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Fundamental and Computational Sciences Directorate

Staff information

Marcel Baer

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


  • 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
  • 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
  • Jin H, F Jiao, MD Daily, Y Chen, F Yan, Y Ding, X Zhang, EJ Robertson, MD Baer, and C Chen. 2016. "Highly stable and self-repairing membrane-mimetic 2D nanomaterials assembled from lipid-like peptoids." Nature Communications 7:12252.  doi:10.1038/ncomms12252
  • 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


  • 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
  • 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


  • 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


  • 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

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