Matthew McGrath

  • Program Years: 2004-2007
  • Academic Institution: University of Minnesota
  • Field of Study: Physical Chemistry
  • Academic Advisor: Ilja Siepmann
  • Practicum(s):
    Lawrence Livermore National Laboratory (2005)
  • Degree(s):
    Ph.D. Physical Chemistry, University of Minnesota, 2007
    B.A. Chemistry, University of Iowa, 2002

Current Status

  • Status: Postdoctoral researcher, LSCE
  • Research Area: Ecosystem and climate modeling
  • Contact Information: matthew.mcgrath@lsce.ipsl.fr
  • Comments

    I am not currently doing scientific research. My work is focused on developing U.S. foreign policy on freshwater issues, in particular coordinating my team's engagement in the Western Hemisphere and with multilateral institutions including development banks, the OECD, and the United Nations.

    Publications

    McGrath, M. J.;
    ’A Different Kind of Discovery’,
    Series: In person, Science Careers, http://sciencecareers.sciencemag (2014).

    Luyssaert et al.;
    ’Land management and land-cover change have impacts of similar magnitude on surface temperature,’
    Nature Climate Change, 4, 389–393 (2014).

    Loukonen, V.; Kuo, I-F. W.; McGrath, M. J.; Vehkama ̈ki, H.;
    ’On the stability and dynamics of (sulfu- ric acid)(ammonia) and (sulfuric acid)(dimethylamine) clusters: a first-principles molecular dynamics investigation,’
    Chem. Phys., 428, 164–174 (2014).

    Almeida et al.;
    ’Molecular understanding of amine-sulphuric acid particle nucleation in the atmosphere,’
    Nature, 502, 359–363 (2013).

    McGrath, M. J.; Kuo, I-F. W.; Ngouana, B. F.; Ghogomu, J. N.; Mundy, C. J.; Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Siepmann, J. I.;
    ’Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models,’
    Phys. Chem. Chem. Phys., 15, 13578–13585 (2013).

    McGrath, M. J.; Kuo, I-F. W.; Hayashi, S.; Takada, S.;
    ’Adenosine triphosphate hydrolysis mech- anism in kinesin studied by combined quantum-mechanical / molecular-mechanical metadynamics simulations,’
    J. Am. Chem. Soc., 12, 8908–8919 (2013).

    Paasonen, P.; Olenius, T.; Kupiainen, O.; Kurt ́en, T.; Pet ̈aj ̈a, T.; Birmili, W.; Hamed, A.; Hu, M.; Huey, L. G.; Plass-Duelmer, C.; Smith, J. N.; Loukonen, V.; McGrath, M. J.; Ortega, I. K.; Laaksonen, A.; Vehkama ̈ki, H.; Kerminen, V.-M.; Kulmala, M.;
    ’On the formation of sulphuric acid-amine clusters in varying atmospheric conditions and its influence on atmospheric new particle formation,’
    Atmos. Chem. Phys., 12, 9113–9133 (2012).

    Ryding, M.; Ruusuvuori, K.; Andersson, P.; Zatula, A.; McGrath, M. J.; Kurtn, T.; Ortega, I. K.; Vehkama ̈ki, H.; Uggerud, E.;
    ’Structural rearrangements and magic numbers in reactions between pyridine-containing water clusters and ammonia,’
    J. Phys. Chem. A, 116, 4902–4908 (2012).

    Gagn ́e, S.; Lepp ̈a, J.; Pet ̈aj ̈a, T.; McGrath, M. J.; Vana, M.; Kerminen, V.-M.; Laakso, L.; Kulmala, M.;
    ’Aerosol charging state at an urban site: new analytical approach and implications for ion-induced nucleation,’
    Atmos. Chem. Phys., 12, 4647–4666 (2012).

    McGrath, M. J.; Olenius, T.; Ortega, I. K.; Loukonen, V.; Paasonen, P.; Kurt ́en, T.; Kulmala, M.; Vehkama ̈ki, H.;
    ’Atmospheric Cluster Dynamics Code: A flexible method for solution of the birth- death equations,’
    Atmos. Chem. Phys., 12, 2345–2355 (2012).

    Vehkama ̈ki, H.; McGrath, M. J.; Kurt ́en, T.; Julin, J.; Lehtinen, K. E. J.; Kulmala, M.;
    ’Rethinking the application of the first nucleation theorem to particle formation,’
    J. Chem. Phys., 136, 094107 (2012).

    Ortega, I. K.; Kupiainen, O.; Kurt ́en, T.; Olenius, T.; Wilkman, O.; McGrath, M. J.; Loukonen, V.; Vehkama ̈ki, H.;
    ’From quantum chemical formation free energies to evaporation rates,’
    Atmos. Chem. Phys., 12, 225–235 (2012).

    McGrath, M. J.; Kuo, I-F. W.; Siepmann, I. J.;
    ’Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional,’
    Phys. Chem. Chem. Phys., 13, 19943–19950 (2011).

    McGrath, M. J.; Kuo, I-F. W.; Ghogomu, J. N.; Mundy, C. J.; Siepmann, I. J.;
    ’Vapor–liquid coexistence curves for methanol and methane using dispersion corrected density functional theory,’
    J. Phys. Chem. B, 115, 11688–11692 (2011).

    Baer, M. D.; Mundy, C. J.; McGrath, M. J.; Kuo, I-F. W.; Siepmann, I. J.; Tobias, D. J.;
    ’Re-examining the properties of the aqueous vapor–liquid interface using dispersion corrected density functional theory,’
    J. Chem. Phys., 135, 124712 (2011).

    McGrath, M. J.; Ghogomu, J. N.; Tsona, N. T.; Siepmann, J. I.; Chen, B.; Napari, I.; Vehkamäki;
    `Vapor--liquid nucleation of argon: Exploration of various intermolecular potentials,'
    J. Chem. Phys., 133, 084106 (2010).

    McGrath, M. J.; Ghogomu, J. N.; Mundy, C. J.; Kuo, I-F. W.; Siepmann, J. I.;
    `First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride,'
    Phys. Chem. Chem. Phys., 12, 7678--7687 (2010).

    Maerkzke, K. A.; McGrath, M. J.; Kuo, I-F. W. Kuo; Tabacchi, G.; Siepmann, J. I.; Mundy, C. J.;
    `Vapor-liquid phase equilibria of water modeled by a Kim-Gordon potential,'
    Chem. Phys. Lett., 479, 60--64 (2009).

    Kuo, I-F. W.; Mundy, C. J.; McGrath, M. J.; Siepmann, J. I.; `Molecular simulations of the methanol liquid-vapor interface: A comprehensive particle-based simulation study,' J. Phys. Chem. C, 112, 15412-15418 (2008).

    Wells, N. P.; McGrath, M. J.; Siepmann, J. I.; Underwood, D. F.; Blank, D. A.; `Excited state hydrogen bond dynamics: Coumarin 102 in acetonitrile:water binary mixtures,' J. Phys. Chem. A, 112, 2511-2514 (2008).

    Rafferty, J. L.; Zhang, L.; Zhuravlev, N. D.; Anderson, K. E.; Eggimann, B. L.; McGrath, M. J.; Siepmann, J. I.; `Large-scale Monte Carlo simulations for aggregation, self-assembly and phase equilibria,' in "Large Scale Molecular Dynamics, Nanoscale and Mesoscale Modeling and Simulation," pp. 189-200, eds. R.B. Ross and S. Mohanty, Wiley Publishing, 2008.

    McGrath, M. J.; Siepmann, J. I.; Kuo, I-F. W.; Mundy, C. J.; `Spatial correlations of dipole fluctuations in liquid water,' Mol. Phys., 105, 1411-1417 (2007).

    McGrath, M. J.; Siepmann, J. I.; Kuo, I-F. W.; Mundy, C. J.; `Vapor-liquid equilibria of water: Comparison of density functionals and basis sets,' Mol. Phys., 104, 3619-3626 (2006).

    Kuo, I-F. W.; Mundy, C. J.; McGrath, M. J.; Siepmann, J. I.; `Time-dependent properties of liquid water: A comparison of Car-Parrinello and Born-Oppenheimer molecular dynamics simulations,' J. Chem. Theory Comp., 2, 1274-1281 (2006).

    Major, R. C.; Houston, J. E.; McGrath, M. J.; Siepmann, J. I.; Zhu, X.-Y.; `Viscous water meniscus under nano-confinement,' Phys. Rev. Lett., 96, 177803-1-177803-4 (2006).

    Kuo, I-F. W.; Mundy, C. J.; Eggimann, B. L.; McGrath, M. J.; Siepmann, J. I.; Chen. B.; Vieceli, J.; Tobias, D. J.; `Structure, dynamics, and thermodynamics of the aqueous liquid-vapor interface: A comprehensive particle-based simulation study,' J. Phys. Chem. B, 110, 3738-3746 (2006).

    McGrath, M. J.; Siepmann, J. I.; Kuo, I-F. W.; Mundy, C. J.; VandeVondele, J.; Hutter, J.; Mohamed, F.; Krack, M.; `Simulating fluid phase equilibria of water from first principles,' J. Phys. Chem. A, 110, 640-646 (2006). [Truhlar Festschrift]

    McGrath, M. J.; Siepmann, J. I.; Kuo, I-F. W.; Mundy, C. J.; VandeVondele, J.; Hutter, J.; Mohamed, F.; Krack, M.; `Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions,' ChemPhysChem 6, 1894-1901 (2005). [Parrinello Festschrift]

    McGrath, M. J.; Siepmann, J. I.; Kuo, I-F. W.; Mundy, C. J.; VandeVondele, J.; Sprik, M.; Hutter, J.; Mohamed, F.; Krack, M.; Parrinello, M.; `Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles,' Comp. Phys. Comm. 169, 289-294 (2005).

    Kuo, I-F. W.; Mundy, C. J.; McGrath, M. J.; Siepmann, J. I.; VandeVondele, J.; Sprik, M.; Hutter, J.; Chen, B.; Klein, M. L.; Mohamed, F.; Krack, M.; Parrinello, M.; `Liquid Water from First Principles: Investigation of Different Sampling Approaches,' J. Phys. Chem. B, 108, 12990-12998 (2004).

    Range, K.; McGrath, M. J.; Lopez, X.; York, D. M. `The structure and stability of biological metaphosphate, phosphate and phosphorane compounds in the gas phase and in solution,' J. Am. Chem. Soc., 126, 1654-1665 (2004).

    Awards

    AIP State Department Fellowship, 2014-
    National Science Foundation International Research Fellowship, 2009-2011
    Overend Award, U. of Minnesota, 2005
    Fulbright Grant for study in Germany 09/2004 - Declined
    German Academic Exchange Board (DAAD) Fellowship for study in Germany 09/2004 - Declined
    3M Foundation Fellowship, U. of Minnesota, 2002-2004
    Chemical Physics Summer Fellowship, U. of Minnesota, 2002
    Graduation with High Distinction, U. of Iowa, 2002
    Member of Phi Beta Kappa, U. of Iowa, 2001
    Member of Golden Key Honor Society, U. of Iowa, 2000
    Honors Commendation, U. of Iowa, 2000
    Deans List, U. of Iowa, 1998-2002
    Presidents List, U. of Iowa, 2000