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Fundamental and Computational Sciences Directorate

Staff information

Chris Mundy

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

PNNL Publications


  • Henzler K, E Fetisov, M Galib, MD Baer, BA Legg, C Borca, JM Xto, S Pin, JL Fulton, GK Schenter, N Govind, JI Siepmann, CJ Mundy, T Huthwelker, and JJ De Yoreo. 2018. "Supersaturated calcium carbonate solutions are classical." Science Advances 4(1):eaao6283.  doi:10.1126/sciadv.aao6283
  • Prakash A, MD Baer, CJ Mundy, and WJ Pfaendtner. 2018. "Peptoid backbone flexibilility dictates its interaction with water and surfaces: A molecular dynamics investigation." Biomacromolecules 19(3):1006-1015.  doi:10.1021/acs.biomac.7b01813
  • Remsing RC, TTS Duignan, MD Baer, GK Schenter, CJ Mundy, and JD Weeks. 2018. "Water Lone Pair Delocalization in Classical and Quantum Descriptions of the Hydration of Model Ions." Journal of Physical Chemistry B 122(13):3519-3527.  doi:10.1021/acs.jpcb.7b10722


  • Duignan TTS, MD Baer, GK Schenter, and CJ Mundy. 2017. "Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions." Journal of Chemical Physics 147(16):161716.  doi:10.1063/1.4994912
  • Duignan TTS, MD Baer, GK Schenter, and CJ Mundy. 2017. "Real single ion solvation free energies with quantum mechanical simulation." Chemical Science 8(9):6131-6140.  doi:10.1039/c7sc02138k
  • Galib M, TTS Duignan, YB Misteli, MD Baer, GK Schenter, Jü Hutter, and CJ Mundy. 2017. "Mass Density Fluctuations in Quantum and Classical descriptions of Liquid Water." Journal of Chemical Physics 146(24):244501.  doi:10.1063/1.4986284
  • Roy S, MD Baer, CJ Mundy, and GK Schenter. 2017. "Marcus Theory of Ion-Pairing." Journal of Chemical Theory and Computation 13(8):3470-3477.  doi:10.1021/acs.jctc.7b00332
  • Galib M, MD Baer, LB Skinner, CJ Mundy, T Huthwelker, GK Schenter, CJ Benmore, N Govind, and JL Fulton. 2017. "Revisiting the hydration structure of aqueous Na+." Journal of Chemical Physics 146(8):084504.  doi:10.1063/1.4975608
  • Li D, J Chun, D Xiao, W Zhou, H Cai, L Zhang, KM Rosso, CJ Mundy, GK Schenter, and JJ De Yoreo. 2017. "Trends in Mica-Mica Adhesion Reflect the Influence of Molecular Details on Long-Range Dispersion Forces Underlying Aggregation and Coalignment." Proceedings of the National Academy of Sciences of the United States of America 114(29):7537-7542.  doi:10.1073/pnas.1621186114
  • Ma X, S Zhang, F Jiao, CJ Newcomb, Y Zhang, A Prakash, Z Liao, M Baer, CJ Mundy, J Pfaendtner, A Noy, C Chen, and JJ De Yoreo. 2017. "Tuning crystallization pathways through sequence-engineering of biomimetic polymers." Nature Materials 16(7):767-774.  doi:10.1038/nmat4891
  • Prakash A, J Pfaendtner, J Chun, and CJ Mundy. 2017. "Quantifying the molecular-scale aqueous response to the mica surface." Journal of Physical Chemistry C 121(34):18496-18504.  doi:10.1021/acs.jpcc.7b03229


  • Duignan TTS, MD Baer, and CJ Mundy. 2016. "Ions Interacting in Solution: Moving from Intrinsic to Collective Properties." Current Opinion in Colloid & Interface Science 23:58-65.  doi:10.1016/j.cocis.2016.05.009
  • Lei H, NA Baker, L Wu, GK Schenter, CJ Mundy, and AM Tartakovsky. 2016. "Smoothed Dissipative Particle Dynamics model for mesoscopic multiphase flows in the presence of thermal fluctuations." Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics 94(2):023304.  doi:10.1103/PhysRevE.94.023304
  • Roy S, MD Baer, CJ Mundy, and GK Schenter. 2016. "Reaction Rate Theory in Coordination Number Space: An Application to Ion Solvation." Journal of Physical Chemistry C 120(14):7597-7605.  doi:10.1021/acs.jpcc.6b00443
  • Baer MD, and CJ Mundy. 2016. "Local Aqueous Solvation Structure Around Ca2+ During Ca2+---Cl- Pair Formation." Journal of Physical Chemistry B 120(8):1885-1893.  doi:10.1021/acs.jpcb.5b09579
  • Daily MD, MD Baer, and CJ Mundy. 2016. "Divalent Ion Parameterization Strongly Affects Conformation and Interactions of an Anionic Biomimetic Polymer." Journal of Physical Chemistry B 120(9):2198-2208.  doi:10.1021/acs.jpcb.5b12277
  • Pluharova E, MD Baer, GK Schenter, P Jungwirth, and CJ Mundy. 2016. "Dependence of the rate of LiF ion pairing on the description of molecular interaction." Journal of Physical Chemistry B 120(8):1749-1758.  doi:10.1021/acs.jpcb.5b09344
  • Skinner LB, M Galib, JL Fulton, CJ Mundy, JB Parise, VT Pham, GK Schenter, and CJ Benmore. 2016. "The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation ." Journal of Chemical Physics 144(13):134504.  doi:10.1063/1.4944935


  • Chun J, CJ Mundy, and GK Schenter. 2015. "The Role of Solvent Heterogeneity in Determining the Dispersion Interaction Between Nanoassemblies ." Journal of Physical Chemistry B 119(18):5873-5881.  doi:10.1021/jp512550c
  • Lei H, CJ Mundy, GK Schenter, and N Voulgarakis. 2015. "Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics ." Journal of Chemical Physics 142(19):194504.  doi:10.1063/1.4921222


  • Baer M, DJ Tobias, and CJ Mundy. 2014. "Investigation of Interfacial and Bulk Dissociation of HBr, HCl, and HNO3 Using Density Functional Theory-Based Molecular Dynamics Simulations." Journal of Physical Chemistry C 118(50):29412-29420 .  doi:10.1021/jp5062896
  • Baer MD, IFW Kuo, DJ Tobias, and CJ Mundy. 2014. "Towards a unified picture of the water self-ions at the air-water interface: a density functional theory perspective." Journal of Physical Chemistry B 118(28):8364-8372.  doi:10.1021/jp501854h
  • Baer MD, JL Fulton, M Balasubramanian, GK Schenter, and CJ Mundy. 2014. "Persistent Ion Pairing in Aqueous Hydrochloric Acid." Journal of Physical Chemistry B 118(26):7211-7220.  doi:10.1021/jp501091h
  • Pluharova E, MD Baer, CJ Mundy, B Schmidt, and P Jungwirth. 2014. "Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics." Journal of Physical Chemistry Letters 5(13):2235-2240.  doi:10.1021/jz500976m
  • Remsing RC, MD Baer, GK Schenter, CJ Mundy, and JD Weeks. 2014. "The role of broken symmetry in solvation of a spherical cavity in classical and quantum water models ." Journal of Physical Chemistry Letters 5(16):2767-2774.  doi:10.1021/jz501067w


  • 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


  • 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


  • 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


  • 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


  • 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. 


  • 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


  • 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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