Charles Musgrave
Chemical and Biological Engineering


MSE Areas: Computational materials science, quantum simulations, photovoltaics, photopolymerization, thin films, catalysis, energy storage materials, pseudocapacitor materials

Catalysis for energy conversion and storage; photovoltaics; batteries; photopolymerization; atomic and molecular layer deposition; and nanotechnology Our research program focuses on using quantum mechanics to simulate molecular processes in important engineering problems. Our approach is fundamental and interdisciplinary and combines quantum mechanics, chemical kinetics, photophysics and chemistry, and surface, interfacial and materials chemistry. We aim to develop a fundamental molecular and mechanistic understanding of the processes underlying important technologies and to exploit this understanding to computationally prototype and design new engineering solutions. Problems we investigate include the discovery and design of catalysts and materials for the conversion and storage of energy, photocatalytic CO2 reduction, and the chemistry of materials processing for microelectronics, photopolymerization and nanofabrication.

Selected Publications

  • Holder, A., K. Osborn, C. Lobb, and C. Musgrave, “Bulk and Surface Tunneling Hydrogen Defects in Alumina”, Phys. Rev. Lett., 111 (6), 065901-065905 (2013). DOI: 10.1103/PhysRevLett.111.065901
  • 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
  • Muhich, C., J. Westcott, T. Morris, A. Weimer, and C. Musgrave, “The Effect of N and B Doping on Graphene and the Adsorption and Migration Behavior of Pt Atoms”, Journal of Physical Chemistry C, 117(20), 10523-10535 (2013). DOI: 10.1021/jp401665r
  • 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
  • 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., Y. Zhou, A. Holder, A. Weimer and C. Musgrave, “The Effect of Surface Deposited Pt on the Photactivity of TiO2,” Journal of Physical Chemistry C, 116, 10138-10149 (2012). DOI: 10.1021/jp301862m
  • 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.
  • Zimmerman, P., A. Paul, Z. Zhang, and C. Musgrave, “The Role of Free N-Heterocyclic Carbene in the Catalytic Dehydrogenation of Ammonia-Borane in the Ni NHC System,” Angewandte Chemie International Edition, 48, 2201-2205 (2009).
  • Mukhopadhyay, A., C. Musgrave and J. Sanz, “Atomic Layer Deposition of Hafnium Oxide from Hafnium Chloride and Water,” Journal of the American Chemical Society, 130 11996-12006 (2008).