Recent CEBC Publications

2024 Publications (Through March 15)

  1. Kamkar, M.; Leonard, K. C.; Ferrer, I.; Loo, S. C. J.; Biddinger, E. J.; Brady, D.; Carrier, D. J.; Gathergood, N.; Han, H.; Hermans, I.; Hii, K. K. M.; Hwang, B. J.; Loh, W.; Meier, M. A. R.; Marr, A. C.; Newton, G. N.; Srubar, W. V., III; Yan, N.; Tam, M. K. C.; Chen, J.; Moores, A. H.; Subramaniam, B.; Licence, P.; Serrano, J. F., Artificial Intelligence (AI) for Sustainable Resource Management and Chemical Processes. ACS Sustainable Chem. Eng. 2024, 12 (8), 2924-2926. doi:10.1021/acssuschemeng.4c01004
  2. Karnes, J. P.; Kumar, A.; Leseberg, J. A. H.; Day, V. W.; Blakemore, J. D., Trivalent cations slow electron transfer to macrocyclic heterobimetallic complexes. ChemRxiv 2024, 1-76. doi:10.26434/chemrxiv-2024-nhj5w
  3. Mikeska, E. R.; Wilson, R. E.; Sen, A.; Autschbach, J.; Blakemore, J. D., Preparation of neptunyl and plutonyl acetates to access non-aqueous transuranium coordination chemistry. ChemRxiv 2024, 1-37. doi:10.26434/chemrxiv-2024-kqthl
  4. Nilles, C. K.; Borkowski, A. K.; Bartlett, E. R.; Stalcup, M. A.; Lee, H.-J.; Leonard, K. C.; Subramaniam, B.; Thompson, W. H.; Blakemore, J. D., Mechanistic Basis of Conductivity in Carbon Dioxide-Expanded Electrolytes: A Joint Experimental-Theoretical Study. J. Am. Chem. Soc. 2024, 146 (4), 2398-2410. doi:10.1021/jacs.3c08145
  5. Osei, D.; Gurrala, L.; Sheldon, A.; Mayuga, J.; Lincoln, C.; Rorrer, N. A.; Morais, A. R. C., Subcritical CO2-H2O hydrolysis of polyethylene terephthalate as a sustainable chemical recycling platform. Green Chem. 2024, ASAP. doi:10.1039/d3gc04576e
  6. Piskulich, Z. A.; Laage, D.; Thompson, W. H., A structure-dynamics relationship enables prediction of the water hydrogen bond exchange activation energy from experimental data. Chem. Sci. 2024, 15 (6), 2197-2204. doi:10.1039/d3sc04495e
  7. Suekuni, M. T.; Ezazi, M.; Kwon, G.; Craddock, P. R.; Allgeier, A. M., Assessment of Kerogen Wettability from Contact Angle Goniometry. Energy Fuels 2024, 38 (3), 1864-1872. doi:10.1021/acs.energyfuels.3c03175

2023 Publications

  1. Alzahrani, H. A.; Bravo-Suarez, J. J., In situ Raman spectroscopy study of silver particle size effects on unpromoted Ag/α-Al2O3 during ethylene epoxidation with molecular oxygen. J. Catal. 2023, 418, 225-236. doi:10.1016/j.jcat.2023.01.016
  2. Balduf, T.; Blakemore, J. D.; Caricato, M., Computational Insights into the Influence of Ligands on Hydrogen Generation with [Cp*Rh] Hydrides. J. Phys. Chem. A 2023, 127 (29), 6020-6031. doi:10.1021/acs.jpca.3c02550
  3. Balduf, T.; Blakemore, J. D.; Caricato, M., Computational insights into ligand influences on hydrogen generation with [Cp*Rh] hydrides. ChemRxiv 2023, 1-19.
  4. Balduf, T.; Caricato, M., Origin invariant molecular orbital decomposition of optical rotation. Theor. Chem. Acc. 2023, 142 (1), 11. doi:10.1007/s00214-022-02944-z
  5. Bellabarba, R.; Johnston, P.; Moss, S.; Sievers, C.; Subramaniam, B.; Tway, C.; Wang, Z.; Zhu, H., Net Zero Transition: Possible Implications for Catalysis. ACS Catal. 2023, 13 (12), 7917-7928. doi:10.1021/acscatal.3c01255
  6. Borkowski, A. K.; Campbell, N. I.; Thompson, W. H., Direct calculation of the temperature dependence of 2D-IR spectra: Urea in water. J. Chem. Phys. 2023, 158 (6), 064507. doi:10.1063/5.0135627
  7. Bowes, D. A.; Darling, A.; Driver, E. M.; Kaya, D.; Maal-Bared, R.; Lee, L. M.; Goodman, K.; Adhikari, S.; Aggarwal, S.; Bivins, A.; Bohrerova, Z.; Cohen, A.; Duvallet, C.; Elnimeiry, R. A.; Hutchison, J. M.; Kapoor, V.; Keenum, I.; Ling, F.; Sills, D.; Tiwari, A.; Vikesland, P.; Ziels, R.; Mansfeldt, C., Structured Ethical Review for Wastewater-Based Testing in Support of Public Health. Environ. Sci. Technol. 2023, 57 (35), 12969-12980. doi:10.1021/acs.est.3c04529
  8. Brunclik, S. A.; Opalade, A. A.; Jackson, T. A., Electronic structure contributions to O-O bond cleavage reactions for MnIII-alkylperoxo complexes. Dalton Trans. 2023, 52 (39), 13878-13894. doi:10.1039/d3dt01672b
  9. Burkey, K.; Castillo, K.; Elrod, P.; Suekuni, M. T.; Aikman, E.; Gehrke, S.; Allgeier, A.; Robinson, J. L., Modulating pentenoate-functionalized hyaluronic acid hydrogel network properties for meniscal fibrochondrocyte mechanotransduction. J. Biomed. Mater. Res., Part A 2023, 111 (10), 1525-1537. doi:10.1002/jbm.a.37551
  10. Dopp, C. M.; Golwankar, R. R.; Kelsey, S. R.; Douglas, J. T.; Erickson, A. N.; Oliver, A. G.; Day, C. S.; Day, V. W.; Blakemore, J. D., Vanadyl as a Spectroscopic Probe of Tunable Ligand Donor Strength in Bimetallic Complexes. Inorg. Chem. 2023, 62 (25), 9827-9843. doi:10.1021/acs.inorgchem.3c00724
  11. Ghanta, M.; Acharyya, S. S.; Chaudhari, R. V.; Subramaniam, B. In Catalytic Aromatic Oxidations, Wiley-VCH Verlag GmbH & Co. KGaA: 2023; p 1067.
  12. Ghanta, M.; Zuo, X.; Chaudhari, R. V.; Subramaniam, B. In Spray Reactor for Terephthalic Acid Production (Case Study), Wiley-VCH Verlag GmbH & Co. KGaA: 2023; p 1137.
  13. Golwankar, R. R.; Curry, T. D.; Paranjothi, C. J.; Blakemore, J. D., Molecular Influences on the Quantification of Lewis Acidity with Phosphine Oxide Probes. Inorg. Chem. 2023, 62 (25), 9765-9780. doi:10.1021/acs.inorgchem.3c00084
  14. Golwankar, R. R.; Ervin, A. C.; Makos, M. Z.; Mikeska, E. R.; Glezakou, V.-A.; Blakemore, J. D., Synthesis, isolation, and study of a heterobimetallic uranyl crown-ether complex. ChemRxiv 2023, 1-17. doi:10.26434/chemrxiv-2023-qb7cc
  15. Golwankar, R. R.; Makos, M. Z.; Cajiao, N.; Neidig, M. L.; Oliver, A. G.; Day, C. S.; Day, V. W.; Glezakou, V.-A.; Blakemore, J. D., Electrochemical Activation and Functionalization of the Uranyl Ion. ChemRxiv 2023, 1-15. doi:10.26434/chemrxiv-2023-gnbpd
  16. Green, S.; Binder, T.; Hagberg, E.; Subramaniam, B., Correlation between Lignin-Carbohydrate Complex Content in Grass Lignins and Phenolic Aldehyde Production by Rapid Spray Ozonolysis. ACS Eng. Au 2023, 3 (2), 84-90. doi:10.1021/acsengineeringau.2c00041
  17. Grotemeyer, E. N.; Parham, J. D.; Jackson, T. A., Reaction landscape of a mononuclear MnIII-hydroxo complex with hydrogen peroxide. Dalton Trans. 2023, 52 (40), 14350-14370. doi:10.1039/d3dt02672h
  18. Henke, W. C.; Peng, Y.; Meier, A. A.; Fujita, E.; Grills, D. C.; Polyansky, D. E.; Blakemore, J. D., Mechanistic roles of metal- and ligand-protonated species in hydrogen evolution with [Cp*Rh] complexes. Proc. Natl. Acad. Sci. U. S. A. 2023, 120 (21), e2217189120. doi:10.1073/pnas.2217189120
  19. Ilgen, A. G.; Senanayake, H. S.; Thompson, W. H.; Greathouse, J. A., Structure and energetics of hydrogen bonding networks in dilute HOD/H2O solutions confined in silica nanopores. Environ. Sci.: Nano 2023, 10 (11), 3025-3038. doi:10.1039/d3en00291h
  20. Janda, D. C.; Barma, K.; Parandhaman, M.; Sun, X.; Leonard, K. C.; Amemiya, S., Adsorption-coupled electron-transfer mode of scanning electrochemical microscopy: Voltammetric simulation. Electrochim. Acta 2023, 444, 141973. doi:10.1016/j.electacta.2023.141973
  21. Lam, E.; Moores, A.; Subramaniam, B.; Voutchkova-Kostal, A., Defining and Advancing Sustainable Chemistry: A Discussion around the Recent National Science and Technology Council Report. ACS Sustainable Chem. Eng. 2023, 11 (51), 17881-17884. doi:10.1021/acssuschemeng.3c07860
  22. Licence, P.; Tam, M. K. C.; Moores, A.; Subramaniam, B.; Allen, D. T.; Serrano, J. F., Evolution Amid Transition. ACS Sustainable Chem. Eng. 2023, 11 (24), 8699-8700. doi:10.1021/acssuschemeng.3c03261
  23. Maiti, S. K.; Snavely, K.; Ramanathan, A.; Dakka, J.; Nandi, P.; Spry, D. B.; Subramaniam, B., Direct Tertiary Butyl Alcohol Formation via Catalytic Liquid Phase Isobutane Oxidation with Molecular Oxygen. Ind. Eng. Chem. Res. 2023, 62 (45), 19238-19249. doi:10.1021/acs.iecr.3c00824
  24. Mikeska, E. R.; Blakemore, J. D., Evidence for Reactivity of Decamethylcobaltocene with Dichloromethane. Organometallics 2023, 42 (13), 1444-1447. doi:10.1021/acs.organomet.3c00176
  25. Mikeska, E. R.; Ervin, A. C.; Zhang, K.; Benitez, G. M.; Powell, S. M. R.; Oliver, A. G.; Day, V. W.; Caricato, M.; Comadoll, C. G.; Blakemore, J. D., Evidence for Uranium(VI/V) Redox Supported by 2,2'-Bipyridyl-6,6'-dicarboxylate. Inorg. Chem. 2023, 62 (39), 16131-16148. doi:10.1021/acs.inorgchem.3c02397
  26. Mikeska, E. R.; Lind, N. M.; Ervin, A. C.; Khalife, C.; Karnes, J. P.; Blakemore, J. D., Observations regarding the synthesis and redox chemistry of heterobimetallic uranyl complexes containing group 10 metals. ChemRxiv 2023, 1-32. doi:10.26434/chemrxiv-2023-gcgpz
  27. Neupane, P.; Bartels, D. M.; Thompson, W. H., Empirically Optimized One-Electron Pseudopotential for the Hydrated Electron: A Proof-of-Concept Study. J. Phys. Chem. B 2023, 127 (33), 7361-7371. doi:10.1021/acs.jpcb.3c03540
  28. Neupane, P.; Bartels, D. M.; Thompson, W. H., Relation between the Hydrated Electron Solvation Structure and Its Partial Molar Volume. J. Phys. Chem. B 2023, 127 (26), 5941-5947. doi:10.1021/acs.jpcb.3c03158
  29. Nguyen, N. P.; Laird, B. B., Generation of Amorphous Silica Surfaces with Controlled Roughness. J. Phys. Chem. A 2023, 127 (46), 9831-9841. doi:10.1021/acs.jpca.3c04955
  30. Parsons, T.; Balduf, T.; Caricato, M., On the choice of coordinate origin in length gauge optical rotation calculations. ChemRxiv 2023, 1-8.
  31. Piskulich, Z. A.; Borkowski, A. K.; Thompson, W. H., A Maxwell relation for dynamical timescales with application to the pressure and temperature dependence of water self-diffusion and shear viscosity. Phys. Chem. Chem. Phys. 2023, 25 (18), 12820-12832. doi:10.1039/d3cp01386c
  32. Rajapakse, D.; Meckstroth, J.; Jantz, D. T.; Camarda, K. V.; Yao, Z.; Leonard, K. C., Deconvoluting Kinetic Rate Constants of Catalytic Substrates from Scanning Electrochemical Approach Curves with Artificial Neural Networks. ACS Meas. Sci. Au 2023, 3 (2), 103-112. doi:10.1021/acsmeasuresciau.2c00056
  33. Ren, Z. J.; Lowry, G. V.; Arnold, W. A.; Brooks, B. W.; Gago-Ferrero, P.; Garcia, J. M.; Leonard, K. C.; Mills, M.; Serrano, J. F.; Wang, S.; Zimmerman, J. B., Data Science for the Transformation of Environmental and Chemical Research and Development. Environ. Sci. Technol. 2023, 57 (46), 17663-17664. doi:10.1021/acs.est.2c07679
  34. Rosser, D.; Farris, B. R.; Leonard, K. C., Predictive machine learning models trained on experimental datasets for electrochemical nitrogen reduction. ChemRxiv 2023, 1-10. doi:10.26434/chemrxiv-2023-x81t3
  35. Senanayake, H. S.; Wimalasiri, P. N.; Godahewa, S. M.; Thompson, W. H.; Greathouse, J. A., Ab Initio-Derived Force Field for Amorphous Silica Interfaces for Use in Molecular Dynamics Simulations. J. Phys. Chem. C 2023, 127 (33), 16567-16578. doi:10.1021/acs.jpcc.3c02270
  36. Sharma, V. K.; Cosse, K. J.; Binder, T. P.; McFarlane, J. S.; Allgeier, A. M., Biocatalytic Furfuryl Alcohol Production with Ethanol as the Terminal Reductant Using a Single Enzyme. ACS Sustainable Chem. Eng. 2023, 11 (29), 10767-10775. doi:10.1021/acssuschemeng.3c01588
  37. Singh, P.; Lee, Y.; Mayfield, J. R.; Singh, R.; Denler, M. C.; Jones, S. D.; Day, V. W.; Nordlander, E.; Jackson, T. A., Enhanced Understanding of Structure-Function Relationships for Oxomanganese(IV) Complexes. Inorg. Chem. 2023, 62 (45), 18357-18374. doi:10.1021/acs.inorgchem.3c00600
  38. Stalcup, M. A.; Nilles, C. K.; Subramaniam, B.; Blakemore, J. D.; Leonard, K. C., Distinguishing the mechanism of electrochemical carboxylation in CO2 eXpanded Electrolytes. Chem. Commun. (Cambridge, U. K.) 2023, 59 (38), 5713-5716. doi:10.1039/d2cc06560f
  39. Stiel, J. P.; Henke, W. C.; Moore, W. N. G.; Blakemore, J. D., Redox properties of [Cp*Rh] complexes supported by mono-substituted 2,2′-bipyridyl ligands. ChemRxiv 2023, 1-17. doi:10.26434/chemrxiv-2023-njjmp
  40. Suekuni, M. T.; Allgeier, A. M., Correlating Surface Chemistry to Surface Relaxivity via TD-NMR Studies of Polymer Particle Suspensions. JACS Au 2023, 3 (10), 2826-2834. doi:10.1021/jacsau.3c00384
  41. Sumaria, V.; Nguyen, L.; Tao, F. F.; Sautet, P., Atomic-Scale Mechanism of Platinum Catalyst Restructuring under a Pressure of Reactant Gas. J. Am. Chem. Soc. 2023, 145 (1), 392-401. doi:10.1021/jacs.2c10179
  42. Tam, M. K. C.; Ferrer Marti, I.; Loo, S. C. J.; Kamkar, M.; Subramaniam, B.; Moores, A.; Licence, P.; Serrano, J. F., Combating Threats to Water, Air and Soil, Our Precious Natural Resources. ACS Sustainable Chem. Eng. 2023, 11 (43), 15503-15505. doi:10.1021/acssuschemeng.3c06395
  43. Velasquez Morales, S.; Allgeier, A. M., Kinetics and Pathway Analysis Reveals the Mechanism of a Homogeneous PNP-Iron-Catalyzed Nitrile Hydrogenation. Inorg. Chem. 2023, 62 (1), 114-122. doi:10.1021/acs.inorgchem.2c03029
  44. Wang, J.; Barforoush, J. M.; Leonard, K. C., Sulfur incorporation into NiFe oxygen evolution electrocatalysts for improved high current density operation. Mater. Adv. 2023, 4 (1), 122-133. doi:10.1039/d2ma00902a
  45. Zhang, K.; Caricato, M., Modeling Catalyzed Reactions on Metal-Doped Amorphous Silicates: The Case of Niobium-Catalyzed Ethylene Epoxidation. J. Phys. Chem. C 2023, 127 (10), 4984-4997. doi:10.1021/acs.jpcc.3c00213
  46. Zhu, H.; Jackson, T. A.; Subramaniam, B., Facile Ozonation of Light Alkanes to Oxygenates with High Atom Economy in Tunable Condensed Phase at Ambient Temperature. JACS Au 2023, 3 (2), 498-507. doi:10.1021/jacsau.2c00631