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Matthew J. McGrath, Ph.D. - Publications

Affiliations: 
2007 University of Minnesota, Twin Cities, Minneapolis, MN 
Area:
Physical Chemistry; Chemical Physics; Computational Chemistry; Environmental Chemistry; Materials Chemistry
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23 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2014 Koskelo J, Juurinen I, Ruotsalainen KO, McGrath MJ, Kuo IF, Lehtola S, Galambosi S, Hämäläinen K, Huotari S, Hakala M. Intra- and intermolecular effects on the Compton profile of the ionic liquid 1,3-dimethylimidazolium chloride. The Journal of Chemical Physics. 141: 244505. PMID 25554165 DOI: 10.1063/1.4904278  0.389
2013 McGrath MJ, Kuo IF, Ngouana W BF, Ghogomu JN, Mundy CJ, Marenich AV, Cramer CJ, Truhlar DG, Siepmann JI. 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. PMID 23831584 DOI: 10.1039/C3Cp51762D  0.617
2013 McGrath MJ, Kuo IF, Hayashi S, Takada S. Adenosine triphosphate hydrolysis mechanism in kinesin studied by combined quantum-mechanical/molecular-mechanical metadynamics simulations. Journal of the American Chemical Society. 135: 8908-19. PMID 23751065 DOI: 10.1021/ja401540g  0.32
2011 Baer MD, Mundy CJ, McGrath MJ, Kuo IF, Siepmann JI, Tobias DJ. Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory. The Journal of Chemical Physics. 135: 124712. PMID 21974557 DOI: 10.1063/1.3633239  0.606
2011 McGrath MJ, Kuo IF, Siepmann JI. 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. PMID 21952178 DOI: 10.1039/C1Cp21890E  0.566
2011 McGrath MJ, Kuo IF, Ghogomu JN, Mundy CJ, Siepmann JI. Vapor-liquid coexistence curves for methanol and methane using dispersion-corrected density functional theory. The Journal of Physical Chemistry. B. 115: 11688-92. PMID 21827208 DOI: 10.1021/jp205072v  0.597
2011 Siepmann JI, McGrath MJ, Kuo IFW. First principles Monte Carlo simulations of vapor-liquid equilibria: Investigation of dispersion-corrected functionals 11aiche - 2011 Aiche Annual Meeting, Conference Proceedings.  0.616
2010 McGrath MJ, Ghogomu JN, Tsona NT, Siepmann JI, Chen B, Napari I, Vehkamäki H. Vapor-liquid nucleation of argon: exploration of various intermolecular potentials. The Journal of Chemical Physics. 133: 084106. PMID 20815559 DOI: 10.1063/1.3474945  0.575
2010 McGrath MJ, Ghogomu JN, Mundy CJ, Kuo IF, Siepmann JI. First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride. Physical Chemistry Chemical Physics : Pccp. 12: 7678-87. PMID 20508885 DOI: 10.1039/B924506E  0.603
2009 Maerzke KA, McGrath MJ, William Kuo IF, Tabacchi G, Siepmann JI, Mundy CJ. Vapor-liquid phase equilibria of water modelled by a Kim-Gordon potential Chemical Physics Letters. 479: 60-64. DOI: 10.1016/J.Cplett.2009.07.111  0.73
2008 Wells NP, McGrath MJ, Siepmann JI, Underwood DF, Blank DA. Excited state hydrogen bond dynamics: coumarin 102 in acetonitrile-water binary mixtures. The Journal of Physical Chemistry. A. 112: 2511-4. PMID 18275173 DOI: 10.1021/Jp710889T  0.592
2008 Kuo IFW, Mundy CJ, McGrath MJ, Siepmann JI. Structure of the methanol liquid-vapor interface: A comprehensive particle-based simulation study Journal of Physical Chemistry C. 112: 15412-15418. DOI: 10.1021/Jp8037126  0.63
2007 McGrath MJ, Siepmann JI, Kuo IW, Mundy CJ. Spatial correlation of dipole fluctuations in liquid water Molecular Physics. 105: 1411-1417. DOI: 10.1080/00268970701364938  0.641
2007 Rafferty JL, Zhang L, Zhuravlev ND, Anderson KE, Eggimann BL, McGrath MJ, Siepmann JI. Large-Scale Monte Carlo Simulations for Aggregation, Self-Assembly, and Phase Equilibria Multiscale Simulation Methods For Nanomaterials. 189-199. DOI: 10.1002/9780470191675.ch11  0.686
2006 Kuo IF, Mundy CJ, McGrath MJ, Siepmann JI. Time-Dependent Properties of Liquid Water:  A Comparison of Car-Parrinello and Born-Oppenheimer Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. 2: 1274-81. PMID 26626835 DOI: 10.1021/Ct6001913  0.645
2006 Major RC, Houston JE, McGrath MJ, Siepmann JI, Zhu XY. Viscous water meniscus under nanoconfinement. Physical Review Letters. 96: 177803. PMID 16712333 DOI: 10.1103/Physrevlett.96.177803  0.601
2006 Kuo IF, Mundy CJ, Eggimann BL, McGrath MJ, Siepmann JI, Chen B, Vieceli J, Tobias DJ. Structure and dynamics of the aqueous liquid-vapor interface: a comprehensive particle-based simulation study. The Journal of Physical Chemistry. B. 110: 3738-46. PMID 16494432 DOI: 10.1021/Jp056330T  0.637
2006 McGrath MJ, Siepmann JI, Kuo IF, Mundy CJ, Vandevondele J, Hutter J, Mohamed F, Krack M. Simulating fluid-phase equilibria of water from first principles. The Journal of Physical Chemistry. A. 110: 640-6. PMID 16405336 DOI: 10.1021/Jp0535947  0.668
2006 McGrath MJ, Siepmann JI, Kuo IFW, Mundy CJ. Vapor-liquid equilibria of water from first principles: Comparison of density functionals and basis sets Molecular Physics. 104: 3619-3626. DOI: 10.1080/00268970601014781  0.645
2005 McGrath MJ, Siepmann JI, Kuo IF, Mundy CJ, VandeVondele J, Hutter J, Mohamed F, Krack M. Isobaric-isothermal monte carlo simulations from first principles: application to liquid water at ambient conditions. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1894-901. PMID 16080220 DOI: 10.1002/Cphc.200400580  0.681
2005 McGrath MJ, Siepmann JI, Kuo IFW, Mundy CJ, 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 Computer Physics Communications. 169: 289-294. DOI: 10.1016/J.Cpc.2005.03.065  0.7
2005 McGrath MJ, Siepmann JI, Kuo IFW, Mundy CJ. First principles Monte Carlo simulations of water and hydrogen fluoride Aiche Annual Meeting, Conference Proceedings. 10476.  0.522
2004 Kuo IFW, Mundy CJ, McGrath MJ, Siepmann JI, VandeVondele J, Sprik M, Hutter J, Chen B, Klein ML, Mohamed F, Krack M, Parrinello M. Liquid water from first principles: Investigation of different sampling approaches Journal of Physical Chemistry B. 108: 12990-12998. DOI: 10.1021/Jp047788I  0.731
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