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Fundamental and Computational Sciences Directorate

Staff information

Marcel Baer

Chemist
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

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
  • 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
  • Jin H., F. Jiao, M.D. Daily, Y. Chen, F. Yan, Y. Ding, and X. Zhang, et al. 2016. "Highly stable and self-repairing membrane-mimetic 2D nanomaterials assembled from lipid-like peptoids." Nature Communications 7. PNNL-SA-112006. doi:10.1038/ncomms12252
  • 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

2014

  • 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
  • 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
  • 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

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
  • 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

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