphorane Catalysed Enantioselective Sulfa-Michael Addition of Alkyl Thiols to Alkenyl Benzimidazoles.

     Formica, M.; Sorin, G.; Farley, A. J. M.; Diaz, J.; Paton, R. S.; Dixon, D. J. Chem. Sci. 2018, 9, 6969–6974
106. Catalytic Enantio‐and Diastereoselective Mannich Addition of TosMIC To Ketimines.

     Franchino, A. Chapman, J.; Funes-Ardoiz, I.; Paton, R. S.; Dixon, D. J. Chem. Eur. J. 2018, 24, 17660–17664
107. Cation–Pi Interactions in Protein-Ligand Binding: Theory and Data-Mining Reveal Different Roles for Lysine and Arginine.

     Kumar, K.; Woo, S. M.; Siu, T.; Cortopassi, W. A.; Duarte, F.; Paton, R. S. Chem. Sci. 2018, 9, 2655–2665
108. Direct Sulfonylation of Anilines Mediated by Visible Light.

     Johnson, T. C.; Elbert, B. L.; Farley, A. J. M.; Gorman, T. W.; Genicot, C.; Lallemand, B.; Pasau, P.; Flasz, J.; Castro, J. L.; MacCoss, M.; Dixon, D. J.; Paton, R. S.; Schofield, C. J.; Smith, M. D.; Willis, M. C. Chem. Sci. 2018, 9, 629–633
109. Dynamic Intermediates in the Radical Cation Diels-Alder Cycloaddition: Lifetime and Suprafacial Stereoselectivity.

     Tan, J.; Hirvonen, V.; Paton, R. S. Org. Lett. 2018, 20, 2821–2825
110. Experimental and Theoretical Insight into the Soot Tendencies of the Methylcyclohexene Isomers.

     Kim, S.; Fiorinia, M. Park, J.-W.; Robichaud, D. J.; Dhrubajyoti, D. D.; St. John, P. C.; Lu, T.; McEnally, C.; Pfefferle, L. D.; Paton, R. S.; Foust, T. D.; McCormick, R. L. Proc. Combust. Inst. 2019, 37, 1083–1090
111. Experimental and Theoretical Study of Oxidative Stability of Alkylated Furans Used as Gasoline Blend Components.

     Christensen, E.; Fioroni, G. M.; Kim, S.; Fouts, L.; Gjersing, E.; Paton, R. S.; McCormick, R. Fuel 2018, 212, 576–585
112. Formation of quaternary centres by copper catalysed asymmetric conjugate addition to β-substituted cyclopentenones with the aid of a quantitative structure–selectivity relationship.

     Ardkhean, R.; Mortimore, M.; Paton, R. S.; Fletcher. S. P. Chem. Sci. 2018, 9, 2628–2632
113. Heterobiaryl Synthesis by Contractive C–C Coupling Via P(V) Intermediates.

     Hilton, M. C.; Zhang, X.; Boyle, B. T.; Alegre-Requena, J. V.; Paton, R. S.; McNally, A. Science 2018, 62, 799–804
114. Post-Translational Site-Selective Protein Alpha-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
115. Recognition of Shorter and Longer Trimethyllysine Analogues by Epigenetic Reader Proteins.

     Al Temimi, A. H. K.; Belle, R.; Kumar, K.; Poater, J.; Betlem, P.; Pieters, B. J. G. E.; Paton, R. S.; Bickelhaupt, F. M.; Mecinović, J. Chem. Commun. 2018, 54, 2409–2412
116. Selectivity in Transition Metal-Catalyzed Cyclizations: Insights from Experiment and Theory.

     Anderson, E. A.; Paton, R. S. CHIMIA 2018, 72, 614–620
117. Stereospecific 1,3-H Transfer of Indenols Proceeds Via Persistent Ion-Pairs Anchored by NH−Pi Interactions.

     Ascough, D. M. H.; Duarte, F.; Paton, R. S. J. Am. Chem. Soc. 2018, 140, 16740–16748
118. The True Catalyst Revealed: the Intervention of Chiral Ca and Mg Phosphates in Brønsted Acid Promoted Asymmetric Mannich Reactions.

     Simón, L.; Paton, R. S. J. Am. Chem. Soc. 2018, 140, 5412–5420

2017

83. Adenosine Monophosphate Binding Stabilizes the KTN Domain of the Shewanella Denitrificans Kef Potassium Efflux System.

    Pliotas, C.; Grayer, S. C.; Ekkerman, S.; Chan, A. K. N.; Healy, J.; Marius, P.; Bartlett, W.; Khan, A.; Cortopassi, W. A.; Chandler, S. A.; Rasmussen, T.; Benesch, J. L. P.; Paton, R. S.; Claridge, T. D. W.; Miller, S.; Booth, I. R.; Naismith, J. H.; Conway, S. J. Biochemistry 2017, 56, 4219–4234
84. Asymmetric Induction in C-Alkylation of Tropane-Derived Enamines: Congruence Between Computation and Experiment.

    Li, Y.; Jackson, K. E.; Charlton, A.; Le Neve-Foster, B.; Khurshid, A.; Rudy, H.-K. A.; Thompson, A. L.; Paton, R. S.; Hodgson, D. M. J. Org. Chem. 2017, 82, 10479–10488
85. C−H Cyanation of 6-Ring N-Containing Heteroaromatics.

    Elbert, B. L.; Farley, Gorman, T. W.; Johnson, T. C.; Genicot, C.; Lallemand, B.; Pasau, P.; Flasz, J.; Castro, J. L.; MacCoss, M.; Paton, R. S.; Schofield, C. J.; Smith, M. D.; Willis, M. C.; Dixon, D. J. Chem. Eur. J. 2017, 23, 14733–14737
86. Construction of 6,10-Syn- and Anti-2,5-Dioxabicyclo[2.2.1]Heptane Skeletons via Oxonium Ion Formation-Fragmentation: Prediction of Structure of (E)-Ocellenyne by NMR Calculation.

    Jeong, D.; Sohn, T.-I.; Kim, J. Y.; Kim, G.; Kim, D.; Paton, R. S. Org. Lett. 2017, 19, 6252–6255
87. Correlating Reactivity and Selectivity to Cyclopentadienyl Ligand Properties in Rh(III)-Catalyzed C−H Activation Reactions — An Experimental and Computational Study.

    Piou, T.; Romanov-Michailidis, F.; Romanova-Michaelides, M.; Jackson, K. E.; Semakul, N.; Taggart, T. D.; Newell, B. S.; Rithner, C. D.; Paton, R. S.; Rovis, T. J. Am. Chem. Soc. 2017, 39, 1296–1310
88. Detailed Mechanistic Studies on Palladium-Catalyzed Selective C−H Olefination With Aliphatic Alkenes − a Significant Influence of Proton Shuttling.

    Deb, A.; Hazra, A.; Peng, Q.; Paton, R. S.; Maiti, D. J. Am. Chem. Soc. 2017, 139, 763–775
89. Divergent Photocyclization/1,4-Sigmatropic Rearrangements for the Synthesis of Sesquiterpenoid Derivatives.

    Gorobets, E.; Wong, N. E.; Paton, R. S.; Derksen, D. J. Org. Lett. 2017, 19, 484–487
90. Dual Gold‐Catalyzed Three‐Component Reaction: Efficient Synthesis of Indene‐Fused Esters.

    Yu, C.; Ma, X.; Chen, B.; Tang, B.; Paton, R. S.; Zhang, G. Eur. J. Org. Chem. 2017, 11, 1561–1565
91. Enantioselective Conjugate Addition Catalyzed by a Copper-Phosphoramidite Complex: Computational and Experimental Exploration of Asymmetric Induction.

    Ardkhean, R.; Roth, P. M. C.; Maksymowicz, R. M.; Curran, A.; Peng, Q.; Paton, R. S.; Fletcher, S. P. ACS Catal. 2017, 7, 6729–6737
92. Enantioselective Silver and Amine Cocatalyzed Desymmetrizing Cycloisomerization of Alkyne-Linked Cyclohexanones.

    Manzano, R.; Datta, S.; Paton, R. S.; Dixon, D. J. Angew. Chem. Int. Ed. 2017, 56, 5834–5838
93. Heptamethyl Indenyl (Ind) Enables Diastereoselective Benzamidation of Cyclopropenes via Rh(III)-Catalyzed C−H Activation.

    Semakul, N.; Jackson, K. E.; Paton, R. S.; Rovis, T. Chem. Sci. 2017, 8, 1015–1020.
94. Investigating D-Lysine Stereochemistry for Epigenetic Methylation, Demethylation and Recognition.

    Belle, R.; Al Temimi, A. H. K.; Kumar, K.; Pieters, B. J. G. E.; Dunford, J.; Tumber, A.; Johansson, C.; Brown, T.; Schofield, C. J.; Hopkinson, R. J.; Paton, R. S.; Kawamura, A.; Mecinović, J. Chem. Commun. 2017, 53, 13264–13267
95. Mechanistic Insight into Palladium-Catalyzed Cycloisomerization: a Combined Experimental and Theoretical Study.

    Mekareeya, A.; Walker, P. R.; Couce-Rios, A.; Campbell, C. D.; Steven, A.; Paton, R. S.; Anderson, E. A. J. Am. Chem. Soc. 2017, 139, 10104–10114
96. Molecular Recognition in Asymmetric Counteranion Catalysis: Understanding Chiral Phosphate-Mediated Desymmetrization.

    Duarte, F.; Paton, R. S. J. Am. Chem. Soc. 2017, 139, 8886–8896
97. Phosphazene Catalyzed Addition to Electron-Deficient Alkynes: the Importance of Nonlinear Allenyl Intermediates Upon Stereoselectivity.

    Simón, L.; Paton, R. S. J. Org. Chem. 2017, 82, 3855–3863
98. Structural and Stereoelectronic Insights into Oxygenase Catalyzed Formation of Ethylene from 2-Oxoglutarate.

    Zhang, Z.; Smart, T. J.; Choi, H.; Hardy, F.; Lohans, C. T.; Abboud, M. I.; Richardson, M. S. W.; Paton, R. S.; McDonough, M. A.; Schofield, C. J. Proc. Nat. Acad. Sci. 2017, 4667–4672
99. Total Synthesis of (−)-Himalensine A.

    Shi, H.; Michaelides, I.; Darses, B.; Jakubec, P.; Nguyen, Q. N.; Paton, R. S.; Dixon, D. J. J. Am. Chem. Soc. 2017, 139, 17755–17758
100. Visible Light Photocatalysis of 6 Pi-Heterocyclization.

     Münster, N.; Parker, N. A.; van Dijk, L.; Paton, R. S.; Smith, M. D. Angew. Chem. Int. Ed. 2017, 56, 9468–9472

2016

65. A Counterion-Directed Approach to the Diels-Alder Paradigm: Cascade Synthesis of Tricyclic Fused Cyclopropanes.

    Kiss, E.; Campbell, C. D.; Driver, R. W.; Jolliffe, J. D.; Lang, R.; Sergieiva, T.; Okovytyy, S.; Paton, R. S.; Smith, M. D. Angew. Chem. Int. Ed. 2016, 55, 13813–13817
66. Catalytic Control in Cyclizations: from Computational Mechanistic Understanding to Selectivity Prediction.

    Peng, Q.; Paton, R. S. Acc. Chem. Res. 2016, 49, 1042–1051
67. Cation–Pi Interactions in CREBBP Bromodomain Inhibition: An Electrostatic Model for Small-Molecule Binding Affinity and Selectivity.

    Cortopassi, W. A.; Kumar, K.; Paton, R. S. Org. Biomol. Chem. 2016, 14, 10926–10938
68. Computing Organic Stereoselectivity – from Concepts to Quantitative Calculations and Predictions.

    Peng, Q.; Duarte, F.; Paton, R. S. Chem. Soc. Rev. 2016, 45, 6093–6107
69. Development of a True Transition State Force Field (TTSFF) from Quantum Mechanical Calculations.

    Madarász, A.; Berta, D.; Paton, R. S. J. Chem. Theor. Comput. 2016, 12, 1833–1844
70. Furan Production from Light Oxygenates in HZSM-5.

    Kim, S.; Evans, T. J.; Mukarakate, C.; Bu, L.; Beckham, G. T.; Nimlos, M. R.; Paton, R. S.; Robichaud, D. J. ACS Sustain. Chem. Eng. 2016, 4, 2615–2623
71. Investigations on Recyclization and Hydrolysis in Avibactam Mediated Serine B-Lactamase Inhibition.

    Choi, H.; Paton, R. S.; Park, H.; Schofield, C. J. Org. Biomol. Chem. 2016, 14, 4116–4128
72. Mechanisms of Histone-Modifying and Reading Enzymes: the Role of the Protein Environment from a Computational Perspective.

    Cortopassi, W. A.; Kumar, K.; Duarte, F.; Pimentel, A. S.; Paton, R. S. J. Mol. Graph. Model. 2016, 67, 69–84
73. QM/MM study on the enantioselectivity of spiroacetalization catalysed by an imidodiphosphoric acid catalyst: how confinement works.

    Simón, L.; Paton, R. S. Org. Biomol. Chem. 2016, 14, 3031–3039
74. Synthesis of Malhamensilipin a Exploiting Iterative Epoxidation/Chlorination: Experimental and Computational Analysis of Epoxide-Derived Chloronium Ions.

    Saska, J.; Lewis, W.; Paton, R. S.; Denton, R. Chem. Sci. 2016, 7, 7040–7049
75. Unravelling Innate Substrate Control in Site-Selective Palladium-Catalyzed C–H Heterocycle Functionalization.

    Choi, H.; Min, M.; Peng, Q.; Kang, D.; Paton, R. S.; Hong, S. Chem. Sci. 2016, 7, 3900–3909

2015

54. Alpha- and Alpha’-Lithiation–Electrophile Trapping of N-Thiopivaloyl and N-tert-Butoxythiocarbonyl Α-Substituted Azetidines: Rationalization of the Regiodivergence Using NMR and Computation.

    Jackson, K. E.; Mortimer, C. L.; Odell, B.; McKenna, J. M.; Claridge, T. D. W.; Paton, R. S.; Hodgson, D. M. J. Org. Chem. 2015, 80, 9838–9846
55. Catalytic Enantioselective Synthesis of Indanes via Cation-Directed 5-Endo-Trig Cyclization.

    Johnston, C. P.; Kothari, A.; Sergeieva, T.; Okovytyy, S. I.; Jackson, K. E.; Paton, R. S.; Smith, M. D. Nat. Chem. 2015, 7, 171–177
56. Computational Ligand Design in Enantio- and Diastereoselective Ynamide [5+2] Cycloisomerizations.

    Straker, R.; Peng, Q.; Mekareeya, A.; Paton, R. S.; Anderson, E. A. Nat. Commun. 2015, 7, 10109
57. Coordination Diversity in Hydrogen-Bonded Homoleptic Fluoride–Alcohol Complexes Modulates Reactivity.

    Engle, K. M.; Pfeifer, L.; Pidgeon, G. W.; Giuffredi, G. T.; Thompson, A. L.; Paton, R. S.; Brown, J. M.; Gouverneur, V. Chem. Sci. 2015, 6, 5293–5302
58. Dioxygen Binding in the Active Site of Histone Demethylase JMJD2A and the Role of Protein Environment.

    Cortopassi, W. E.; Simion, R. A.; Hornsby, C. E.; Costa Franca, T. C.; Paton, R. S. Chem. Eur. J. 2015, 21, 18983–18992
59. Enantioselective Desymmetrization of Prochiral Cyclohexanones via Organocatalytic Intramolecular Michael Additions To A,B-Unsaturated Esters.

    Gammack-Yamagata, A. D.; Datta, S.; Jackson, K. E.; Stegbauer, L.; Paton, R. S.; Dixon, D. J. Angew. Chem. Int. Ed. 2015, 127, 4981–4985
60. Ethanol Dehydration in HZSM-5 Studied by Density Functional Theory: Evidence for a Concerted Processes.

    Kim, S.; Robichaud, D. J.; Beckham, G. T.; Paton, R. S.; Nimlos, M. R. J. Phys. Chem. A 2015, 119, 3604–3614
61. Origins of Asymmetric Phosphazene Organocatalysis: Computations Reveal a Common Mechanism for Nitro- and Phospho-Aldol Additions.

    Simón, L.; Paton, R. S. J. Org. Chem. 2015, 80, 2756–2766
62. Role of Hydrogen Bonding Acceptors in Organo-Enamine Catalysis.

    Han, J.; Zhichao Lu, Z.; Flach, A. L.; Paton, R. S.; Hammond, G. B.; Xu, B. Chem. Eur. J. 2015, 21, 11687–11691
63. Small Molecule Inhibitors of Bromodomain-Acetyl-Lysine Interactions.

    Brand, M.; Measures, A.; Wilson, B.; Cortopassi, W. A.; Alexander, R.; Hoss, M.; Hewings, D. S.; Paton, R. S.; Conway, S. J. ACS Chem. Bio. 2015, 10, 22–39
64. Substrate-Controlled Asymmetric Total Syntheses of Microcladallenes A, B and C.

    Sohn, T.-I.; Kim, D.; Paton, R. S. Chem. Eur. J. 2015, 21, 15988–15997
65. Thermal and Photochemical Mechanisms for Cyclobutane Formation In Bielschowskysin Biosynthesis.

    Tang, B.; Simion, R. A.; Paton, R. S. Synlett 2015, 26, 501–507

2014

42. A Mechanistic Investigation of Acid-Catalyzed Cleavage of Aryl-Ether Linkages: Implications For Lignin Depolymerization In Acidic Environments.

    Sturgeon, M. R.; Kim, S.; Lawrence, K.; Paton, R. S.; Chmely, S. C.; Nimlos, M. R.; Foust, T. D.; Beckham, G. T. ACS Sustain. Chem. Eng. 2014, 2, 472–485
43. A Series of Potent CREBBP Bromodomain Ligands Reveals an Induced Fit Pocket Stabilized by a Cation-Pi Interaction.

    Rooney, T. P. C.; Filippakopoulos, P.; Fedorov, O.; Picaud, S.; Cortopassi, W. A.; Hay, D. A.; Martin, S.; Tumber, A.; Rogers, C. M.; Philpott, M.; Wang, M.; Thompson, A. L.; Heightman, T. D.; Pryde, D. C.; Cook, A.; Paton, R. S.; Müller-Knapp, S.; Knapp, S.; Brennan, P. E.; Conway, S. J. Angew. Chem. Int. Ed. 2014, 126, 6240–6244
44. Asymmetric Total Synthesis of (+)-Bermudenynol, a C15 Laurencia Metabolite With a Vinyl Chloride-Containing Oxocene Skeleton.

    Kim, G.; Sohn, T.-I.; Kim, D.; Paton, R. S. Angew. Chem. Int. Ed. 2014, 53, 272–276
45. Dissecting Non-Covalent Interactions In Oxazaborolidinium Catalyzed Cycloadditions of Maleimides.

    Paton, R. S. Org. Biomol. Chem. 2014, 12, 1717–1720
46. Intramolecular Diels-Alder Reactions of Cycloalkenones: Stereoselectivity, Lewis Acid Influence and Halogen Effects.

    Pham, H.; Paton, R. S.; Ross, A. G.; Danishefsky, S. J.; Houk, K. N. J. Am. Chem. Soc. 2014, 136, 2397–2403
47. Ligand Bite Angle-Dependent Palladium-Catalyzed Cyclization of Propargylic Carbonates To 2-Alkynyl Azacycles Or Cyclic Dienamides.

    Daniels, D. S. B.; Jones, A. S.; Thompson, A. L.; Paton, R. S.; Anderson, E. A. Angew. Chem. Int. Ed. 2014, 53, 1915–1920
48. Natural Product Biosynthesis: It’s All Downhill from Here.

    Hornsby, C. E.; Paton, R. S. Nat. Chem. 2014, 6, 88–89
49. Phase‐Transfer‐Catalysed Synthesis of Pyrroloindolines and Pyridoindolines by a Hydrogen‐Bond‐Assisted Isocyanide Cyclization Cascade.

    Knipe, P. C.; Gredičak, M.; Cernijenko, A.; Paton, R. S.; Smith, M. D. Chem. Eur. J. 2014, 11, 3005–3009
50. Quantum Mechanical Calculations Suggest That Lytic Polysaccharide Monooxygenases Employ a Copper-Oxyl, Oxygen-Rebound Mechanism.

    Kim, S.; Sandgren, M.; Paton, R. S.; Beckham, G. T. Proc. Nat. Acad. Sci. 2014, 111, 149–154

2013

33. C-Alkylation of Chiral Tropane- and Homotropane-Derived Enamines.

    Hodgson, D. M.; Charlton, A.; Paton, R. S.; Thompson, A. S. J. Org. Chem. 2013, 8, 1508–1518
34. Computational Organic Chemistry.

    Jackson, K.; Jaffar, S.; Paton, R. S. Annu. Rep. Prog. Chem., Sect. B, 2013, 109, 235–255
35. Diels-Alder Reactivities of Strained and Unstrained Cycloalkenes With Normal and Inverse-Electron-Demand Dienes: Activation Barriers and Distortion/Interaction Analysis.

    Liu, F.; Paton, R. S.; Kim, S.; Liang, Y.; Houk, K. N. J. Am. Chem. Soc. 2013, 135, 15642–15649
36. Enhanced Reactivity In Dioxirane C-H Oxidations Via Strain Release: a Computational and Experimental Study.

    Zhou, L; Paton, R. S.; Eschenmoser, A.; Newhouse, T. R.; Baran, P. S.; Houk, K. N. J. Org. Chem. 2013, 78, 4037–404
37. Mechanistic Investigations On the Enantioselective Conia-Ene Reaction Catalyzed by Cinchona-Derived Amino Urea Pre-Catalysts and Cu(I).

    Sladojevich, F.; Fuentes de Arriba, A. L.; Yang, T.; Ferrali, A.; Paton, R. S.; Dixon, D. J. Chem. Eur. J. 2013, 19, 14286–14295
38. Mechanistic Study of a Ru-Xantphos Catalyst For Tandem Alcohol Dehydrogenation and Reductive Aryl-Ether Cleavage.

    Chmely, S. C.; Kim, S. C.; Ciesielski, P. N.; Jiménez-Osés, G.; Paton, R. S.; Beckham, G. T. ACS Catal. 2013, 3, 963–974
39. Rapid Cross Metathesis For Protein Modifications Via Chemical Access To Se-Allyl Selenocysteine In Proteins.

    Lin, Y. A.; Boutureira, O.; Lercher, L.; Bhushan, B.; Paton, R. S.; Davis, B. G. J. Am. Chem. Soc. 2013, 135, 12156–12159
40. Structure Reassignment of Laurefurenynes a and B by Computation and Total Synthesis.

    Shepherd, D. J.; Broadwith, P. A.; Dyson, B. S.; Paton, R. S.; Burton, J. W. Chem. Eur. J. 2013, 19, 12644–12648
41. Synthesis of Cyclic A-Aminophosphonates Through Copper Catalyzed Enamine Activation.

    Han, J.; Paton, R. S.; Xu, B.; Hammond, G. B. Synthesis 2013, 45, 463–470

2012

24. An Efficient Computational Model to Predict the Synthetic Utility of Heterocyclic Arynes.

    Goetz, A. E.; Bronner, S. M.; Cisneros, J.; Melamed, J.; Paton, R. S.; Houk, K. N.; Garg, N. K. Angew. Chem. Int. Ed. 2012, 51, 2758–2762
25. Concise Substrate-Controlled Asymmetric Total Syntheses of Dioxa- Bicyclic Marine Natural Products With 2,10-Dioxabicyclo-[7.3.0]Dodecene and 2,9-Dioxabicyclo[6.3.0]Undecene Skeletons.

    Kim, M. J.; Sohn, T.-I.; Kim, D.; Paton, R. S.; J. Am. Chem. Soc. 2012, 34 , 20178–20188
26. Dinuclear Palladium Complexes – Precursors or Catalysts?.

    Paton, R. S.; Brown, J. M. Angew. Chem. Int. Ed. 2012, 51, 10448–10450
27. Enzymatic Catalysis of Anti-Baldwin Ring-Closure in Polyether Biosynthesis.

    Hotta, K.; Chen, X.; Paton, R. S.; Minami, A.; Li, H. Swaminathan, K. T.; Mathews, I. I.; Watanabe, K.; Oikawa, H.; Houk, K. N.; Kim, C. Y. Nature 2012, 483, 355–358
28. Unusual Base-Induced Rearrangement of Exo-9-Oxabicyclo[4.2.1]Non-7-Ene Oxide To Exo-8-Hydroxybicyclo[3.3.0]Octan-2-One.

    Hodgson, D. M.; Stent, M. A. H.; Paton, R. S.; Wilson, F. X. Heterocycles (Albert Padwa Birthday Issue) 2012, 84, 625–635

2011

19. A Stereoselective Total Synthesis of (±)-Tormesol.

    Kim, H.; Bae, H.; Kim, S.; Kim, D.; Lee, D.; Paton, R. S. Tetrahedron (Gilbert Stork Special Issue) 2011, 67, 10017–10025
20. Computational Study of Bond Dissociation Enthalpies For a Large Range of Native and Modified Lignins.

    Kim, S.; Chmely, S. C.; Nimlos, M. R.; Bomble, Y. J.; Foust, T. D.; Paton, R. S.; Beckham, G. T. J. Phys. Chem. Lett. 2011, 2, 2846–2852
21. Experimental Diels-Alder Reactivities of Cycloalkenones and Cyclic Dienes Explained Through Transition State Distortion Energies.

    Paton, R. S.; Kim, S.; Ross, A. G.; Danishefsky, S. J.; Houk, K. N. Angew. Chem. Int. Ed. 2011, 50, 10366–10368
22. Gold-Catalyzed Intramolecular Oxygen Transfer Reactions of 2-Alkynyl-1,5-Diketones: Expansion and Mechanistic Investigations On a Novel [4+2] Cycloaddition.

    Liu, L.; Malhotra, D.; Jin, Z.; Paton, R. S.; Houk, K. N.; Hammond, G. B. Chem. Eur. J. 2011, 17, 10690–10699
23. Unravelling the Mechanism of Cascade Reactions of Zincke Aldehydes.

    Paton, R. S.; Steinhardt, S. E.; Vanderwal, C. D.; Houk, K. N. J. Am. Chem. Soc. 2011, 133, 3895–3905

2010

14. Indolyne and Aryne Distortions and Nucleophilic Regioselectivities.

    Cheong, P. H. Y.; Paton, R. S.; Bronner, S. M.; Im, G. Y.; Garg, N. K.; Houk, K. N. J. Am. Chem. Soc. 2010, 132, 1267–1269
15. Indolyne Experimental and Computational Studies: Synthetic Applications and Origins of Selectivities of Nucleophilic Additions.

    Im, G.-Y. J.; Bronner, S. M.; Goetz, A. E.; Paton, R. S.; Cheong, P.-H. Y.; Houk, K. N. Garg, N. K. J. Am. Chem. Soc. 2010, 132, 17933–17944
16. Origins of Regioselectivity of Diels−Alder Reactions For the Synthesis of Bisanthraquinone Antibiotic BE-43472B A.

    Hayden, A. E.; Paton, R. S.; Becker, J.; Lim, Y. H.; Nicolaou, K. C.; Houk, K. N. J. Org. Chem. 2010, 75, 922–928
17. Origins of Stereoselectivity In the Trans-Diels-Alder Paradigm.

    Paton, R. S.; Mackey, J. L.; Kim, W.H.; Lee, J. H.; Danishefsky, S. J.; Houk, K. N. J. Am. Chem. Soc. 2010, 132, 9335–9340
18. The [4+2], Not [2+2], Mechanism Occurs in the Gold-Catalyzed Intramolecular Oxygen Transfer Reaction of 2-Alkynyl-1,5-Diketones.

    Liu, L.-P.; Malhotra, D.; Paton, R. S.; Houk, K. N.; Hammond, G. B. Angew. Chem. Int. Ed. 2010, 49, 9132–9135

2009

9. Gold(I)-Catalyzed Intermolecular Hydroalkoxylation of Allenes: a DFT Study.

   Paton, R. S.; Maseras, F. Org. Lett. 2009, 11, 2237–2240
10. Hydrogen Bonding and Pi-Stacking: How Reliable Are Force Fields? A Critical Evaluation of Force Field Descriptions of Non-Bonded Interactions.

    Paton, R. S.; Goodman, J. M. J. Chem. Inf. Model. 2009, 49, 944–955
11. Mechanistic Insights Into the Catalytic Asymmetric Allylboration of Ketones: Bronsted Or Lewis Acid Activation?.

    Paton, R. S.; Goodman, J. M.; Pellegrinet, S. C. Org. Lett. 2009, 11, 37–40

2008

6. 1,5-Anti Stereocontrol In the Boron-Mediated Aldol Reactions of Beta-Alkoxy Methyl Ketones: the Role of the Formyl Hydrogen Bond.

   Paton, R. S.; Goodman, J. M. J. Org. Chem. 2008, 73, 1253–1263
7. A DFT Study of the Asymmetric Alkenylation of Enones Catalyzed by Binapthols.

   Paton, R. S.; Goodman, J. M.; Pellegrinet, S. C. J. Org. Chem. 2008, 73, 5078–5089
8. Stereostructure Assignment of Flexible Five-Membered Rings by GIAO 13C NMR Calculations: Prediction of the Stereochemistry of Elatenyne.

   Smith, S. G.; Paton, R. S.; Burton, J. W.; Goodman, J. M. J. Org. Chem. 2008, 73, 4053–4062

2007

3. Enantioselectivity In the Boron Aldol Reactions of Methyl Ketones.

   Goodman, J. M.; Paton, R. S. Chem. Commun. 2007, 2124–2126
4. Exploration of the Accessible Chemical Space of Acyclic Alkanes.

   Paton, R. S.; Goodman, J. M. J. Chem. Inf. Model. 2007, 47, 2124–2132

2006

1. Understanding the Origins of Remote Asymmetric Induction In the Boron Aldol Reactions of Beta-Alkoxy Methyl Ketones.

   Paton, R. S.; Goodman, J. M. Org. Lett. 2006, 8, 4299–4302