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Joshua P. Barham, Graeme Coulthard, Katie J. Emery, Eswararao Doni, Florimond Cumine, Giuseppe Nocera, Matthew P. John, Leonard E. A. Berlouis, Thomas McGuire, Tell Tuttle, and John A. Murphy . KOtBu: A Privileged Reagent for Electron Transfer Reactions?. Journal of the American Chemical Society 2016 , 138 (23) , 7402-7410. 138 (23) , 7402-7410. https://doi.org/10.1021/jacs.6b03282

Kazuhiro Morisaki, Masanao Sawa, Ryohei Yonesaki, Hiroyuki Morimoto, Kazushi Mashima, and Takashi Ohshima . Mechanistic Studies and Expansion of the Substrate Scope of Direct Enantioselective Alkynylation of α-Ketiminoesters Catalyzed by Adaptable (Phebox)Rhodium(III) Complexes. Journal of the American Chemical Society 2016 , 138 (19) , 6194-6203. 138 (19) , 6194-6203. https://doi.org/10.1021/jacs.6b01590

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David Balcells, Eric Clot, Odile Eisenstein, Ainara Nova, and Lionel Perrin . Deciphering Selectivity in Organic Reactions: A Multifaceted Problem. Accounts of Chemical Research 2016 , 49 (5) , 1070-1078. 49 (5) , 1070-1078. https://doi.org/10.1021/acs.accounts.6b00099

Tao Liu and Siwei Bi . Impact of Ligand and Silane on the Regioselectivity in Catalytic Aldehyde–Alkyne Reductive Couplings: A Theoretical Study. Organometallics 2016 , 35 (8) , 1114-1124. 35 (8) , 1114-1124. https://doi.org/10.1021/acs.organomet.6b00127

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Renan Galaverna, Nilton S. Camilo, Marla N. Godoi, Fernando Coelho, and Marcos N. Eberlin . Charge Tags for Most Comprehensive ESI-MS Monitoring of Morita–Baylis–Hillman (MBH)/aza-MBH Reactions: Solid Mechanistic View and the Dualistic Role of the Charge Tagged Acrylate. The Journal of Organic Chemistry 2016 , 81 (3) , 1089-1098. 81 (3) , 1089-1098. https://doi.org/10.1021/acs.joc.5b02651

Mehmed Z. Ertem, Yuichiro Himeda, Etsuko Fujita, and James T. Muckerman . Interconversion of Formic Acid and Carbon Dioxide by Proton-Responsive, Half-Sandwich Cp*IrIII Complexes: A Computational Mechanistic Investigation. ACS Catalysis 2016 , 6 (2) , 600-609. 6 (2) , 600-609. https://doi.org/10.1021/acscatal.5b01663

Kai Rohmann, Markus Hölscher, and Walter Leitner . Can Contemporary Density Functional Theory Predict Energy Spans in Molecular Catalysis Accurately Enough To Be Applicable for in Silico Catalyst Design? A Computational/Experimental Case Study for the Ruthenium-Catalyzed Hydrogenation of Olefins. Journal of the American Chemical Society 2016 , 138 (1) , 433-443. 138 (1) , 433-443. https://doi.org/10.1021/jacs.5b11997

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Yury Minenkov, Edrisse Chermak, and Luigi Cavallo . Accuracy of DLPNO–CCSD(T) Method for Noncovalent Bond Dissociation Enthalpies from Coinage Metal Cation Complexes. Journal of Chemical Theory and Computation 2015 , 11 (10) , 4664-4676. 11 (10) , 4664-4676. https://doi.org/10.1021/acs.jctc.5b00584

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Julong Jiang, Romain Ramozzi, Shin Moteki, Asuka Usui, Keiji Maruoka, and Keiji Morokuma . Mechanism of Metal-Free C–H Activation of Branched Aldehydes and Acylation of Alkenes Using Hypervalent Iodine Compound: A Theoretical Study. The Journal of Organic Chemistry 2015 , 80 (18) , 9264-9271. 80 (18) , 9264-9271. https://doi.org/10.1021/acs.joc.5b01695

Mark D. Struble, Maxwell Gargiulo Holl, Michael T. Scerba, Maxime A. Siegler, and Thomas Lectka . Search for a Symmetrical C–F–C Fluoronium Ion in Solution: Kinetic Isotope Effects, Synthetic Labeling, and Computational, Solvent, and Rate Studies. Journal of the American Chemical Society 2015 , 137 (35) , 11476-11490. 137 (35) , 11476-11490. https://doi.org/10.1021/jacs.5b07066

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Malkanthi K. Karunananda, Sean R. Parmelee, Greyson W. Waldhart, and Neal P. Mankad . Experimental and Computational Characterization of the Transition State for C–X Bimetallic Oxidative Addition at a Cu–Fe Reaction Center. Organometallics 2015 , 34 (15) , 3857-3864. 34 (15) , 3857-3864. https://doi.org/10.1021/acs.organomet.5b00476

Brandon E. Haines, Huiying Xu, Pritha Verma, Xiao-Chen Wang, Jin-Quan Yu, and Djamaladdin G. Musaev . Mechanistic Details of Pd(II)-Catalyzed C–H Iodination with Molecular I2: Oxidative Addition vs Electrophilic Cleavage. Journal of the American Chemical Society 2015 , 137 (28) , 9022-9031. 137 (28) , 9022-9031. https://doi.org/10.1021/jacs.5b03410

Romain Ramozzi and Keiji Morokuma . Revisiting the Passerini Reaction Mechanism: Existence of the Nitrilium, Organocatalysis of Its Formation, and Solvent Effect. The Journal of Organic Chemistry 2015 , 80 (11) , 5652-5657. 80 (11) , 5652-5657. https://doi.org/10.1021/acs.joc.5b00594

Sean R. Parmelee, Thomas J. Mazzacano, Yaqun Zhu, Neal P. Mankad, and John A. Keith . A Heterobimetallic Mechanism for C–H Borylation Elucidated from Experimental and Computational Data. ACS Catalysis 2015 , 5 (6) , 3689-3699. 5 (6) , 3689-3699. https://doi.org/10.1021/acscatal.5b00275

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Julong Jiang, Jin-Quan Yu, and Keiji Morokuma . Mechanism and Stereoselectivity of Directed C(sp3)–H Activation and Arylation Catalyzed by Pd(II) with Pyridine Ligand and Trifluoroacetate: A Computational Study. ACS Catalysis 2015 , 5 (6) , 3648-3661. 5 (6) , 3648-3661. https://doi.org/10.1021/cs501626n

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Yan Wang, Yasemin Basdogan, Tianyu Zhang, Ronald S. Lankone, Alexa Wallace, D. Howard Fairbrother, John A. Keith, Leanne M. Gilbertson. Unveiling the Synergistic Role of Oxygen Functional Groups in the Graphene-Mediated Oxidation of Glutathione. ACS Applied Materials & Interfaces 2020 , 11 11 https://doi.org/10.1021/acsami.0c11539

Fábio S. Fernandes, Hugo Santos, Samia R. Lima, Caroline Conti, Manoel T. Rodrigues, Lucas A. Zeoly, Leonardo L.G. Ferreira, Renata Krogh, Adriano D. Andricopulo, Fernando Coelho. Discovery of highly potent and selective antiparasitic new oxadiazole and hydroxy-oxindole small molecule hybrids. European Journal of Medicinal Chemistry 2020 , 201 , 112418. 201 , 112418. https://doi.org/10.1016/j.ejmech.2020.112418

Tao Liu, Ping Wang, Hong Ren. Computational study on the Rh‐catalyzed CC activation of cyclopropanol to construct diketone or monoketone. International Journal of Quantum Chemistry 2020 , 10 10 https://doi.org/10.1002/qua.26438

Joseph S. Brown, Andrew W. Ruttinger, Akash J. Vaidya, Christopher A. Alabi, Paulette Clancy. Decomplexation as a rate limitation in the thiol-Michael addition of N -acrylamides. Organic & Biomolecular Chemistry 2020 , 18 (32) , 6364-6377. 18 (32) , 6364-6377. https://doi.org/10.1039/D0OB00726A

Jing Zhang, Jiaying Sun, Zhangyu Yu, Lingli Han, Tao Liu. Nickel-catalyzed hydroalkenylation of styrene with phenylpropanal: theoretical studies on the mechanism, regioselectivity, and role of phenylboronic acid. Organic Chemistry Frontiers 2020 , 7 (16) , 2207-2215. 7 (16) , 2207-2215. https://doi.org/10.1039/D0QO00573H

Xue Li, Jun Xu, Shi-Jun Li, Ling-Bo Qu, Zhongjun Li, Yonggui Robin Chi, Donghui Wei, Yu Lan. Prediction of NHC-catalyzed chemoselective functionalizations of carbonyl compounds: a general mechanistic map. Chemical Science 2020 , 11 (27) , 7214-7225. 11 (27) , 7214-7225. https://doi.org/10.1039/D0SC01793K

Weiwei Guo, Qi Zhang, Yang Cao, Kaihua Cai, Shengyong Zhang, Yonghai Chai. Environmentally benign access to isoindolinones: synthesis, separation and resource recycling. Green Chemistry 2020 , 22 (9) , 2873-2878. 22 (9) , 2873-2878. https://doi.org/10.1039/D0GC00957A

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Mong-Feng Chiou, Haigen Xiong, Yajun Li, Hongli Bao, Xinhao Zhang. Revealing the Iron-Catalyzed β-Methyl Scission of tert-Butoxyl Radicals via the Mechanistic Studies of Carboazidation of Alkenes. Molecules 2020 , 25 (5) , 1224. 25 (5) , 1224. https://doi.org/10.3390/molecules25051224

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Huawei Hong, Lei Zhang, Fang Xie, Rongqiang Zhuang, Donglang Jiang, Huanhuan Liu, Jindian Li, Hongzhang Yang, Xianzhong Zhang, Liming Nie, Zijing Li. Rapid one-step 18F-radiolabeling of biomolecules in aqueous media by organophosphine fluoride acceptors. Nature Communications 2019 , 10 (1) 10 (1) https://doi.org/10.1038/s41467-019-08953-0

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Ben Hu, Yuan-Ye Jiang, Peng Liu, Rui-Xue Zhang, Qi Zhang, Tian-Tian Liu, Siwei Bi. The mechanism and structure–activity relationship of amide bond formation by silane derivatives: a computational study. Organic & Biomolecular Chemistry 2019 , 17 (41) , 9232-9242. 17 (41) , 9232-9242. https://doi.org/10.1039/C9OB01605H

Joan González-Fabra, Fernando Castro-Gómez, W. M. C. Sameera, Gunnar Nyman, Arjan W. Kleij, Carles Bo. Entropic corrections for the evaluation of the catalytic activity in the Al( iii ) catalysed formation of cyclic carbonates from CO 2 and epoxides. Catalysis Science & Technology 2019 , 9 (19) , 5433-5440. 9 (19) , 5433-5440. https://doi.org/10.1039/C9CY01285K

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Virginia C. Rufino, Josefredo R. Pliego. Is the iminium ion mechanism viable in the piperidine-catalyzed 1,4-conjugate addition reaction of nitroalkanes to α,β-unsaturated ketones?. Computational and Theoretical Chemistry 2019 , 1164 , 112541. 1164 , 112541. https://doi.org/10.1016/j.comptc.2019.112541

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Yoshihiro Hayashi, Tetsuya Satoh, Masahiro Miura, Susumu Kawauchi. Theoretical Investigation of Regioselectivity in the Rh-Catalyzed Coupling Reaction of 3-Phenylthiophene with Styrene. European Journal of Organic Chemistry 2019 , 2019 (19) , 2998-3004. 2019 (19) , 2998-3004. https://doi.org/10.1002/ejoc.201900110

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