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Fundamental and Computational Sciences Directorate

Staff information

Marcel Baer

Chemical Physics Theory Team
Chemist
Pacific Northwest National Laboratory
PO Box 999
MSIN: J7-10
Richland, WA 99352

PNNL Publications

2022

  • Guy J.E., Y. Cai, M.D. Baer, E. Whittle, J. Chai, X. Yu, and Y. Lindqvist, et al. 2022. "Regioselectivity mechanism of the Thunbergia alata Delta(6)-16:0-acyl carrier protein desaturase." Plant Physiology 188, no. 3:1537 - 1549. PNNL-SA-166222. doi:10.1093/plphys/kiab577

2021

  • Baer M.D., J. Shankline, and S. Raugei. 2021. "Atomistic insight on Structure and Dynamics of Spinach Acyl Carrier Protein with Substrate Length." Biophysical Journal 120, no. 17:3841-3853. PNNL-SA-155027. doi:10.1016/j.bpj.2020.12.036
  • Song Y., M. Wang, S. Akkineni, W. Yang, J.J. Hettige, H. Jin, and Z. Liao, et al. 2021. "Highly bright and photostable two-dimensional nanomaterials assembled from sequence-defined peptoids." ACS Materials Letters 3, no. 4:420-427. PNNL-SA-160450. doi:10.1021/acsmaterialslett.1c00110

2020

  • Duignan T.T., G.K. Schenter, J.L. Fulton, T. Huthwelker, M. Balasubramanian, M. Galib, and M.D. Baer, et al. 2020. "Quantifying the hydration structure of sodium and potassium ions: Taking additional steps on Jacob's Ladder." Physical Chemistry Chemical Physics 22, no. 19:10641-10652. PNNL-SA-140415. doi:10.1039/c9cp06161d
  • Legg B.A., M.D. Baer, J. Chun, G.K. Schenter, S. Huang, Y. Zhang, and Y. Min, et al. 2020. "Visualization of Aluminum Ions at the Mica Water Interface Links Hydrolysis State-to-Surface Potential and Particle Adhesion." Journal of the American Chemical Society 142, no. 13:6093-6102. PNNL-SA-153730. doi:10.1021/jacs.9b12530
  • Leitold C., C.J. Mundy, M.D. Baer, G.K. Schenter, and B. Peters. 2020. "Solvent reaction coordinate for an SN2 reaction." Journal of Chemical Physics 153, no. 2:Article No. 024103. PNNL-SA-151167. doi:10.1063/5.0002766
  • Manookian B., E.D. Hernandez, M.D. Baer, C.J. Mundy, F.C. Jentoft, and S.M. Auerbach. 2020. "Experimental and DFT Calculated IR Spectra of Guests in Zeolites: Acyclic Olefins and Host-Guest Interactions." Journal of Physical Chemistry C 124, no. 19:10561-10572. PNNL-SA-151187. doi:10.1021/acs.jpcc.0c01225
  • Roy S., G.K. Schenter, J.A. Napoli, M.D. Baer, T.E. Markland, and C.J. Mundy. 2020. "Resolving Heterogeneous Dynamics of Excess Protons in Aqueous Solution with Rate Theory." Journal of Physical Chemistry B 124, no. 27:5665-5675. PNNL-SA-153399. doi:10.1021/acs.jpcb.0c02649

2019

  • Denton J., P.J. Kelleher, M.A. Johnson, M.D. Baer, S.M. Kathmann, C.J. Mundy, and B.A. Wellen Rudd, et al. 2019. "Molecular-level origin of the carboxylate head group response to divalent metal ion complexation at the air-water interface." Proceedings of the National Academy of Sciences (PNAS) 116, no. 30:14874-14880. PNNL-SA-138980. doi:10.1073/pnas.1818600116
  • Tuladhar A., Z.A. Jessamy-Chase, M.D. Baer, B.A. Legg, J. Tao, S. Zhang, and A.D. Winkelman, et al. 2019. "Direct Observation of the Orientational Anisotropy of Buried Hydroxyl Groups Inside Muscovite Mica." Journal of the American Chemical Society 141, no. 5:2135-2142. PNNL-SA-140259. doi:10.1021/jacs.8b12483
  • Zdrali E., M.D. Baer, H.I. Okur, C.J. Mundy, and S. Roke. 2019. "The Diverse Nature of Ion Speciation at the Nanoscale Hydrophobic/Water Interface." Journal of Physical Chemistry B 123, no. 10:2397-2404. PNNL-SA-130894. doi:10.1021/acs.jpcb.8b10207

2018

  • Duignan T.T., M. Peng, A.V. Nguyen, X. Zhao, M.D. Baer, and C.J. Mundy. 2018. "Detecting the undetectable: The role of trace surfactant in the Jones-Ray effect." Journal of Chemical Physics 149, no. 19:194702. PNNL-SA-136999. doi:10.1063/1.5050421
  • Duignan T.T., M.D. Baer, and C.J. Mundy. 2018. "Understanding the Scale of the Single Ion Free Energy: A Critical Test of the Tetra-Phenyl Arsonium and Tetra-Phenyl Borate Assumption." Journal of Chemical Physics 148, no. 22:222819. PNNL-SA-132440. doi:10.1063/1.5020171
  • Henzler K., E. Fetisov, M. Galib, M.D. Baer, B.A. Legg, C. Borca, and J.M. Xto, et al. 2018. "Supersaturated calcium carbonate solutions are classical." Science Advances 4, no. 1:eaao6283. PNNL-SA-128147. doi:10.1126/sciadv.aao6283
  • 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. "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. "Toward 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." The 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." The 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 Specific 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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