Alumni Profiles | DOE CSGF

Matthew McGrath

Program Years: 2004-2007
Academic Institution: University of Minnesota
Field of Study: Physical Chemistry
Academic Advisor: Joern 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: Temporary researcher and scientific coordinator, LSCE
Research Area: Ecosystem and climate modeling

Comments

I am currently playing an important role in the coordination of the VERIFY project: https://verify.lsce.ipsl.fr/

This is a 10-million euro grant from the European Commission to build a per-operational greenhouse gas monitoring system for Europe, covering CO2, CH4, and N2O. My role involves the coordination of the work package on terrestrial ecosystem modeling of CO2 fluxes, in addition to heavy involvement in the work package around data management and overall project coordination.

Publications

Petrescu, A. M. R.; McGrath, M. J.; Andrew, R. M.; Peylin, P.; Peters, G. P. et al. "The consolidated European synthesis of CO 2 emissions and removals for EU27 and UK: 1990-2018." Earth System Science Data 2020 2020, pp. 1-73.

McGrath, M. J.; Lanso, A. S.; Marie, G.; Chen, Y.; Kalliokski, T. et al. "Advances in understanding forestry ecosystem services: role in carbon capture." In Achieving sustainable management of boreal and temperate forests; Stanturf, J., Ed.; Burleigh Dodds; 2019

Luyssaert, S.; Marie, G.; Valade, A.; Chen, Y.-Y.; Djomo, S. N. et al. "Trade-offs in using European forests to meet climate objectives." Nature 2018 562, p. 259.

Naudts, K.; Chen, Y.; McGrath, M. J.; Ryder, J.; Valade, A. et al. "Europe's forest management did not mitigate climate warming." Science 2016 351, pp. 597-600.

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.; Vehkamaki, H.;
"On the stability and dynamics of (sulfuric 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 mechanism 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.; Kurten, T.; Petaja, 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.; Vehkamaki, 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.; Vehkamaki, 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).

Gagne, S.; Leppa, J.; Petaja, 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.; Kurten, T.; Kulmala, M.; Vehkamaki, H.; "Atmospheric Cluster Dynamics Code: A flexible method for solution of the birth- death equations," Atmos. Chem. Phys., 12, 2345-2355 (2012).

Vehkamaki, H.; McGrath, M. J.; Kurten, 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.; Kurten, T.; Olenius, T.; Wilkman, O.; McGrath, M. J.; Loukonen, V.; Vehkamaki, 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.; Vehkamaki; "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

USWP Water Consultant, 2017
AIP State Department Fellowship, 2014-2016
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