(26) C. Zeng, J.A. Panetier,* "Computational Modeling of Electrocatalysts for CO2 Reduction: Probing the Role of Primary, Secondary, and Outer Coordination Spheres" Accounts of Chemical Research, 2025, https://doi.org/10.1021/acs.accounts.4c00631
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(25) S. Sahil, K.M. McCardle. P. Le Magueres, J.A. Panetier,* J.W. Jurss* "Investigations of a Copper(II) Bipyridyl-N-Heterocyclic Carbene Macrocycle for CO2 Reduction: Apparent Formation of an Imidazolium Carboxylate Intermediate Leading to Demetalation" ACS Omega, 2024, 32, 34555. https://doi.org/10.1021/acsomega.4c02520
(24) Q. Zhu, C.L. Rooney, H. Shema, C. Zeng, J.A. Panetier,* E. Gross,* H. Wang,* L.R. Baker* "The solvation environment of molecularly dispersed cobalt phthalocyanine determines methanol selectivity during electrocatalytic CO2 reduction" Nature Catalysis, 2024, https://doi.org/10.1038/s41929-024-01190-9
(23) P. Sarkar, S. Dash, J.A. Krause, S. Sinha, J.A. Panetier,* J. “Jimmy” Jiang* "Ambient Electroreductive Carboxylation of Unactivated Alkyl Chlorides and Polyvinyl Chloride (PVC) Upgrading" ChemSusChem, 2024, e202400517. https://doi.org/10.1002/cssc.202400517
(22) A. Chaturvedi, S. Dash, S. Sinha, J.A. Panetier,* J. “Jimmy” Jiang* "Effect of β-fluorinated porphyrin in changing selectivity for electrochemical O2 reduction" Materials Today Catalysis, 2024, 5, 100053. https://doi.org/10.1016/j.mtcata.2024.100053
(21) X. Li, J.A. Panetier* "Mechanistic Study of Tungsten Bipyridyl Tetracarbonyl Electrocatalysts for CO2 Fixation: Exploring the Roles of Explicit Proton Sources and Substituent Effects" Topics in Catalysis, 2022, 65, 325. https://doi.org/10.1007/s11244-021-01529-7
(20) X. Li, J.A. Panetier* "Computational Study for CO2-to-CO Conversion over Proton Reduction Using [Re[bpyMe(Im-R)](CO)3Br]+ (R = Me, Me2 and Me4) Electrocatalysts and Comparison with Manganese Analogues" ACS Catalysis, 2021, 11, 12989. https://doi.org/10.1021/acscatal.1c02899
(19) Y. Dong, M. Lipschutz, R. Witzke, J.A. Panetier,* T.D. Tilley* "Switchable Product Selectivity in Diazoalkane Coupling Catalyzed by a Two-coordinate Cobalt Complex" ACS Catalysis, 2021, 11, 11160. https://doi.org/10.1021/acscatal.1c02926
(18) X. Li, J.A. Panetier* "Computational Study on the Reactivity of Imidazolium-Functionalized Manganese Bipyridyl Tricarbonyl Electrocatalysts [Mn[bpyMe(Im-R)](CO)3Br]+ (R = Me, Me2 and Me4) for CO2-to-CO Conversion over H2 Formation" Physical Chemistry Chemical Physics, 2021, 23, 14940. https://doi.org/10.1039/D1CP01576A
(17) M. Loipersberger, D.Z. Zee, J.A. Panetier, C.J. Chang, J.R. Long, M. Head-Gordon* "Computational Study of an Iron(II)-Polypyridine Electrocatalyst for CO2 Reduction: Key Roles for Intramolecular Interactions in CO2 Binding and Proton Transfer" Inorganic Chemistry, 2020, 59, 8146. https://doi.org/10.1021/acs.inorgchem.0c00454
(16) X. Su, K.M. McCardle, L. Chen, J.A. Panetier,* J.W. Jurss* "Robust and Selective Cobalt Catalysts Bearing Redox-Active Bipyridyl-N-heterocyclic Carbene Frameworks for Electrochemical CO2 Reduction in Aqueous Solutions" ACS Catalysis, 2019, 9, 7398. https://doi.org/10.1021/acscatal.9b00708
(15) S. Sung, X. Li, L.M. Wolf, J. Meeder, N.S. Bhuvanesh, K.A. Grice, J.A. Panetier,* M. Nippe* "Synergistic Effects of Imidazolium-Functionalization on fac-Mn(CO)3 Bipyridine Catalyst Platforms for Electrocatalytic Carbon Dioxide Reduction" Journal of the American Chemical Society, 2019, 141, 6569. https://doi.org/10.1021/jacs.8b13657
(14) X. Su, K.M McCardle, J.A. Panetier,* J.W. Jurss* "Electrocatalytic CO2 Reduction with Nickel Complexes Supported by Tunable Bipyridyl-N-Heterocyclic Carbene Donors: Understanding Redox-Active Macrocycles" Chemical Communications, 2018, 54, 3351. https://doi.org/10.1039/C8CC00266E
(13) V.M. Kariuki, J.A. Panetier,* J. Schulte, O.A. Sadik* "Directional Templating Mechanisms of Anisotropic Nanoparticles using Poly (Pyromellitic Dianhydride-p-Phenylenediamine)" The Journal of Physical Chemistry C, 2016, 120, 21027. https://doi.org/10.1021/acs.jpcc.6b03369
(12) J.A. Panetier, C.S. Letko, T.D. Tilley, M. Head-Gordon "Computational Characterization of Redox Non-Innocence in Cobalt-Bis(Diaryldithiolene) Catalyzed Proton Reduction" Journal of Chemical Theory and Computation, 2016, 12, 223. https://doi.org/10.1021/acs.jctc.5b00968
(11) J.W. Jurss, R.S. Khnayzer, J.A. Panetier, K.A. El Roz, E.M. Nichols, M. Head-Gordon, J.R. Long, F.N. Castellano, C.J. Chang "Bioinspired Design of Redox- Active Ligands for Multielectron Catalysis: Effects of Positioning Pyrazine Reservoirs on Cobalt for Electro- and Photocatalytic Generation of Hydrogen from Water" Chemical Science, 2015, 6, 4954. https://doi.org/10.1039/C5SC01414J
(10) A.W. Hauser, N. Mardirossian, J.A. Panetier, M. Head-Gordon, A.T. Bell, P. Schwerdtfeger "Functionalized graphene as a gatekeeper for chiral molecules: an alternative concept for chiral separation" Angewandte Chemie International Edition, 2014, 53, 9957. https://doi.org/10.1002/anie.201403145
(9) C.S. Letko, J.A. Panetier, M. Head-Gordon, T.D. Tilley "Mechanism of the electrocatalytic reduction of protons with diaryldithiolene cobalt complexes" Journal of the American Chemical Society, 2014, 136, 9364. https://doi.org/10.1021/ja5019755
(8) M. Nippe, R.S. Khnayzer, J.A. Panetier, D.Z. Zee, B.S. Olaiya, M. Head-Gordon, C.J. Chang, F.N. Castellano, J.R. Long "Catalytic proton reduction with transition metal complexes of the redox-active ligand bpy2PYMe" Chemical Science, 2013, 4, 3934. https://doi.org/10.1039/C3SC51660A
(7) A.G. Algarra, S.A. Macgregor, J.A. Panetier "Mechanistic studies of C–X bond activation at transition-metal centers" In: Jan Reedijk and Kenneth Poeppelmeier, editors. Comprehensive Inorganic Chemistry II, Vol 9. Oxford: Elsevier; 2013, 635. https://doi.org/10.1016/B978-0-08-097774-4.00929-3
(6) A. Lena Raza, J.A. Panetier, M. Teltewskoi, S.A. Macgregor, T. Braun, "Rhodium(I) silyl complexes for C–F bond activation reactions of aromatic compounds: experimental and computational studies" Organometallics, 2013, 32, 3795. https://doi.org/10.1021/om400150p
(5) S.A. Macgregor, D. McKay, J.A. Panetier, M.K. Whittlesey "Computational study of the hydrodefluorination of fluoroarenes at [Ru(NHC)(PR3)2(CO)(H)2]: predicted scope and regioselectivities" Dalton Transactions, 2013, 42, 7386. https://doi.org/10.1039/C3DT32962C
(4) V.I. Bakhmutov, F. Bozoglian, K. Gómez, G. González, V.V. Grushin, S.A. Macgregor, E. Martin, F.M. Miloserdov, M.A. Novikov, J.A. Panetier and L.V. Romashov, "CF3-Ph reductive elimination from [(Xantphos)Pd(CF3)(Ph)]" Organometallics, 2012, 31, 1315. https://doi.org/10.1021/om200985g
(3) J.A. Panetier, S.A. Macgregor, M.K. Whittlesey "Catalytic hydrodefluorination of pentafluorobenzene by [Ru(NHC)(PPh3)2(CO)H2]: a nucleophilic attack by a metal-bound hydride ligand explains an unusual ortho-regioselectivity" Angewandte Chemie International Edition, 2011, 50, 2783. https://doi.org/10.1002/anie.201006789
(2) L.J.L. Haller, S.A. Macgregor, J.A. Panetier, "Computational studies on the reactivity of transition metal complexes featuring N-heterocyclic carbene ligands" In N-Heterocyclic Carbenes: From Laboratory Curiosities to Efficient Synthetic Tools Ed. Silvia Díez-González, RSC Catalysis Series No. 6, 2011, 42. https://doi.org/10.1039/9781849732161
(1) M. Teltewskoi, J.A. Panetier, S.A. Macgregor, T. Braun "A highly reactive rhodium(I)–boryl complex as a useful tool for C–H bond activation and catalytic C–F bond borylation" Angewandte Chemie International Edition, 2010, 49, 3947. https://doi.org/10.1002/anie.201001070
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