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Fundamental and Computational Sciences Directorate

Staff information

Chris Mundy

Chemical Physics & Analysis
Scientist
Pacific Northwest National Laboratory
PO Box 999
MSIN: K1-83
Richland, WA 99352
509/375-2404

PNNL Publications

2013

  • Baer MD, and CJ Mundy. 2013. "An ab initio approach to understanding the specific ion effect." Faraday Discussions 160(0):89-101.  doi:10.1039/C2FD20113E
  • Devanathan R, NB Idupulapati, MD Baer, CJ Mundy, and M Dupuis. 2013. "Ab initio molecular dynamics simulation of proton hopping in a model polymer membrane." Journal of Physical Chemistry B 117(51):16522-16529.  doi:10.1021/jp410229u
  • McGrath M, IFW Kuo, BF Ngouana, JN Ghogomu, CJ Mundy, A Marenich, CJ Cramer, DG Truhlar, and JI Siepmann. 2013. "Calculation of the Gibbs Free Energy of Solvation and Dissociation of HCl in Water via Monte Carlo Simulations and Continuum Solvation Models." Physical Chemistry Chemical Physics. PCCP 15(32):13578-13585.  doi:10.1039/c3cp51762d
  • Sego LH, A Marquez, A Rawson, T Cader, KM Fox, WI Gustafson, Jr, and CJ Mundy. 2013. "Implementing the Data Center Energy Productivity Metric in a High Performance Computing Data Center." Chapter 4 in Design Technologies for Green and Sustainable Computing Systems, ed. PP Pande, A Ganguly and K Chakrabarty, pp. 93-116.  Springer, New York, NY. 
  • Stern AC, MD Baer, CJ Mundy, and DJ Tobias. 2013. "Thermodynamics of Iodide Adsorption at the Instantaneous Air-Water Interface." Journal of Chemical Physics 138(11):114709.  doi:10.1063/1.4794688
  • Tobias DJ, AC Stern, MD Baer, Y Levin, and CJ Mundy. 2013. "Simulation and Theory of Ions at Atmospherically Relevant Aqueous Liquid-Air Interfaces." Annual Review of Physical Chemistry 64:339-359.  doi:10.1146/annurev-physchem-040412-110049

2012

  • Kathmann SM, CJ Mundy, GK Schenter, T Autrey, PC Aeberhard, W David, MO Jones, and T Ramirez-Cuesta. 2012. "Understanding Vibrational Anharmonicity and Phonon Dispersion in Solid Ammonia Borane." Journal of Physical Chemistry C 116(9):5926-5931.  doi:10.1021/jp207540x
  • Baer MD, AC Stern, Y Levin, DJ Tobias, and CJ Mundy. 2012. "Electrochemical Surface Potential due to Classical Point Charge Models Drives Anion Adsorption to the Air-Water Interface." The Journal of Physical Chemistry Letters 3(11):1565-1570.  doi:10.1021/jz300302t
  • Kimmel GA, MD Baer, NG Petrik, J VandeVondele, RJ Rousseau, and CJ Mundy. 2012. "Polarization- and Azimuth-Resolved Infrared Spectroscopy of Water on TiO2(110): Anisotropy and the Hydrogen-Bonding Network." The Journal of Physical Chemistry Letters 3(6):778-784.  doi:10.1021/jz3001079
  • Sego LH, A Marquez, A Rawson, T Cader, KM Fox, WI Gustafson, Jr, and CJ Mundy. 2012. "Implementing the Data Center Energy Productivity Metric." ACM Journal on Emerging Technologies in Computing Systems 8(4):Article No. 30.  doi:10.1145/2367736.2367741

2011

  • 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.  doi:10.1021/jp1116036
  • 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 A 115(23):6046-6053. 
  • Baer MD, CJ Mundy, MJ McGrath, IFW Kuo, JI Siepmann, and DJ Tobias. 2011. "Re-Examining the Properties of the Aqueous Vapor-Liquid Interface Using Dispersion Corrected Density Functional Theory." Journal of Chemical Physics 135(12):Article No. 124712.  doi:10.1063/1.3633239
  • Baer MD, TV Pham, JL Fulton, GK Schenter, M Balasubramanian, and CJ Mundy. 2011. "Is Iodate a Strongly Hydrated Cation?" The Journal of Physical Chemistry Letters 2(20):2650-2654.  doi:10.1021/jz2011435
  • Baer MD, and CJ Mundy. 2011. "Toward an Understanding of the Speci?c Ion Effect using Density Functional Theory." The Journal of Physical Chemistry Letters 2(9):1088-1093.  doi:10.1021/jz200333b
  • Lewis T, B Winter, AC Stern, MD Baer, CJ Mundy, DJ Tobias, and JC Hemminger. 2011. "Dissociation of strong acid revisited: X-ray photoelectron spectroscopy and molecular dynamics simulations of HNO3 in water." Journal of Physical Chemistry B 115(30):9445-9451.  doi:10.1021/jp205510q
  • Lewis T, B Winter, AC Stern, MD Baer, CJ Mundy, DJ Tobias, and JC Hemminger. 2011. "Does Nitric Acid Dissociate at the Aqueous Solution Surface?" Journal of Physical Chemistry C 115(43):21183-21190.  doi:10.1021/jp205842w
  • McGrath MJ, IFW Kuo, JN Ghogomu, CJ Mundy, and JI Siepmann. 2011. "Vapor-liquid Coexistence Curves for Methanol and Methane using Dispersion-Corrected Density Functional Theory." Journal of Physical Chemistry B 115(40):11688-11692.  doi:10.1021/jp205072v

2010

  • Murdachaew G, CJ Mundy, and GK Schenter. 2010. "Improving the density functional theory description of water with self-consistent polarization." Journal of Chemical Physics 132(1):, doi:10.1063/1.3385797
  • Baer M, CJ Mundy, TM Chang, FM Tao, and LX Dang. 2010. "Interpreting Vibrational Sum-frequency Spectra of Sulfur Dioxide at the Air/Water Interface: A Comprehensive Molecular Dynamics Study." Journal of Physical Chemistry B 114(21):7245-7249.  doi:10.1021/jp100310s
  • Fulton JL, GK Schenter, M Baer, CJ Mundy, LX Dang, and M Balasubramanian. 2010. "Probing the hydration structure of polarizable halides: a multi-edge XAFS and molecular dynamics study of the iodide anion." Journal of Physical Chemistry B 114(40):12926-12937.  doi:10.1021/jp106378p
  • McGrath MJ, JN Ghogomu, CJ Mundy, IFW Kuo, and JI Siepmann. 2010. "First Principles Monte Carlo Simulations of Aggregation in the Vapor Phase of Hydrogen Fluoride." Physical Chemistry Chemical Physics. PCCP 12(27):7678-7687.  doi:10.1039/b924506e

2009

  • Mundy CJ, IFW Kuo, ME Tuckerman, HS Lee, and DJ Tobias. 2009. "Hydroxide Anion at the Air-Water Interface." Chemical Physics Letters 481(1-3):2-8. 
  • 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, Jr, 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. 
  • 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. 

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