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Christopher J. Mundy

Christopher J. Mundy

Chief Scientist,
Molecular Interactions
and Transformation,
Physical Science Division
Fundamental & Computational
Sciences Directorate

Chris Mundy is the lead for the Predictive Science of Materials Synthesis Thrust of the Material Synthesis and Simulation Across Scales (MS3) Initiative.  Dr. Mundy joined the Pacific Northwest National Laboratory (PNNL) in 2006. Prior to his work at PNNL, he worked at the Lawrence Livermore National Laboratory from 2001 to 2006, and at Sandia National Laboratories from 2000 to 2001. He received his PhD in Physical Chemistry from the University of California, Berkeley.  Dr. Mundy worked as a post-doctoral fellow at the University of Pennsylvania and at the Max Planck Insitut für Festkörperforschung, Stuttgart, Germany.  He is a member of the American Chemical Society and the American Physical Society.

Dr. Mundy’s research interest is to provide a microscopic-level understanding of the structural, dynamic, and electronic properties that govern the thermodynamics and chemistry of hydrogen-bonded liquids and their liquid-vapor interfaces. Ab initio interaction potentials provide a direct link to reactivity and spectroscopy, but at a high computational cost.  The unparalleled combination of state-of-the-art electronic structure approaches and the development of novel methods is leveraged with current and next-generation peta-scale computational facilities available at PNNL. These scientific advances are imperative to turn incremental steps taken with a single approach (e.g., larger system sizes and long trajectories) into a new dimension, namely the full elucidation of interfaces with ab initio interaction potentials.  Utilizing state-of-the-art molecular simulation software, CPMD and CP2K.  Dr. Mundy focuses on directly computing experimental spectra, the mechanisms of important reactions, and the statistical mechanics that characterize hydrogen-bonding fluids.

Selected Publications

  1. Murdachaew G, CJ Mundy, and GK Schenter.  2010.  “Improving the Density Functional Theory Description of Liquid Water with Self-Consistent Polarization.” Journal of Chemical Physics 132: Art. No. 164102.
  2. Baer M, CJ Mundy, TM Chang, FM Tao, and LX Dang.  2010.  “Interpreting Vibrational Sum-Frequency Spectra of Sulfor Dioxide at the Air/Water Interface: A Comprehensive Molecular Dynamics Study.”  Journal of Physical Chemistry B 114(21):7245-7249.
  3. Fulton JL, GK Schenter, MC Baer, CJ Mundy, LX Dang, and M Balasubramanian.  2010.  “Probing Hydration Structure of Polarizable Halides:  A Multiedge XAFS and Molecular Dynamics Study of the Iodide Anion.” Journal of Physical Chemistry B 114(40):12926-12937.
  4. Kathmann SM, IFW Kuo, CJ Mundy, and GK Schenter.  2011.  “Understanding the Surface Potential of Water.” Journal of Physical Chemistry B 115(15):4369-4377.
  5. Baer MD and CJ Mundy.  2011.  “Toward an Understanding of the Specific Ion Effect  Using Density Functional Theory.” Journal of Physical Chemistry Letters 2(9):1088-1093.
  6. Murdachaew G, CJ Mundy, GK Schenter, T Laino, and J Hutter. 2011.  “Semiempirical Self-Consistent Polarization Description of Bulk Water, the Liquid-Vapor Interface, and Cubic Ice.” Journal of Physical Chemistry B 115(23):6046-6053.

MS3 Initiative