Charles B. Musgrave

Charles MusgraveProfessor and Associate Chair
(303) 735-0411
Curriculum Vitae


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


  • 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

  • Lim, C., A. Holder, J. Hynes and C. Musgrave, The Roles of the Lewis Acid and Base in the Chemical Reduction of CO2 by Frustrated Lewis Pairs,” Inorganic Chemistry, In press, August 2013. DOI:
  • 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 H­­2by 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 CO2by 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
  • Somani, S., A. Mukhopadhyay and C. Musgrave, “Atomic Layer Deposition of Tantalum Nitride Using A Novel Precursor, ” Journal of Physical Chemistry C, 115, 11507-11513 (2011). DOI: 10.1021/jp1059374
  • 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).
  • Paul, A., and C. Musgrave, “Catalyzed Dehyrdogenation of Ammonia-Borane by Iridium Dihydrogen Pincer Complex Differs from Ethane Dehydrogenation,” Angewandte ChemieInternational Edition, 46, 8153-8156 (2007).

Research Interests

Catalysis for energy conversion and storage, photovoltaics, batteries, atomic and molecular layer deposition, 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, 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, and the chemistry of materials processing for microelectronics, nanofabrication, data storage and biomaterials.

Molecular Engineering of Catalysts for Energy Conversion and Storage
We use quantum simulations to discover and design molecules for the conversion and storage of energy, including; catalysts for the conversion of methane to methanol and other valuable liquid products, catalysts to produce and convert syngas, catalysts to release hydrogen for chemical storage of hydrogen and molecular dyes for dye sensitized solar cells. The discovery of an economical, low-temperature and selective catalyst for conversion of methane to valuable liquid products would have enormous impact. Vast reserves of remote natural gas are either left untapped or squandered through venting, flaring or reinjection because of cost of transporting gases. However, conversion of methane to select liquid products would greatly reduce transportation costs and produce energy and valuable chemical commodities. We are also investigating catalysts for converting syngas to various products, including ethanol, catalysts for releasing hydrogen from chemical storage species, such as ammonia borane, and photocatalysts to produce fuels. Finally, we also use quantum simulations to investigate molecules and quantum dots as the photoactive materials in photovoltaics.

Atomic and Molecular Layer Deposition
Atomic Layer Deposition and Molecular Layer Deposition are nanofabrication technologies capable of producing ultrathin, uniform and conformal films with precise thicknesses, structures and compositions. Applications have included thin films for microelectronics and thin film displays, although many new applications are being explored including coatings for biocompatibility, batteries and ultracapacitors, fuel cells and photovoltaics. We study the mechanisms of these powerful nanofabrication techniques to develop a fundamental understanding of their chemistry, which we aim to exploit to accelerate their development and extend their application.

Electronic Structure of Interfaces
Interfaces between specific dissimilar materials have properties that enable various technologies including photovoltaics, flash memory, transistors, fuel cells and batteries. We simulate the electronic properties of novel interface structures to computationally study, design and develop new interface technologies for energy, microelectronics, information storage and biomaterials technologies. Interfaces we investigate include those between metals and dielectrics, dielectrics and semiconductors, molecular dyes and dielectrics, amino acids and semiconductors and organic molecules and quantum dots.