Charles Musgrave
Robert H. Davis Professor • Associate Dean of Graduate Programs, College of Engineering and Applied Science • Fellow, Renewable and Sustainable Energy Institute • Fellow, Materials Science and Engineering Program
Chemical and Biological Engineering • Materials Science and Engineering Program • Renewable and Sustainable Energy Institute

Office: JSCBB E1B45
Mailbox: 596 UCB


PhD, California Institute of Technology, 1994
MS, California Institute of Technology, 1990
BS, University of California at Berkeley, 1988


  • Boulder, Faculty Assembly Award for Excellence in Research, Scholarly, and Creative Work (2020)
  • Outstanding Research Award, College of Engineering, University of Colorado Boulder (2017)
  • Outstanding Service Award, Department of Chemical and Biological Engineering, University of Colorado Boulder (2017)
  • Undergraduate Teaching Award, Department of Chemical and Biological Engineering, University of Colorado Boulder (2013)
  • NSF US-Japan Nanoscience and Technology Young Scientist Exchange Program (2003)
  • AIChE NorCal Excellence Award for Academic Teaching (2003)
  • Charles Powell Fellow, Stanford University (1997)
  • First Feynman Prize in Nanotechnology (1993)

Selected Publications

  • Bare, Z.J.L, R. Morelock, C.B. Musgrave, “A Computational Framework to Accelerate the Discovery of Perovskites for Solar Thermochemical Hydrogen Production; Identification of Gd Perovskite Oxide Redox Mediators,” Advanced Functional Materials, 32 (25), 2200201 (2022). DOI: 10.1002/adfm.202200201 
  • Singstock, R.R., and C. B. Musgrave, “How the Bio-Inspired Fe2Mo6S8 Chevrel Breaks Electrocatalytic Nitrogen Reduction Scaling Relations,” Journal of the American Chemical Society, 144 (28), 12800-12806 (2022). DOI: 10.1021/jacs.2c03661
  • Brimley, P., A. Hussain, A. Alherz, Z. Bare, Y. Alsunni, W. Smith, and C. Musgrave, “The Effect of the Applied Potential on the Electrochemical Reduction of CO2 to CO over MN4C Electrocatalysts Using Grand-Canonical Density Functional  Theory,” ACS Catalysis, 12, 10161-10171 (2022). DOI: 10.1021/acscatal.2c01832
  • Millican, S., J. Clary, A. Holder, C. Musgrave, S. Lany, “Redox Defect Thermochemistry of FeAl2O4 Hercynite in Water-splitting from First Principles Methods,” Chemistry of Materials, 34 (2) 519-528 (2022). DOI: 10.1021/acs.chemmater.1c01049
  • Singstock, N., J. Ortiz-Rodríquez, J. Perryman, C. Sutton, J. Velázquez, and C. Musgrave, “Machine Learning Guided Synthesis of Multinary Chevrel Phase Chalcogenides”, Journal of the American Chemical Society, 143 (24), 9113 (2021). DOI: 10.1021/jacs.1c02971
  • Calvinho, K., K. Yap, A. Alherz, A. Laursen, S. Hwang, Z. Bare, C. Musgrave*, G. Dismukes*, “Surface Hydrides on Fe2P Electrocatalyst Reduce CO2 at Low Overpotential: Steering Selectivity to Ethylene Glycol,” Journal of the American Chemical Society, 143 (50) 21275-21285 (2021). DOI: 10.1111/jace.18310
  • Lilova, K., J. Perryman, N. Singstock, M. Abramchuk, N. Singstock, T. Subramani, A. Lam, R. Yoo, J. Ortiz-Rodriguez, C. Musgrave, A. Navrotsky and J. Velazquez, “Unraveling the Thermodynamic Stability of Binary and Ternary Chevrel Phase Sulfides,” Chemistry of Materials, 32 (16), 7044 (2020). DOI: 10.1021/acs.chemmater.0c02648
  • Bartel, C.J., J.M. Clary, C. Sutton, D. Vigil-Fowler, B.R. Goldsmith, A.M. Holder, C.B. Musgrave, "Inorganic Halide Double Perovskites with Optoelectronic Properties Modulated by Sublattice Mixing,” Journal of the American Chemical Society 142 (11), 5135-5145 (2020). DOI: 10.1021/jacs.9b12440
  • Singstock, N.R., C.J. Bartel, A.M. Holder, C.B. Musgrave, "High‐Throughput Analysis of Materials for Chemical Looping Processes,” Advanced Energy Materials, 2000685 (2020). DOI: 10.1002/aenm.202000685
  • Bartel, C.J., C. Sutton, B.R. Goldsmith, R. Ouyang, C.B. Musgrave, L.M. Ghiringhelli, M. Scheffler, “New Tolerance Factor to Predict Perovskite Oxide and Halide Stability,” Science Advances, 5 (2), eaav0693 (2019).
  • Kim, K., N.R. Singstock, K.K. Childress, J. Sinha, A.M. Salazar, S.N. Whitfield, A.M. Holder, J.W. Stansbury, C.B. Musgrave, "Rational Design of Efficient Amine Reductant Initiators for Amine–Peroxide Redox Polymerization’” Journal of the American Chemical Society 141, 6279-6291 (2019). DOI: 10.1021/jacs.8b13679
  • Lim, C., S. Ilic, A. Alherz, B. Worrell, S. Bacon, J. Hynes, K. Glusac and C. Musgrave, “Benzimidazoles as Metal-Free and Renewable Hydrides for CO2 Reduction to Formate,” Journal of the American Chemical Society, 141 (1), 272-280 (2019). DOI: 10.1021/jacs.8b09653
  • Mavila, S., B. Worrell, H. Culver, T. Goldman, C. Wang, C-H Lim, D. Domaille, S. Pattanayak, M. McBride, C. Musgrave and C. Bowman, “Dynamic and Responsive DNA-Like Polymers,” Journal of the American Chemical Society 140, 13594-135-98 (2018). DOI: 10.1021/jacs.8b09105
  • Bartel, C.J., S.L. Millican, A.M. Deml, J.R. Rumptz, W. Tumas, A.W. Weimer, S. Lany, V. Stevanovic, C. B. Musgrave,* and A.M. Holder*, “Machine Learning The Gibbs Energy of Inorganic Crystalline Solids,” Nature Communications, 9 (2018). DOI: 10.1038/s41467-018-06682-4
  • Young, M., A. Holder, C. Musgrave, “The Unified Electrochemical Band Diagram Framework: Understanding the Driving Forces for Materials Electrochemistry,” Advanced Functional Materials, 28, 1803439 (2018).  DOI: 10.1002/adfm.201803439
  • Worrell, B., M. McBride, G. Lyon, L. Cox, C. Wang, S. Mavilla, C-H. Lim, H. Coley, C. Musgrave, Y. Ding and C. Bowman, “Bistable and Photoswitchable States of Matter,” Nature Communications, 9, (2018). DOI: 10.1038/s41467-018-05300-7
  • Ilic, S. A. Alherz, C.B. Musgrave, K.D. Glusac*, “Thermodynamic and Kinetic Hydricities of Metal-Free Hydrides,” Chemical Society Reviews, 47, 2809-2836 (2018). DOI: 10.1039/C7CS00171A
  • Ellis, L.D., R.M. Trottier, C.B. Musgrave, D.K. Schwartz, and J.W. Medlin*, “Controlling the Surface Reactivity of Titania via Electronic Tuning of Self-Assembled Monolayers,” ACS Catalysis, 7 (12), 8351-8357 (2017). DOI: 10.1021/acscatal.7b02789
  • Lim, C.H, M.D. Ryan, B.G. McCarthy, J.C. Theriot, S.M. Sartor, N.H. Damrauer, C.B. Musgrave, and G.M. Miyake, “Intramolecular Charge Transfer and Ion Pairing in N, N-Diaryl Dihydrophenazine Photoredox Catalysts for Efficient Organocatalyzed Atom Transfer Radical Polymerization,” Journal of the American Chemical Society, 139 (1), 348-355 (2017). DOI: 10.1021/jacs.6b11022
  • Pearson, R., C.H. Lim, B. McCarthy, C.B. Musgrave, and G.M. Miyake, “Organocatalyzed Atom Transfer Radical Polymerization Using N-Aryl Phenoxazines as Photoredox Catalysts,”  Journal of the American Chemical Society, 138 (35), 11399-11407 (2016). DOI: 10.1021/jacs.6b08068
  • Theriot, J.C., C.H. Lim, H. Yang, M.D. Ryan, C.B. Musgrave and G.M. Miyake, “Organocatalyzed Atom Transfer Radical Polymerization Driven by Visible Light," Science, 352 (6289), 1082-1086 (2016). DOI: 10.1126/science.aaf3935
  • Muhich, C.L., B. Ehrhart, V. Witte, S.L. Miller, E. Coker, C.B. Musgrave, A.W. Weimer, “Predicting the Solar Thermochemical Water Splitting Ability and Reaction Mechanism of Metal Oxides: a Case Study of the Hercynite Family of Water Splitting Cycles,” Energy and Environmental Science, 8, 3687-3699 (2015). DOI: 10.1039/C5EE01979F
  • Lim, C., A. Holder, J. Hynes and C. Musgrave, “Reduction of CO2 to Methanol Catalyzed by a Biomimetic Organo-hydride Produced from Pyridine,” Journal of the American Chemical Society, 136 (45), 16081-16095 (2014). DOI: 10.1021/ja510131a
  • Deml, A., V. Stevanovic, C. Muhich, R. O’Hayre and C. Musgrave, “Band Gap and Oxide Enthalpy of Formation as Accurate Descriptors of Oxygen Vacancy Formation Energetics,” Energy and Environmental Science, 7 (6), 1996-2004 (2014). DOI:10.1039/C3EE43874K
  • Aguirre Soto, A., C. Lim, A. Hwang, C. Musgrave and J. Stansbury, “Visible-Light Organic Photocatalysis for Latent Radical-Initiated Polymerization via 2e−/1H+ Transfers: Initiation with Parallels to Photosynthesis," Journal of the American Chemical Society, 136 (20), 7418-7427 (2014).
  • Lim, C., A. Holder and C. Musgrave, “Mechanism of Homogeneous Reduction of CO2 by Pyridine: Proton Relay in Aqueous Solvent and Aromatic Stabilization,” Journal of the American Chemical Society, 135 (10), 142-154 (2013). DOI: 10.1021/ja3064809
  • Muhich, C., B. Evanko, K. Weston, P. Lichty, X. Liang, J. Martinek, C. Musgrave, and A. Weimer, “Efficient Generation of H2 by Splitting Water with an Isothermal Redox Cycle," Science, 341 (6145) 540-542 (2013). DOI: 10.1126/science.1239454
  • Zimmerman, P., C. Musgrave and M. Head-Gordon, “A Correlated View of Singlet Fission,” Accounts of Chemical Research, 46(6) 1339-1347 (2013). DOI: 10.1021/ar3001734
  • Holder, A., K. Osborn, C. Lobb, and C. Musgrave, “Bulk and Surface Tunneling Hydrogen Defects in Alumina," Physical Review Letters, 111 (6), 065901-065905 (2013). DOI: 10.1103/PhysRevLett.111.065901
  • Ford, D., L. Nielsen, S. Zuend, C. Musgrave and E. Jacobsen, “Mechanistic Basis for High Stereoselectivity and Broad Substrate Scope in the (salen)Co(III)-Catalyzed Hydrolytic Kinetic Resolution,” Journal of the American Chemical Society, 135 (41), 15595-15608 (2013). DOI: 10.1021/ja408027p
  • Zimmerman, P., Z. Zhang, and C. Musgrave, “Generation of Multiple Triplet Excitons in Pentacene by Singlet Fission Through Doubly-Excited Dark States,” Nature Chemistry, 2, 648-652 (2010). Nature Chemistry Highlighted Article.  DOI: 10.1038/NCHEM.694

Research Interests

Catalysis for energy conversion and storage, photovoltaics, batteries

Our research program focuses on modeling molecular processes in important engineering problems. Our approach is fundamental and interdisciplinary and combines using quantum mechanics and machine learning to study chemical kinetics, and surface, interfacial and materials chemistry. We aim to develop a fundamental atomistic and mechanistic understanding of the processes underlying important technologies and to exploit this understanding to discover, design and computationally prototype new materials, molecules and processes. Problems we investigate include modeling molecules and materials for catalysis and electrocatalysis, batteries, solar cells and solar thermal water splitting.

Computationally Accelerated Discovery of Catalysts and Materials for Energy Conversion and Storage

We use quantum simulations and machine learning to discover and design molecules and materials for the conversion and storage of energy, including; electrocatalysts for the conversion of CO2 to valuable products and to reduce nitrogen to ammonia. We also model the materials and interfaces of batteries to discover promising new battery materials and to understand the processes that occur at their interfaces that affect their performance and degradation. We also use modeling to accelerate the discovery of new light absorbing materials for solar cells and redox mediators for solar thermal water splitting.

Electronic Structure of Interfaces

Interfaces between specific dissimilar materials have properties that enable many critical technologies including solar cells, flash memory, transistors, fuel cells and batteries. We model the electronic properties of novel interface structures to computationally study, design and develop new interface technologies for batteries, electrocatalysis and solar cells. One specific area that we focus on is using advanced methods to realistically model the complex environment of the electrified interfaces of electrocatalysts and batteries.