McGrath MJ - Search Results

1

Isobaric-isothermal monte carlo simulations from first principles: application to liquid water at ambient conditions.

McGrath MJ, Siepmann JI, Kuo IF, Mundy CJ, VandeVondele J, Hutter J, Mohamed F, Krack M. McGrath MJ, et al. Chemphyschem. 2005 Sep 5;6(9):1894-901. doi: 10.1002/cphc.200400580. Chemphyschem. 2005. PMID: 16080220

2

Simulating fluid-phase equilibria of water from first principles.

McGrath MJ, Siepmann JI, Kuo IF, Mundy CJ, Vandevondele J, Hutter J, Mohamed F, Krack M. McGrath MJ, et al. J Phys Chem A. 2006 Jan 19;110(2):640-6. doi: 10.1021/jp0535947. J Phys Chem A. 2006. PMID: 16405336

3

First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride.

McGrath MJ, Ghogomu JN, Mundy CJ, Kuo IF, Siepmann JI. McGrath MJ, et al. Phys Chem Chem Phys. 2010 Jul 21;12(27):7678-87. doi: 10.1039/b924506e. Epub 2010 May 27. Phys Chem Chem Phys. 2010. PMID: 20508885

4

Time-Dependent Properties of Liquid Water: A Comparison of Car-Parrinello and Born-Oppenheimer Molecular Dynamics Simulations.

Kuo IF, Mundy CJ, McGrath MJ, Siepmann JI. Kuo IF, et al. Among authors: mcgrath mj. J Chem Theory Comput. 2006 Sep;2(5):1274-81. doi: 10.1021/ct6001913. J Chem Theory Comput. 2006. PMID: 26626835

5

Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional.

McGrath MJ, Kuo IF, Siepmann JI. McGrath MJ, et al. Phys Chem Chem Phys. 2011 Nov 28;13(44):19943-50. doi: 10.1039/c1cp21890e. Epub 2011 Sep 26. Phys Chem Chem Phys. 2011. PMID: 21952178

6

Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models.

McGrath MJ, Kuo IF, Ngouana W BF, Ghogomu JN, Mundy CJ, Marenich AV, Cramer CJ, Truhlar DG, Siepmann JI. McGrath MJ, et al. Phys Chem Chem Phys. 2013 Aug 28;15(32):13578-85. doi: 10.1039/c3cp51762d. Phys Chem Chem Phys. 2013. PMID: 23831584

7

Viscous water meniscus under nanoconfinement.

Major RC, Houston JE, McGrath MJ, Siepmann JI, Zhu XY. Major RC, et al. Among authors: mcgrath mj. Phys Rev Lett. 2006 May 5;96(17):177803. doi: 10.1103/PhysRevLett.96.177803. Epub 2006 May 5. Phys Rev Lett. 2006. PMID: 16712333

8

Vapor-liquid coexistence curves for methanol and methane using dispersion-corrected density functional theory.

McGrath MJ, Kuo IF, Ghogomu JN, Mundy CJ, Siepmann JI. McGrath MJ, et al. J Phys Chem B. 2011 Oct 13;115(40):11688-92. doi: 10.1021/jp205072v. Epub 2011 Sep 16. J Phys Chem B. 2011. PMID: 21827208

9

Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory.

Baer MD, Mundy CJ, McGrath MJ, Kuo IF, Siepmann JI, Tobias DJ. Baer MD, et al. Among authors: mcgrath mj. J Chem Phys. 2011 Sep 28;135(12):124712. doi: 10.1063/1.3633239. J Chem Phys. 2011. PMID: 21974557

10

Structure and dynamics of the aqueous liquid-vapor interface: a comprehensive particle-based simulation study.

Kuo IF, Mundy CJ, Eggimann BL, McGrath MJ, Siepmann JI, Chen B, Vieceli J, Tobias DJ. Kuo IF, et al. Among authors: mcgrath mj. J Phys Chem B. 2006 Mar 2;110(8):3738-46. doi: 10.1021/jp056330t. J Phys Chem B. 2006. PMID: 16494432

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