Staff information
Chris Mundy
Scientist
Pacific Northwest National Laboratory
PO Box 999
MSIN: K1-83
Richland, WA 99352
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PNNL Publications
2009
- Goldman N, E Reed, IFW Kuo, L Fried, CJ Mundy, and A Curioni. 2009. "Ab initio simulation of the equation of state and kinetics of shocked water." Journal of Chemical Physics 130(12):Article no. 124517.
- Hess NJ, GK Schenter, MR Hartman, LL Daemen, TE Proffen, SM Kathmann, CJ Mundy, MA Hartl, DJ Heldebrant, AC Stowe, and T Autrey. 2009. "Neutron Powder Diffraction and Molecular Simulation Study of the Structural Evolution of Ammonia Borane from 15 to 340 K." Journal of Physical Chemistry A 113(9):5723-5735. doi:10.1021/jp900839c
- Kimmel GA, J Matthiesen, M Baer, CJ Mundy, NG Petrik, RS Smith, Z Dohnalek, and BD Kay. 2009. "No Confinement Needed: Observation of a Metastable Hydrophobic Wetting Two-Layer Ice on Graphene." Journal of the American Chemical Society 131(35):12838-12844.
- Maerzke KA, G Murdachaew, CJ Mundy, GK Schenter, and JI Siepmann. 2009. "Self-consistent polarization density functional theory: Application to Argon." Journal of Physical Chemistry A 113(10):2075-2085. doi:10.1021/jp808767y
- Maerzke KA, MJ McGrath, IFW Kuo, G Tabacchi, JI Siepmann, and CJ Mundy. 2009. "Vapor-liquid phase equilibria of water modelled by a Kim-Gordon potential ." Chemical Physics Letters 479(1-3):60-64.
- Schmidt J, J VandeVondele, IFW Kuo, D Sebastiani, JL Siepmann, hutter, and CJ Mundy. 2009. "Isobaric-Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions." Journal of Physical Chemistry B 113(35):11959-11964.
2008
- Kathmann SM, IFW Kuo, and C Mundy. 2008. "Electronic Effects on the Surface Potential at the Vapor-Liquid Interface of Water." Journal of the American Chemical Society 130(49):16556-16561. doi:10.1021/ja802851w
- Mundy CJ, A Curioni, IFW Kuo, N Goldman, E Reed, L Fried, and M Ianuzzi. 2008. "Ultrafast transformation of graphite to diamond: An ab initio molecular dynamics study of graphite under shock compression." Journal of Chemical Physics 128(18):Art. No. 184701. doi:10.1063/1.2913201
- Baer M, G Mathias, IFW Kuo, DJ Tobias, CJ Mundy, and D Marx. 2008. "Spectral Signatures of the Pentagonal Water Cluster in Bacteriorhodopsin." Chemphyschem 9(18):2703-2707.
- Cho HM, WJ Shaw, VM Parvanov, GK Schenter, AJ Karkamkar, NJ Hess, CJ Mundy, SM Kathmann, JA Sears, AS Lipton, PD Ellis, and T Autrey. 2008. "Molecular Structure and Dynamics in the Low Temperature (Orthorhombic) Phase of NH3BH3." Journal of Physical Chemistry A 112(18):4277-4283. doi:10.1021/jp711696
- Hess NJ, ME Bowden, VM Parvanov, CJ Mundy, SM Kathmann, GK Schenter, and T Autrey. 2008. "Spectroscopic Studies of the Phase Transition in Ammonia Borane: Raman spectroscopy of single crystal NH3BH3 as a function of temperature from 88 to 330 K." Journal of Chemical Physics 128(3):Art. No. 034508. doi:10.1063/1.2820768
- Kuo IFW, CJ Mundy, MJ McGrath, and JI Siepmann. 2008. "Structure of the Methanol Liquid-Vapor Interface: A Comprehensive Particle-Based Simulation Study." Journal of Physical Chemistry C 112(39):15412-15418. doi:10.1021/jp8037126
- Mundy CJ, RJ Rousseau, A Curioni, SM Kathmann, and GK Schenter. 2008. "A molecular approach to understanding complex systems: computational statistical mechanics using state-of-the-art algorithms on terascale computational platforms ." In SciDAC 2008: Journal of Physics: Conference Series, vol. 125, p. 012014. IOP Publishing Ltd, Bristol, United Kingdom. doi:10.1088/1742-6596/125/1/012014
2007
- Wick CD, IFW Kuo, CJ Mundy, and LX Dang. 2007. "The Effect of Polarizability for the Understanding the Molecular Structure of Aqueous Interfaces." Journal of Chemical Theory and Computation 3(6):2002-2010. doi:10.1021/ct700098z
- Glezakou VA, M Dupuis, and CJ Mundy. 2007. "Acid/base equilibria in clusters and their role in proton exchange membranes: Computational insight." Physical Chemistry Chemical Physics. PCCP 9(43):5752-5760. doi:10.1039/b709752b
- Mundy CJ, SM Kathmann, and GK Schenter. 2007. "A Special Brew." Natural History 116(9):32-36.
- Stanton C, IFW Kuo, CJ Mundy, T Laino, and KN Houk. 2007. "A QM/MM Metadynamics Study of the Direct Decarboxylation Mechanism for Orotidine-5'-monophosphate Decarboxylase using Two Different QM Regions: Acceleration too Small to Explain Rate of Enzyme Catalysis." Journal of Physical Chemistry B 111(43):12573-12581.