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Matthew McGrath

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Molecular Dynamics Simulations

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Publications

TOP 3
Mauritz J Ryding; Hanna Vehkamäki; Alexey S Zatula; Patrik U Andersson; Theo Kurtén; Matthew J McGrath; Ismael K Ortega; Kai Ruusuvuori; Einar Uggerud
Structural rearrangements and magic numbers in reactions between pyridine-containing water clusters and ammonia.
Hanna Vehkamäki; Jan Julin; Theo Kurtén; Kari E J Lehtinen; Matthew J McGrath; Markku Kulmala
Rethinking the application of the first nucleation theorem to particle formation.
Matthew J McGrath; I-Feng William Kuo; J Ilja Siepmann
Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional.

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All Publications

2012: Mauritz J Ryding; Hanna Vehkamäki; Alexey S Zatula; Patrik U Andersson; Theo Kurtén; Matthew J McGrath; Ismael K Ortega; Kai Ruusuvuori; Einar Uggerud
Structural rearrangements and magic numbers in reactions between pyridine-containing water clusters and ammonia.
The journal of physical chemistry. A 2012;116(20):4902-8.
2012: Hanna Vehkamäki; Jan Julin; Theo Kurtén; Kari E J Lehtinen; Matthew J McGrath; Markku Kulmala
Rethinking the application of the first nucleation theorem to particle formation.
The Journal of chemical physics 2012;136(9):094107.
2011: Matthew J McGrath; I-Feng William Kuo; J Ilja Siepmann
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 2011;13(44):19943-50.
2011: Matthew J McGrath; Christopher J Mundy; Julius N Ghogomu; I-F Will Kuo; J Ilja Siepmann
Vapor-liquid coexistence curves for methanol and methane using dispersion-corrected density functional theory.
The journal of physical chemistry. B 2011;115(40):11688-92.
2010: Matthew J McGrath; Julius N Ghogomu; Narcisse T Tsona; J Ilja Siepmann; Bin Chen; Ismo Napari; Hanna Vehkamäki
Vapor-liquid nucleation of argon: exploration of various intermolecular potentials.
The Journal of chemical physics 2010;133(8):084106.
2010: Matthew J McGrath; Julius N Ghogomu; Christopher J Mundy; I-F Will Kuo; J Ilja Siepmann
First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride.
Physical chemistry chemical physics : PCCP 2010;12(27):7678-87.
2006: R C Major; JE Houston; Matthew J McGrath; J Ilja Siepmann; Xiao-Yang Zhu
Viscous water meniscus under nanoconfinement.
Physical review letters 2006;96(17):177803.
2006: I-Feng W Kuo; Christopher J Mundy; Becky L Eggimann; Matthew J McGrath; J Ilja Siepmann; Bin Chen; John Vieceli; Douglas J Tobias
Structure and dynamics of the aqueous liquid-vapor interface: a comprehensive particle-based simulation study.
The journal of physical chemistry. B 2006;110(8):3738-46.
2006: Matthew J McGrath; J Ilja Siepmann; I-Feng W Kuo; Christopher J Mundy; Joost VandeVondele; Jürg Hutter; Fawzi Mohamed; Matthias Krack
Simulating fluid-phase equilibria of water from first principles.
The journal of physical chemistry. A 2006;110(2):640-6.
2005: Matthew J McGrath; J Ilja Siepmann; I-Feng W Kuo; Christopher J Mundy; Joost VandeVondele; Jürg Hutter; Fawzi Mohamed; Matthias Krack
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 2005;6(9):1894-901.
2004: Kevin Range; Matthew J McGrath; Xabier Lopez; Darrin M York
The structure and stability of biological metaphosphate, phosphate, and phosphorane compounds in the gas phase and in solution.
Journal of the American Chemical Society 2004;126(6):1654-65.