Publications

  1. Leung, L.; Mironenko, A. V.# Non-Empirical Tight Binding Theory. II. One-Particle Configuration Interaction for Topologically Diverse Hx Structures. In preparation.
  2. Gautam, A. K.; Mironenko, A. V.# Phase-dependent Promoting Effect of Surface Oxygen on Molybdenum Carbide Catalysts during Formic Acid Electrooxidation. In preparation.
  3. Leung, L.; Mironenko, A. V.# H2 Revisited: Accurate Molecular Orbital Approach with Analytical Correlation and No Parameters. In preparation.
  4. Mironenko, A. V.# Non-Empirical Tight Binding Theory. I. Self-Consistent Equations. In preparation.
  5. Mironenko, A. V.# Analytical and Parameter-free Hückel Theory Made Possible for Symmetric Hx Clusters. Accepted in the Journal of Physical Chemistry A.
  6. Potts, D. S.; Jeyaraj, V. S.; Kwon, O.; Ghosh, R.; Mironenko, A. V.#; Flaherty, D. W.# Effect of Interactions between Alkyl Chains and Solvent Structures on Lewis Acid Catalyzed Epoxidations. ACS Catalysis 2022, 12, 13372–13393. https://doi.org/10.1021/acscatal.2c03493
  7. Cotty, S.; Jeon, J.; Elbert, J.; Jeyaraj, V. S.; Mironenko, A. V.; Su, X#. Electrochemical Recycling of Homogeneous Catalysts. Science Advances 2022, 8. https://doi.org/10.1126/sciadv.ade3094
  8. Mironenko, A. V. Simple, Exact Asymptotic Density Functional Theory. arXiv preprint arXiv:2204.04554 (2022). https://doi.org/10.48550/arXiv.2204.04554
  9. Yue, Z.; Bernardi, A.; Li, C.; Mironenko, A.V.; Swanson, J.M. Toward a Multipathway Perspective: pH-Dependent Kinetic Selection of Competing Pathways and the Role of the Internal Glutamate in Cl–/H+ Antiporters. The Journal of Physical Chemistry B, 2021, 125(29), 7975-7984. https://doi.org/10.1021/acs.jpcb.1c03304
  10. Mironenko, A. V.; Voth, G. A. Density Functional Theory-Based Quantum Mechanics/Coarse-Grained Molecular Mechanics: Theory and Implementation. Journal of Chemical Theory and Computation, 2020, 16(10), 6329-6342. https://doi.org/10.1021/acs.jctc.0c00751
  11. Fu, J; Lym, J.; Zheng, W.; Alexopoulos, K.; Mironenko, A. V.; Li, N.; Boscoboinik, J. A.; Su, D.; Weber, R. T.; and Vlachos, D. G. C-O Bond Activation using Ultra-Low Loading Noble Metal Catalysts on Moderately Reducible Oxides. Nature Catalysis, 2020, 3(5), 446-453. https://doi.org/10.1038/s41929-020-0445-x
  12. Goulas, K. A.*; Mironenko, A. V.*; Jenness, G. R.; Mazal, T.; and Vlachos, D. G. Fundamentals of C-O Bond Activation on Metal Oxide Catalysts. Nature Catalysis, 2019, 2, 269-276. https://doi.org/10.1038/s41929-019-0234-6
  13. Wang, C.; Mironenko, A. V.; Raizada A.; Chen, T.; Mao, X.; Padmanabhan, A.; Vlachos, D. G.; Gorte, R. J.; and Vohs, J. M. Mechanistic Study of the Direct Hydrodeoxygenation of m-Cresol over WOx-decorated Pt/C Catalysts. ACS Catalysis, 2018, 8(9), 7749-7759. https://doi.org/10.1021/acscatal.8b01746
  14. Feng, J.; Lansford, J. L.; Mironenko, A. V.; Pourkargar, D.; Vlachos, D. G.; Katsoulakis, M. Non-parametric Correlative Uncertainty Quantification and Sensitivity Analysis: Application to a Langmuir Bimolecular Adsorption Model. AIP Advances, 2018, 8(3), 035021. https://doi.org/10.1063/1.5021351
  15. Lansford, J. L.; Mironenko, A. V.; and Vlachos, D. G. Scaling Relationships and Theory for Vibrational Frequencies of Adsorbates on Transition Metal Surfaces. Nature Communications, 2017, 8(1), 1842. https://doi.org/10.1038/s41467-017-01983-6
  16. Gilkey, M. J.; Mironenko, A. V.; Vlachos, D. G.; Xu, B. Adipic Acid Production via Metal-Free Selective Hydrogenolysis of Biomass-Derived Tetrahydrofuran-2,5-Dicarboxylic Acid. ACS Catalysis, 2017, 7, 6619–6634. https://doi.org/10.1021/acscatal.7b01753
  17. Gilkey, M. J.; Mironenko, A. V.; Yang, L.; Vlachos, D. G.; Xu, B. Insights into the Ring‐Opening of Biomass‐Derived Furanics over Carbon‐Supported Ruthenium. ChemSusChem, 2016, 9(21), 3113-3121. https://doi.org/10.1002/cssc.201600681
  18. Mironenko, A. V.; Vlachos, D. G. Conjugation-Driven “Reverse Mars–van Krevelen”-Type Radical Mechanism for Low-Temperature C–O Bond Activation. Journal of the American Chemical Society, 2016, 138(26), 8104-8113. https://doi.org/10.1021/jacs.6b02871
  19. Luo, J.*; Yun H.*; Mironenko, A. V.*; Goulas, K.; Lee, J. D.; Monai, M.; Wang, C.; Vorotnikov, V.; Murray, C. B.; Vlachos, D. G.; Fornasiero, P.; and Gorte, R. G. Mechanisms for High Selectivity in the Hydrodeoxygenation of 5-Hydroxymethylfurfural over PtCo Nanocrystals. ACS Catalysis, 2016, 6 (7), 4095-4104. https://doi.org/10.1021/acscatal.6b00750
  20. Gilkey, M. J.; Panagiotopoulou, P.; Mironenko, A. V.; Jenness, G. R.; Vlachos, D. G.; and Xu, B. Mechanistic Insights into Metal-Lewis Acid Mediated Catalytic Transfer Hydrogenation of Furfural to 2-Methylfuran. ACS Catalysis, 2015, 5(7), 3988-3994. https://doi.org/10.1021/acscatal.5b00586
  21. Mironenko, A. V.; Gilkey, M. J.; Panagiotopoulou, P.; Facas, G.; Vlachos, D. G.; and Xu, B. Ring Activation of Furanic Compounds on Ruthenium-Based Catalysts. The Journal of Physical Chemistry C, 2015, 119(11), 6075-6085. https://doi.org/10.1021/jp512649b

*Co-first authors. #Corresponding authors