Publications

Publications from the last 5 years

Bold and italicized authors indicate former/current group members

Full list of Publications/Conference Presentations can be found at Charles' Google Scholar

2024

  1. A. Ritter, K.; G. Mason, K.; Yew, S.; T. Perryman, J.; C. Ortiz-Rodríguez, J.; R. Singstock, N.; Bille, B. A. W.; B. Musgrave, C.; M. Velázquez, J. Electrochemical Control over Stoichiometry via Cation Intercalation into Chevrel-Phase Sulphides (Cu x Mo 6 S 8 , x = 1–3). Journal of Materials Chemistry A2024, 12 (12), 7199–7206. DOI: 10.1039/D3TA07333E.

2023

  1. Jenkins, A. H.; Dunphy, E. E.; Toney, M. F.; Musgrave, C. B.; Medlin, J. W. Tailoring the Near-Surface Environment of Rh Single-Atom Catalysts for Selective CO2 Hydrogenation. ACS Catal.2023, 13 (23), 15340–15350. DOI: 10.1021/acscatal.3c03768
  2. Adhikari, S.; Clary, J.; Sundararaman, R.; Musgrave, C.; Vigil-Fowler, D.; Sutton, C. Accurate Prediction of HSE06 Band Structures for a Diverse Set of Materials Using Δ-Learning. Chem. Mater.2023, 35 (20), 8397–8405.DOI: 10.1021/acs.chemmater.3c01131.
  3. Tezak, C. R.; Singstock, N. R.; Alherz, A. W.; Vigil-Fowler, D.; Sutton, C. A.; Sundararaman, R.; Musgrave, C. B. Revised Nitrogen Reduction Scaling Relations from Potential-Dependent Modeling of Chemical and Electrochemical Steps. ACS Catal.2023, 13 (19), 12894–12903. DOI: 10.1021/acscatal.3c01978.
    Pictorial abstract representing steps of NRR
  4. Al Khulaifi, F. M.; Alsunni, Y. A.; Musgrave, C. B.; Holewinski, A.; Medlin, J. W. Impact of Pretreatment and Thiol Modifiers on the Partial Oxidation of Glutaraldehyde Using Pd/Al2O3. Applied Catalysis A: General2023, 661, 119229. DOI: 10.1016/j.apcata.2023.119229.
  5. O’Toole, R. J.; Yoon, B.; Ghose, S.; Weimer, A. W.; Musgrave, C. B.; Raj, R. In-Operando Synchrotron Experiments of Flash Sintering Carried out in Current Rate Mode. Journal of the American Ceramic Society2023, 106 (7), 3999–4004. DOI: 10.1111/jace.19049.
  6. Xian, R. P.; Morelock, R. J.; Hadar, I.; Musgrave, C. B.; Sutton, C. From Structure Mining to Unsupervised Exploration of Atomic Octahedral Networks. arXiv June 21, 2023. DOI: 10.48550/arXiv.2306.12272.
  7. Bare, Z. J. L.; Morelock, R. J.; Musgrave, C. B. Dataset of Theoretical Multinary Perovskite Oxides. Sci Data2023, 10 (1), 244. DOI: 10.1038/s41597-023-02127-w.
  8. Alsunni, Y. A.; Musgrave, C. B. Effect of Applied Potential on Metal Surfaces: Surface Energy, Wulff Shape and Charge Distribution. Applied Surface Science2023, 610, 155147. DOI: 10.1016/j.apsusc.2022.155147.

2022

  1. Petersen, H. A.; Alherz, A. W.; Stinson, T. A.; Huntzinger, C. G.; Musgrave, C. B.; Luca, O. R. Predictive Energetic Tuning of C-Nucleophiles for the Electrochemical Capture of Carbon Dioxide. iScience 2022, 25 (4), 103997. DOI: 10.1016/j.isci.2022.103997.
  2. O’Toole, R. J.; Hill, C.; Buur, P. J.; Bartel, C. J.; Gump, C. J.; Musgrave, C. B.; Weimer, A. W. Hydrolysis Protection and Sintering of Aluminum Nitride Powders with Yttria Nanofilms.J. Am. Ceram. Soc.2022, 105 (5), 3123–3127. DOI: 10.1111/jace.18310.
  3. Millican, S. L.; Deml, A. M.; Papac, M.; Zakutayev, A.; O’Hayre, R.; Holder, A. M.; Musgrave, C. B.; Stevanović, V. Predicting Oxygen Off-Stoichiometry and Hydrogen Incorporation in Complex Perovskite Oxides. Chem. Mater.2022, 34 (2), 510–518. DOI: 10.1021/acs.chemmater.0c04765.
  4. Millican, S. L.; Clary, J. M.; Musgrave, C. B.; Lany, S. Redox Defect Thermochemistry of FeAl2O4 Hercynite in Water Splitting from First-Principles Methods.Chem. Mater.2022, 34 (2), 519–528. DOI: 10.1021/acs.chemmater.1c01049.
  5. Bull, S. K.; Champ, T.; Raj, S.; Weimer, A. W.; Musgrave, C. B. Ab Initio Screening of Refractory Nitrides and Carbides for High Temperature Hydrogen Permeation Barriers.J. Nucl. Mater.2022, 563, 153611. DOI: 10.1016/j.jnucmat.2022.153611
  6. Bare, Z. J. L.; Morelock, R. J.; Musgrave, C. B. A Computational Framework to Accelerate the Discovery of Perovskites for Solar Thermochemical Hydrogen Production: Identification of Gd Perovskite Oxide Redox Mediators. Adv. Funct. Mater. 2022, 2200201. DOI:10.1002/adfm.202200201.
    workflow to identify new gadolinium based complex perovskites for solar thermocehmical hydrogen (STCH) production

  7. Hyler, F. P.; Bille, B. A. W.; Ortíz-Rodríguez, J. C.; Sanz-Matias, A.; Roychoudhury, S.; Perryman, J. T.; Patridge, C. J.; Singstock, N. R.; Musgrave, C. B.; Prendergast, D.; Velázquez, J. M. X-Ray Absorption Spectroscopy Insights on the Structure Anisotropy and Charge Transfer in Chevrel Phase Chalcogenides.Phys. Chem. Chem. Phys.2022, 24 (28), 17289–17294. DOI: 10.1039/D1CP04851A.

  8. Morelock, R. J.; Bare, Z. J. L.; Musgrave, C. B. Bond-Valence Parameterization for the Accurate Description of DFT Energetics.J. Chem. Theory Comput.2022. DOI: 10.1021/acs.jctc.1c01113.

  9. Singstock, N. R.; Musgrave, C. B. How the Bioinspired Fe2Mo6S8 Chevrel Breaks Electrocatalytic Nitrogen Reduction Scaling Relations.J. Am. Chem. Soc.2022, 144 (28), 12800–12806. DOI: 10.1021/jacs.2c03661.

  10. Brimley, P.; Almajed, H.; Alsunni, Y.; Alherz, A. W.; Bare, Z. J. L.; Smith, W. A.; Musgrave, C. B. Electrochemical CO2 Reduction over Metal-/Nitrogen-Doped Graphene Single-Atom Catalysts Modeled Using the Grand-Canonical Density Functional Theory.ACS Catal.2022, 12 (16), 10161–10171. DOI: 10.1021/acscatal.2c01832.

    workflow used to identify the governing effects for CO2 electro-reduction over metal-nitrogen-doped graphene catalysts

  11. Alherz, A. W.; Petersen, H. A.; Singstock, N. R.; Sur, S. N.; Musgrave, C. B.; Luca, O. R. Predictive Energetic Tuning of Quinoid O-Nucleophiles for the Electrochemical Capture of Carbon Dioxide. Energy Adv.2022, 1 (11), 900–907. DOI: 10.1039/D2YA00114D.

2021

  1. Weerasooriya, R. B.; Gesiorski, J. L.; Alherz, A.; Ilic, S.; Hargenrader, G. N.; Musgrave, C. B.; Glusac, K. D. Kinetics of Hydride Transfer from Catalytic Metal-Free Hydride Donors to CO2. J. Phys. Chem. Lett.2021, 12 (9), 2306–2311. DOI: 10.1021/acs.jpclett.0c03662.
  2. Huang, S.; Kim, K.; Musgrave, G. M.; Sharp, M.; Sinha, J.; Stansbury, J. W.; Musgrave, C. B.; Bowman, C. N. Determining Michael Acceptor Reactivity from Kinetic, Mechanistic, and Computational Analysis for the Base-Catalyzed Thiol-Michael Reaction.Polym. Chem.2021, 12 (25), 3619–3628. DOI: 10.1039/D1PY00363A.
  3. Singstock, N. R.; Ortiz-Rodríguez, J. C.; Perryman, J. T.; Sutton, C.; Velázquez, J. M.; Musgrave, C. B. Machine Learning Guided Synthesis of Multinary Chevrel Phase Chalcogenides.J. Am. Chem. Soc.2021, 143 (24), 9113–9122. DOI: 10.1021/jacs.1c02971.
    machine learning guided synthesis of new multinary chevrel phase chalogenides for energy materials applications
  4. Bull, S. K.; Champ, T. A.; Raj, S. V.; O’Brien, R. C.; Musgrave, C. B.; Weimer, A. W. Atomic Layer Deposited Boron Nitride Nanoscale Films Act as High Temperature Hydrogen Barriers. Appl. Surf. Sci.2021, 565, 150428. DOI: 10.1016/j.apsusc.2021.150428.
  5. Alkhater, M. F.; Alherz, A. W.; Musgrave, C. B. Diazaphospholenes as Reducing Agents: A Thermodynamic and Electrochemical DFT Study. Phys. Chem. Chem. Phys.2021, 23 (33), 17794–17802. DOI: 10.1039/D1CP02193A.
  6. Kim, K.; Sinha, J.; Stansbury, J. W.; Musgrave, C. B. Visible-Light Photoinitiation of (Meth)Acrylate Polymerization with Autonomous Post-Conversion. Macromolecules2021, 54 (17), 7702–7715. DOI: 10.1021/acs.macromol.1c00761.
  7. Kim, K.; Mascarenas, A.; Musgrave, C. B.; Stansbury, J. W. Relocation and Reinforcement of the Adhesive/Composite Interface with Spontaneous Amine-Peroxide Interfacial Polymerization.Dent. Mater.2021, 37 (12), 1865–1872. DOI: 10.1016/j.dental.2021.09.017.
  8. Park, J. E.; Bare, Z. J. L.; Morelock, R. J.; Rodriguez, M. A.; Ambrosini, A.; Musgrave, C. B.; McDaniel, A. H.; Coker, E. N. Computationally Accelerated Discovery and Experimental Demonstration of Gd0.5La0.5Co0.5Fe0.5O3 for Solar Thermochemical Hydrogen Production.Front. Energy Res.2021, 9. DOI: 10.3389/fenrg.2021.750600
  9. Alsunni, Y. A.; Alherz, A. W.; Musgrave, C. B. Electrocatalytic Reduction of CO2 to CO over Ag(110) and Cu(211) Modeled by Grand-Canonical Density Functional Theory.J. Phys. Chem. C2021, 125 (43), 23773–23783. DOI: 10.1021/acs.jpcc.1c07484.
    differences in mechanisms predicted by computational hydrogen electrode and grand canonical DFT
  10. Jenkins, A. H.; Musgrave, C. B.; Medlin, J. W. Altering Linear Scaling Relationships on Metal Catalysts via Ligand–Adsorbate Hydrogen Bonding.J. Phys. Chem. C2021, 125 (43), 23791–23802. DOI: 10.1021/acs.jpcc.1c07550.
  11. Calvinho, K. U. D.; Alherz, A. W.; Yap, K. M. K.; Laursen, A. B.; Hwang, S.; Bare, Z. J. L.; Clifford, Z.; Musgrave, C. B.; Dismukes, G. C. Surface Hydrides on Fe2P Electrocatalyst Reduce CO2 at Low Overpotential: Steering Selectivity to Ethylene Glycol.J. Am. Chem. Soc.2021, 143 (50), 21275–21285. DOI: 10.1021/jacs.1c03428.

2020

  1. Myren, T. H. T.; Alherz, A.; Stinson, T. A.; Huntzinger, C. G.; Lama, B.; Musgrave, C. B.; Luca, O. R. Metalloradical Intermediates in Electrocatalytic Reduction of CO2 to CO: Mn versus Re Bis-N-Heterocyclic Carbene Pincers. Dalton Trans.2020, 49 (7), 2053–2057. DOI: 10.1039/C9DT04691G.
  2. Han, Y.; Trottier, R.; Siol, S.; Matthews, B.; Young, M.; Musgrave, C. B.; Lany, S.; Tate, J.; Zhang, Q.; Holder, A. M.; Zakutayev, A. Templated Growth of Metastable Polymorphs on Amorphous Substrates with Seed Layers.Phys. Rev. Appl.2020, 13 (1), 014012. DOI: 10.1103/PhysRevApplied.13.014012.
  3. Clary, J. M.; Norman, S. A. V.; Funke, H. H.; Su, D.; Musgrave, C. B.; Weimer, A. W. Highly Dispersed Co Deposited on Al2O3 Particles via CoCp2 + H2 ALD. Nanotechnology2020, 31 (17), 175703. DOI: 10.1088/1361-6528/ab68e1.
  4. Myren, T. H. T.; Alherz, A.; Thurston, J. R.; Stinson, T. A.; Huntzinger, C. G.; Musgrave, C. B.; Luca, O. R. Mn-Based Molecular Catalysts for the Electrocatalytic Disproportionation of CO2 into CO and CO32–.ACS Catal.2020, 10 (3), 1961–1968. DOI: 10.1021/acscatal.9b04773.
  5. Bartel, C. J.; Clary, J. M.; Sutton, C.; Vigil-Fowler, D.; Goldsmith, B. R.; Holder, A. M.; Musgrave, C. B. Inorganic Halide Double Perovskites with Optoelectronic Properties Modulated by Sublattice Mixing. J. Am. Chem. Soc.2020, 142 (11), 5135–5145. DOI: 10.1021/jacs.9b12440.
    DFT guided discovery of inorganic halide perovskites
  6. O’Toole, R. J.; Buur, P. J.; Gump, C. J.; Musgrave, C. B.; Weimer, A. W. Solid-State Sintering of Core-Shell Ceramic Powders Fabricated by Particle Atomic Layer Deposition. J. Am. Ceram. Soc.2020, 103 (8), 4101–4109. DOI: 10.1111/jace.17079.
  7. Bull, S. K.; McNeary, W. W.; Adkins, C. A.; Champ, T. A.; Hill, C. A.; O’Brien, R. C.; Musgrave, C. B.; Weimer, A. W. Atomic Layer Deposition of Tungsten Nitride Films as Protective Barriers to Hydrogen.Appl. Surf. Sci.2020, 507, 145019. DOI: 10.1016/j.apsusc.2019.145019.
  8. Han, Y.; Millican, S. L.; Liu, J.; Bauers, S. R.; Siol, S.; Lany, S.; Al-Jassim, M.; Musgrave, C. B.; Holder, A. M.; Zakutayev, A. Wurtzite Materials in Alloys of Rock Salt Compounds.J. Mater. Res.2020, 35 (8), 972–980. DOI: 10.1557/jmr.2019.402.
  9. Trottier, R. M.; Bare, Z. J. L.; Millican, S. L.; Musgrave, C. B. Predicting Spinel Disorder and Its Effect on Oxygen Transport Kinetics in Hercynite.ACS Appl. Mater. Interfaces2020, 12 (21), 23831–23843. DOI: 10.1021/acsami.0c02819.
  10. Singstock, N. R.; Bartel, C. J.; Holder, A. M.; Musgrave, C. B. High-Throughput Analysis of Materials for Chemical Looping Processes.Adv. Energy Mater.2020, 10 (27), 2000685. DOI: 10.1002/aenm.202000685.
  11. Millican, S. L.; Androshchuk, I.; Tran, J. T.; Trottier, R. M.; Bayon, A.; Al Salik, Y.; Idriss, H.; Musgrave, C. B.; Weimer, A. W. Oxidation Kinetics of Hercynite Spinels for Solar Thermochemical Fuel Production.Chem. Eng. J.2020, 401, 126015. DOI: 10.1016/j.cej.2020.126015.
  12. Kim, K.; Sinha, J.; Gao, G.; Childress, K. K.; Sartor, S. M.; Salazar, A. M.; Huang, S.; Musgrave, C. B.; Stansbury, J. W. High-Efficiency Radical Photopolymerization Enhanced by Autonomous Dark Cure.Macromolecules 2020, 53 (13), 5034–5046. DOI: 10.1021/acs.macromol.0c01023.
  13. Ortiz-Rodríguez, J. C.; Singstock, N. R.; Perryman, J. T.; Hyler, F. P.; Jones, S. J.; Holder, A. M.; Musgrave, C. B.; Velázquez, J. M. Stabilizing Hydrogen Adsorption through Theory-Guided Chalcogen Substitution in Chevrel-Phase Mo6X8 (X=S, Se, Te) Electrocatalysts.ACS Appl. Mater. Interfaces2020, 12 (32), 35995–36003. DOI: 10.1021/acsami.0c07207.
    relationship between X site electronegativity and proton adsorption strength for Chevrel phase chalogenides
  14. Lilova, K.; Perryman, J. T.; Singstock, N. R.; Abramchuk, M.; Subramani, T.; Lam, A.; Yoo, R.; Ortiz-Rodríguez, J. C.; Musgrave, C. B.; Navrotsky, A.; Velázquez, J. M. A Synergistic Approach to Unraveling the Thermodynamic Stability of Binary and Ternary Chevrel Phase Sulfides. Chem. Mater.2020, 32 (16), 7044–7051. DOI: 10.1021/acs.chemmater.0c02648.
  15. Trottier, R. M.; Millican, S. L.; Musgrave, C. B. Modified Single Iteration Synchronous-Transit Approach to Bound Diffusion Barriers for Solid-State Reactions.J. Chem. Theory Comput.2020, 16 (9), 5912–5922. DOI: 10.1021/acs.jctc.0c00552.
  16. Clary, J. M.; Holder, A. M.; Musgrave, C. B. Computationally Predicted High-Throughput Free-Energy Phase Diagrams for the Discovery of Solid-State Hydrogen Storage Reactions.ACS Appl. Mater. Interfaces2020, 12 (43), 48553–48564. DOI: 10.1021/acsami.0c13298.
  17. Musgrave III, C. B.; Kim, K.; Singstock, N. R.; Salazar, A. M.; Stansbury, J. W.; Musgrave, C. B. Computational and Experimental Evaluation of Peroxide Oxidants for Amine–Peroxide Redox Polymerization.Macromolecules 2020, 53 (22), 9736–9746. https://doi.org/10.1021/acs.macromol.0c02069.

2019

  1. Lim, C.-H.; Ilic, S.; Alherz, A.; Worrell, B. T.; Bacon, S. S.; Hynes, J. T.; Glusac, K. D.; Musgrave, C. B. Benzimidazoles as Metal-Free and Recyclable Hydrides for CO2 Reduction to Formate.J. Am. Chem. Soc.2019, 141 (1), 272–280. DOI: 10.1021/jacs.8b09653.
  2. Ilic, S.; Alherz, A.; Musgrave, C. B.; Glusac, K. D. Importance of Proton-Coupled Electron Transfer in Cathodic Regeneration of Organic Hydrides.Chem. Commun.2019, 55 (39), 5583–5586. DOI: 10.1039/C9CC00928K.
  3. Love, D.; Kim, K.; Domaille, D. W.; Williams, O.; Stansbury, J.; Musgrave, C.; Bowman, C. Catalyst-Free, Aza-Michael Polymerization of Hydrazides: Polymerizability, Kinetics, and Mechanistic Origin of an α-Effect. Polym. Chem. 2019, 10 (42), 5790–5804. DOI: 10.1039/C9PY01199D.
  4. Bartel, C. J.; Weimer, A. W.; Lany, S.; Musgrave, C. B.; Holder, A. M. The Role of Decomposition Reactions in Assessing First-Principles Predictions of Solid Stability.Npj Comput. Mater. 2019, 5 (1), 1–9. DOI: 10.1038/s41524-018-0143-2.
  5. Bartel, C. J.; Sutton, C.; Goldsmith, B. R.; Ouyang, R.; Musgrave, C. B.; Ghiringhelli, L. M.; Scheffler, M. New Tolerance Factor to Predict the Stability of Perovskite Oxides and Halides. Sci. Adv. 2019, 5 (2), eaav0693. DOI: 10.1126/sciadv.aav0693.
    single and double perovskite structure and periodic table showing the different compositions
  6. Kim, K.; Singstock, N. R.; Childress, K. K.; Sinha, J.; Salazar, A. M.; Whitfield, S. N.; Holder, A. M.; Stansbury, J. W.; Musgrave, C. B. Rational Design of Efficient Amine Reductant Initiators for Amine–Peroxide Redox Polymerization. J. Am. Chem. Soc.2019, 141 (15), 6279–6291. DOI: 10.1021/jacs.8b13679.
  7. Bartel, C. J.; Rumptz, J. R.; Weimer, A. W.; Holder, A. M.; Musgrave, C. B. High-Throughput Equilibrium Analysis of Active Materials for Solar Thermochemical Ammonia Synthesis.ACS Appl. Mater. Interfaces.2019, 11 (28), 24850–24858. DOI: 10.1021/acsami.9b01242.
  8. O’Toole, R. J.; Bartel, C. J.; Kodas, M. U.; Horrell, A. J.; Ricote, S.; Sullivan, N. P.; Gump, C. J.; Musgrave, C. B.; Weimer, A. W. Particle Atomic Layer Deposition of Alumina for Sintering Yttria-Stabilized Cubic Zirconia. J. Am. Ceram. Soc.2019, 102 (5), 2283–2293. DOI: 10.1111/jace.16091.
  9. Childress, K. K.; Kim, K.; Glugla, D. J.; Musgrave, C. B.; Bowman, C. N.; Stansbury, J. W. Independent Control of Singlet Oxygen and Radical Generation via Irradiation of a Two-Color Photosensitive Molecule.Macromolecules 2019, 52 (13), 4968–4978. DOI: 10.1021/acs.macromol.9b00424.
  10. Hoskins, A. L.; Gossett, T. A.; Musgrave, C. B.; Weimer, A. W. The Effect of Ultrathin ALD Films on the Oxidation Kinetics of SiC in High-Temperature Steam.Chem. Eng. Sci.2019, 201, 230–236. DOI: 10.1016/j.ces.2019.02.044.
  11. Hoskins, A. L.; Millican, S. L.; Czernik, C. E.; Alshankiti, I.; Netter, J. C.; Wendelin, T. J.; Musgrave, C. B.; Weimer, A. W. Continuous On-Sun Solar Thermochemical Hydrogen Production via an Isothermal Redox Cycle. Appl. Energy2019, 249, 368–376. DOI: 10.1016/j.apenergy.2019.04.169.
  12. Jenkins, A. H.; Musgrave, C. B.; Medlin, J. W. Enhancing Au/TiO2 Catalyst Thermostability and Coking Resistance with Alkyl Phosphonic-Acid Self-Assembled Monolayers. ACS Appl. Mater. Interfaces.2019, 11 (44), 41289–41296. DOI: 10.1021/acsami.9b13170.
  13. Hoskins, A. L.; McNeary, W. W.; Millican, S. L.; Gossett, T. A.; Lai, A.; Gao, Y.; Liang, X.; Musgrave, C. B.; Weimer, A. W. Nonuniform Growth of Sub-2 Nanometer Atomic Layer Deposited Alumina Films on Lithium Nickel Manganese Cobalt Oxide Cathode Battery Materials. ACS Appl. Nano Mater.2019, 2 (11), 6989–6997. DOI: 10.1021/acsanm.9b01490.