Skip to Main Content U.S. Department of Energy
Fundamental and Computational Sciences Directorate

Staff information

Chris Mundy

Physicist
Pacific Northwest National Laboratory
PO Box 999
MSIN: K1-83
Richland, WA 99352

PNNL Publications

2018

  • Prakash A., M.D. Baer, C.J. Mundy, and W.J. Pfaendtner. 2018. "Peptoid backbone flexibilility dictates its interaction with water and surfaces: A molecular dynamics investigation." Biomacromolecules 19, no. 3:1006-1015. PNNL-SA-132333. doi:10.1021/acs.biomac.7b01813
  • Remsing R.C., T. Duignan, M.D. Baer, G.K. Schenter, C.J. Mundy, and J.D. Weeks. 2018. "Water Lone Pair Delocalization in Classical and Quantum Descriptions of the Hydration of Model Ions." Journal of Physical Chemistry B 122, no. 13:3519-3527. PNNL-SA-130323. doi:10.1021/acs.jpcb.7b10722
  • Roy S., M. Galib, G.K. Schenter, and C.J. Mundy. 2018. "On the Relation between Marcus Theory and Ultrafast Spectroscopy of Solvation Kinetics." Chemical Physics Letters 692. PNNL-SA-130814. doi:10.1016/j.cplett.2017.12.041

2017

  • Duignan T., M.D. Baer, G.K. Schenter, and C.J. Mundy. 2017. "Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions." Journal of Chemical Physics 147, no. 16:161716. PNNL-SA-123710. doi:10.1063/1.4994912
  • Duignan T., M.D. Baer, G.K. Schenter, and C.J. Mundy. 2017. "Real single ion solvation free energies with quantum mechanical simulation." Chemical Science 8, no. 9:6131-6140. PNNL-SA-123711. doi:10.1039/c7sc02138k
  • Galib M., M.D. Baer, L.B. Skinner, C.J. Mundy, T. Huthwelker, G.K. Schenter, and C.J. Benmore, et al. 2017. "Revisiting the hydration structure of aqueous Na+." Journal of Chemical Physics 146, no. 8:084504. PNNL-SA-122600. doi:10.1063/1.4975608
  • Galib M., T. Duignan, Y.B. Misteli, M.D. Baer, G.K. Schenter, J. Hutter, and C.J. Mundy. 2017. "Mass Density Fluctuations in Quantum and Classical descriptions of Liquid Water." Journal of Chemical Physics 146, no. 24:244501. PNNL-SA-124698. doi:10.1063/1.4986284
  • Li D., J. Chun, D. Xiao, W. Zhou, H. Cai, L. Zhang, and K.M. Rosso, et al. 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, no. 29:7537-7542. PNNL-SA-126659. doi:10.1073/pnas.1621186114
  • Ma X., S. Zhang, F. Jiao, C.J. Newcomb, Y. Zhang, A. Prakash, and Z. Liao, et al. 2017. "Tuning crystallization pathways through sequence-engineering of biomimetic polymers." Nature Materials 16, no. 7:767-774. PNNL-SA-123850. doi:10.1038/nmat4891
  • Prakash A., J. Pfaendtner, J. Chun, and C.J. Mundy. 2017. "Quantifying the molecular-scale aqueous response to the mica surface." Journal of Physical Chemistry C 121, no. 34:18496-18504. PNNL-SA-125273. doi:10.1021/acs.jpcc.7b03229
  • Roy S., M.D. Baer, C.J. Mundy, and G.K. Schenter. 2017. "Marcus Theory of Ion-Pairing." Journal of Chemical Theory and Computation 13, no. 8:3470-3477. PNNL-SA-124513. doi:10.1021/acs.jctc.7b00332

2016

  • Baer M.D., and C.J. Mundy. 2016. "Local Aqueous Solvation Structure Around Ca2+ During Ca2+---Cl- Pair Formation." Journal of Physical Chemistry B 120, no. 8:1885-1893. PNNL-SA-113515. doi:10.1021/acs.jpcb.5b09579
  • Daily M.D., M.D. Baer, and C.J. Mundy. 2016. "Divalent Ion Parameterization Strongly Affects Conformation and Interactions of an Anionic Biomimetic Polymer." Journal of Physical Chemistry B 120, no. 9:2198-2208. PNNL-SA-115083. doi:10.1021/acs.jpcb.5b12277
  • Duignan T., M.D. Baer, and C.J. Mundy. 2016. "Ions Interacting in Solution: Moving from Intrinsic to Collective Properties." Current Opinion in Colloid & Interface Science 23. PNNL-SA-115774. doi:10.1016/j.cocis.2016.05.009
  • Lei H., N.A. Baker, L. Wu, G.K. Schenter, C.J. Mundy, and A.M. 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, no. 2:023304. PNNL-SA-114207. doi:10.1103/PhysRevE.94.023304
  • Pluharova E., M.D. Baer, G.K. Schenter, P. Jungwirth, and C.J. Mundy. 2016. "Dependence of the rate of LiF ion pairing on the description of molecular interaction." Journal of Physical Chemistry B 120, no. 8:1749-1758. PNNL-SA-113233. doi:10.1021/acs.jpcb.5b09344
  • Roy S., M.D. Baer, C.J. Mundy, and G.K. Schenter. 2016. "Reaction Rate Theory in Coordination Number Space: An Application to Ion Solvation." Journal of Physical Chemistry C 120, no. 14:7597-7605. PNNL-SA-115065. doi:10.1021/acs.jpcc.6b00443
  • Skinner L.B., M. Galib, J.L. Fulton, C.J. Mundy, J.B. Parise, V.T. Pham, and G.K. Schenter, et al. 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, no. 13:134504. PNNL-SA-115506. doi:10.1063/1.4944935

2015

  • Chun J., C.J. Mundy, and G.K. Schenter. 2015. "The Role of Solvent Heterogeneity in Determining the Dispersion Interaction Between Nanoassemblies." Journal of Physical Chemistry B 119, no. 18:5873-5881. PNNL-SA-107249. doi:10.1021/jp512550c
  • Lei H., C.J. Mundy, G.K. Schenter, and N. Voulgarakis. 2015. "Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics." Journal of Chemical Physics 142, no. 19:194504. PNNL-SA-108020. doi:10.1063/1.4921222

2014

  • Baer M., D.J. Tobias, and C.J. 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, no. 50:29412-29420. PNNL-SA-103497. doi:10.1021/jp5062896
  • Baer M.D., I.W. Kuo, D.J. Tobias, and C.J. 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, no. 28:8364-8372. PNNL-SA-101070. doi:10.1021/jp501854h
  • Baer M.D., J.L. Fulton, M. Balasubramanian, G.K. Schenter, and C.J. Mundy. 2014. "Persistent Ion Pairing in Aqueous Hydrochloric Acid." Journal of Physical Chemistry B 118, no. 26:7211-7220. PNNL-SA-97211. doi:10.1021/jp501091h
  • Pluharova E., M.D. Baer, C.J. 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, no. 13:2235-2240. PNNL-SA-102863. doi:10.1021/jz500976m
  • Remsing R.C., M.D. Baer, G.K. Schenter, C.J. Mundy, and J.D. 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, no. 16:2767-2774. PNNL-SA-102866. doi:10.1021/jz501067w

2013

  • Baer M.D., and C.J. Mundy. 2013. "An ab initio approach to understanding the specific ion effect." Faraday Discussions 160, no. 0:89-101. PNNL-SA-88317. doi:10.1039/C2FD20113E
  • Devanathan R., N.B. Idupulapati, M.D. Baer, C.J. Mundy, and M. Dupuis. 2013. "Ab initio molecular dynamics simulation of proton hopping in a model polymer membrane." Journal of Physical Chemistry B 117, no. 51:16522-16529. PNNL-SA-98829. doi:10.1021/jp410229u
  • McGrath M., I.W. Kuo, B.F. Ngouana, J.N. Ghogomu, C.J. Mundy, A. Marenich, and C.J. Cramer, et al. 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, no. 32:13578-13585. PNNL-SA-95188. doi:10.1039/c3cp51762d
  • Sego L.H., A. Marquez, A. Rawson, A. Rawson, T. Cader, K.M. Fox, and W.I. Gustafson, et al. 2013. "Implementing the Data Center Energy Productivity Metric in a High Performance Computing Data Center." In Design Technologies for Green and Sustainable Computing Systems, edited by PP Pande, A Ganguly and K Chakrabarty. 93-116. New York, New York:Springer. PNNL-SA-91844.
  • Stern A.C., M.D. Baer, C.J. Mundy, and D.J. Tobias. 2013. "Thermodynamics of Iodide Adsorption at the Instantaneous Air-Water Interface." Journal of Chemical Physics 138, no. 11:114709. PNNL-SA-87976. doi:10.1063/1.4794688
  • Tobias D.J., A.C. Stern, M.D. Baer, Y. Levin, and C.J. Mundy. 2013. "Simulation and Theory of Ions at Atmospherically Relevant Aqueous Liquid-Air Interfaces." Annual Review of Physical Chemistry 64. PNNL-SA-89705. doi:10.1146/annurev-physchem-040412-110049

2012

  • Baer M.D., A.C. Stern, Y. Levin, D.J. Tobias, and C.J. 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, no. 11:1565-1570. PNNL-SA-85917. doi:10.1021/jz300302t
  • Kathmann S.M., C.J. Mundy, G.K. Schenter, T. Autrey, P.C. Aeberhard, W. David, and M.O. Jones, et al. 2012. "Understanding Vibrational Anharmonicity and Phonon Dispersion in Solid Ammonia Borane." Journal of Physical Chemistry C 116, no. 9:5926-5931. PNNL-SA-75483. doi:10.1021/jp207540x
  • Kimmel G.A., M.D. Baer, N.G. Petrik, J. VandeVondele, R.J. Rousseau, and C.J. 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, no. 6:778-784. PNNL-SA-85286. doi:10.1021/jz3001079
  • Sego L.H., A. Marquez, A. Rawson, A. Rawson, T. Cader, K.M. Fox, and W.I. Gustafson, et al. 2012. "Implementing the Data Center Energy Productivity Metric." ACM Journal on Emerging Technologies in Computing Systems 8, no. 4:Article No. 30. PNNL-SA-80653. doi:10.1145/2367736.2367741

2011

  • Baer M.D., and C.J. Mundy. 2011. "Toward an Understanding of the Speci?c Ion Effect using Density Functional Theory." The Journal of Physical Chemistry Letters 2, no. 9:1088-1093. PNNL-SA-78516. doi:10.1021/jz200333b
  • Baer M.D., C.J. Mundy, M.J. McGrath, I.W. Kuo, J.I. Siepmann, and D.J. Tobias. 2011. "Re-Examining the Properties of the Aqueous Vapor-Liquid Interface Using Dispersion Corrected Density Functional Theory." Journal of Chemical Physics 135, no. 12:Article No. 124712. PNNL-SA-79783. doi:10.1063/1.3633239
  • Baer M.D., T.V. Pham, J.L. Fulton, G.K. Schenter, M. Balasubramanian, and C.J. Mundy. 2011. "Is Iodate a Strongly Hydrated Cation?." The Journal of Physical Chemistry Letters 2, no. 20:2650-2654. PNNL-SA-81565. doi:10.1021/jz2011435
  • Kathmann S.M., I.W. Kuo, C.J. Mundy, and G.K. Schenter. 2011. "Understanding the Surface Potential of Water." Journal of Physical Chemistry B 115, no. 15:4369-4377. PNNL-SA-75401. doi:10.1021/jp1116036
  • Lewis T., B. Winter, A.C. Stern, M.D. Baer, C.J. Mundy, D.J. Tobias, and J.C. 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, no. 30:9445-9451. PNNL-SA-78514. doi:10.1021/jp205510q
  • Lewis T., B. Winter, A.C. Stern, M.D. Baer, C.J. Mundy, D.J. Tobias, and J.C. Hemminger. 2011. "Does Nitric Acid Dissociate at the Aqueous Solution Surface?." Journal of Physical Chemistry C 115, no. 43:21183-21190. PNNL-SA-82030. doi:10.1021/jp205842w
  • McGrath M.J., I.W. Kuo, J.N. Ghogomu, C.J. Mundy, and J.I. Siepmann. 2011. "Vapor-liquid Coexistence Curves for Methanol and Methane using Dispersion-Corrected Density Functional Theory." Journal of Physical Chemistry B 115, no. 40:11688-11692. PNNL-SA-80512. doi:10.1021/jp205072v
  • Murdachaew G., C.J. Mundy, G.K. 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, no. 23:6046-6053. PNNL-SA-76110.

2010

  • Baer M., C.J. Mundy, T. Chang, F. Tao, and L.X. 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, no. 21:7245-7249. PNNL-SA-70346. doi:10.1021/jp100310s
  • Fulton J.L., G.K. Schenter, M. Baer, C.J. Mundy, L.X. 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, no. 40:12926-12937. PNNL-SA-73633. doi:10.1021/jp106378p
  • McGrath M.J., J.N. Ghogomu, C.J. Mundy, I.W. Kuo, and J.I. Siepmann. 2010. "First Principles Monte Carlo Simulations of Aggregation in the Vapor Phase of Hydrogen Fluoride." Physical Chemistry Chemical Physics. PCCP 12, no. 27:7678-7687. PNNL-SA-69696. doi:10.1039/b924506e
  • Murdachaew G., C.J. Mundy, and G.K. Schenter. 2010. "Improving the density functional theory description of water with self-consistent polarization." Journal of Chemical Physics 132, no. 1. PNNL-SA-68421. doi:10.1063/1.3385797

2009

  • Goldman N., E. Reed, I.W. Kuo, L. Fried, C.J. Mundy, and A. Curioni. 2009. "Ab initio simulation of the equation of state and kinetics of shocked water." Journal of Chemical Physics 130, no. 12:Article no. 124517. PNNL-SA-60351.
  • Hess N.J., G.K. Schenter, M.R. Hartman, L.L. Daemen, T.E. Proffen, S.M. Kathmann, and C.J. Mundy, et al. 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, no. 9:5723-5735. PNNL-SA-63995. doi:10.1021/jp900839c
  • Kimmel G.A., J. Matthiesen, M. Baer, C.J. Mundy, N.G. Petrik, R.S. Smith, and Z. Dohnalek, et al. 2009. "No Confinement Needed: Observation of a Metastable Hydrophobic Wetting Two-Layer Ice on Graphene." Journal of the American Chemical Society 131, no. 35:12838-12844. PNNL-SA-65864.
  • Maerzke K.A., G. Murdachaew, C.J. Mundy, G.K. Schenter, and J.I. Siepmann. 2009. "Self-consistent polarization density functional theory: Application to Argon." Journal of Physical Chemistry A 113, no. 10:2075-2085. PNNL-SA-62737. doi:10.1021/jp808767y
  • Maerzke K.A., M.J. McGrath, I.W. Kuo, G. Tabacchi, J.I. Siepmann, and C.J. Mundy. 2009. "Vapor-liquid phase equilibria of water modelled by a Kim-Gordon potential." Chemical Physics Letters 479, no. 1-3:60-64. PNNL-SA-65630.
  • Mundy C.J., I.W. Kuo, M.E. Tuckerman, H. Lee, and D.J. Tobias. 2009. "Hydroxide Anion at the Air-Water Interface." Chemical Physics Letters 481, no. 1-3:2-8. PNNL-SA-66561.
  • Schmidt J., J. VandeVondele, I.W. Kuo, D. Sebastiani, J.L. Siepmann, j. hutter, and C.J. 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, no. 35:11959-11964. PNNL-SA-65066.

2008

  • Baer M., G. Mathias, I.W. Kuo, D.J. Tobias, C.J. Mundy, and D. Marx. 2008. "Spectral Signatures of the Pentagonal Water Cluster in Bacteriorhodopsin." ChemPhysChem 9, no. 18:2703-2707. PNNL-SA-62004.
  • Cho H.M., W.J. Shaw, V.M. Parvanov, G.K. Schenter, A.J. Karkamkar, N.J. Hess, and C.J. Mundy, et al. 2008. "Molecular Structure and Dynamics in the Low Temperature (Orthorhombic) Phase of NH3BH3." Journal of Physical Chemistry A 112, no. 18:4277-4283. PNNL-SA-58394.
  • Hess N.J., M.E. Bowden, V.M. Parvanov, C.J. Mundy, S.M. Kathmann, G.K. 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, no. 3:Art. No. 034508. PNNL-SA-56829. doi:10.1063/1.2820768
  • Kathmann S.M., I.W. 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, no. 49:16556-16561. PNNL-SA-59081. doi:10.1021/ja802851w
  • Kuo I.W., C.J. Mundy, M.J. McGrath, and J.I. Siepmann. 2008. "Structure of the Methanol Liquid-Vapor Interface: A Comprehensive Particle-Based Simulation Study." Journal of Physical Chemistry C 112, no. 39:15412-15418. PNNL-SA-59803. doi:10.1021/jp8037126
  • Mundy C.J., A. Curioni, I.W. 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, no. 18:Art. No. 184701. PNNL-SA-53278. doi:10.1063/1.2913201
  • Mundy C.J., R.J. Rousseau, A. Curioni, S.M. Kathmann, and G.K. 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, 125, 012014. Bristol:IOP Publishing Ltd. PNNL-SA-61173. doi:10.1088/1742-6596/125/1/012014

2007

  • Glezakou V.A., M. Dupuis, and C.J. Mundy. 2007. "Acid/base equilibria in clusters and their role in proton exchange membranes: Computational insight." Physical Chemistry Chemical Physics. PCCP 9, no. 43:5752-5760. PNNL-SA-55907. doi:10.1039/b709752b
  • Mundy C.J., S.M. Kathmann, and G.K. Schenter. 2007. "A Special Brew." Natural History 116, no. 9:32-36. PNNL-SA-55869.
  • Stanton C., I.W. Kuo, C.J. Mundy, T. Laino, and K.N. 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, no. 43:12573-12581. PNNL-SA-55599.
  • Wick C.D., I.W. Kuo, C.J. Mundy, and L.X. Dang. 2007. "The Effect of Polarizability for the Understanding the Molecular Structure of Aqueous Interfaces." Journal of Chemical Theory and Computation 3, no. 6:2002-2010. PNNL-SA-55096. doi:10.1021/ct700098z

Science at PNNL

Core Research Areas

User Facilities

Centers & Institutes

Research Highlights

View All Research Highlights & Staff Accomplishments

RSS Feed

Contacts