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Research - Publications

Lau, Jascha A., Martin DeWitt, Mark A. Boyer, Mark C. Babin, Tonia Solomis, Max Grellmann, Knut R. Asmis, Anne B. McCoy, and Daniel M. Neumark. "High-Resolution Photoelectron Spectroscopy of Vibrationally Excited Vinoxide Anions." J. Phys. Chem. A, 127,3133-3147 (2023).
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Ryan J. DiRisio, Jacob M. Finney and Anne B. McCoy, “Diffusion Monte Carlo approaches for studying nuclear quantum effects in fluxional molecules,” WIRES Computational Molecular Science, 12, e1615 (2022).
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Mark A. Boyer and Anne B. McCoy, “A Wave Function Correction-Based Approach to the Identification of Resonances for Vibrational Perturbation Theory,” J. Chem. Phys. 157 164113 (2022).
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do-it-yourself spinning disk schematic image
Halpern, A.R.; Lee, M.Y.; Howard, M.D.; Woodworth, M.A.; Nicovich, P.R.; Vaughan, J.C. Versatile, do-it-yourself, low-cost spinning disk confocal microscope. Biomed. Opt. Express 2022, 13, 1102–1120.
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RS-Fe(IV)=O ORTEP and HAT deuterium isotope effect
Dedushko, M. A.; Greiner, M. B.; Downing, A. N.; Coggins, M. K.; *Kovacs, J. A. “Electronic Structure and Reactivity of Dioxygen-Derived Aliphatic Thiolate-Ligated Fe-Peroxo and Fe(IV) Oxo Compounds.” J. Am. Chem. Soc. 2022,144, 8515-8528
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Sarah M. Zeitler‡, Progyateg Chakma‡, and Matthew R. Golder* Chem. Sci. 2022, 13, 4131. (‡equal contribution)
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Ryan J. DiRisio, Fenris Lu and Anne B. McCoy, “GPU-Accelerated Neural Network Potential Energy Surfaces for Diffusion Monte Carlo,” J. Phys. Chem. A, 125, 5849-5859 (2021).
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overview of SCEPTRE method
Woodworth, M.W.; Ng, K.K.H.; Halpern, A.R.; Pease, N.A.; Nguyen, P.H.B.; #Kueh, H.Y.; #Vaughan, J.C. Multiplexed single-cell profiling of chromatin states at genomic loci by expansion microscopy. Nucleic Acids Res. 2021, e82.
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Comparison of substrate binding sites using space-filling models
Toledo, S.; Poon, P. C. Y.; Gleaves, M.; Rees, J. A.; Kaminsky, W.; *Kovacs, J. A. “Increasing Reactivity by Incorporating pi-Acceptor Ligands into Coordinatively Unsaturated Thiolate-Ligated Iron(II) Complexes” Inorg. Chim. Acta. 2021, 524, 12042.
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Fe(III) promoted oxidation of KO2 via a Fe superoxo intermediate
Dedushko, M.; Pikul, J.; *Kovacs, J. A. “Superoxide Oxidation by a Thiolate-Ligated Iron Complex and Anion Inhibition” Inorg. Chem. 2021, 60, 7250-7261
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