Matthew J. McGrath, Ph.D.
Affiliations: | 2007 | University of Minnesota, Twin Cities, Minneapolis, MN |
Area:
Physical Chemistry; Chemical Physics; Computational Chemistry; Environmental Chemistry; Materials ChemistryGoogle:
"Matthew McGrath"Mean distance: 11.51 | S | N | B | C | P |
Parents
Sign in to add mentor| J. Ilja Siepmann | grad student | 2007 | UMN | |
| (Monte Carlo simulations of hydrogen bonding fluids.) | ||||
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Publications
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| Koskelo J, Juurinen I, Ruotsalainen KO, et al. (2014) Intra- and intermolecular effects on the Compton profile of the ionic liquid 1,3-dimethylimidazolium chloride. The Journal of Chemical Physics. 141: 244505 |
| McGrath MJ, Kuo IF, Ngouana W BF, et al. (2013) Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models. Physical Chemistry Chemical Physics : Pccp. 15: 13578-85 |
| McGrath MJ, Kuo IF, Hayashi S, et al. (2013) Adenosine triphosphate hydrolysis mechanism in kinesin studied by combined quantum-mechanical/molecular-mechanical metadynamics simulations. Journal of the American Chemical Society. 135: 8908-19 |
| Baer MD, Mundy CJ, McGrath MJ, et al. (2011) Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory. The Journal of Chemical Physics. 135: 124712 |
| McGrath MJ, Kuo IF, Siepmann JI. (2011) Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional. Physical Chemistry Chemical Physics : Pccp. 13: 19943-50 |
| McGrath MJ, Kuo IF, Ghogomu JN, et al. (2011) Vapor-liquid coexistence curves for methanol and methane using dispersion-corrected density functional theory. The Journal of Physical Chemistry. B. 115: 11688-92 |
| Siepmann JI, McGrath MJ, Kuo IFW. (2011) First principles Monte Carlo simulations of vapor-liquid equilibria: Investigation of dispersion-corrected functionals 11aiche - 2011 Aiche Annual Meeting, Conference Proceedings |
| McGrath MJ, Ghogomu JN, Tsona NT, et al. (2010) Vapor-liquid nucleation of argon: exploration of various intermolecular potentials. The Journal of Chemical Physics. 133: 084106 |
| McGrath MJ, Ghogomu JN, Mundy CJ, et al. (2010) First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride. Physical Chemistry Chemical Physics : Pccp. 12: 7678-87 |
| Maerzke KA, McGrath MJ, William Kuo IF, et al. (2009) Vapor-liquid phase equilibria of water modelled by a Kim-Gordon potential Chemical Physics Letters. 479: 60-64 |