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1

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

McGrath, Matthew J., Kuo, I-F. Will, Ngouana W., Brice F., Ghogomu, Julius N., Mundy, Christopher J., Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G., Siepmann, J. Ilja

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.23 MB

english, 2013

2

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

McGrath, Matthew J., Ghogomu, Julius. N., Mundy, Christopher J., Kuo, I-F. Will, Siepmann, J. Ilja

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.10 MB

english, 2010

3

An ab Initio Molecular Dynamics Study of the Aqueous Liquid-Vapor Interface

Journal:

Year:

2004

Language:

english

File:

PDF, 676 KB

english, 2004

4

On the stability and dynamics of (sulfuric acid)(ammonia) and (sulfuric acid)(dimethylamine) clusters: A first-principles molecular dynamics investigation

Loukonen, V., Kuo, I-F.W., McGrath, M.J., Vehkamäki, H.

Journal:

Chemical Physics

Year:

2014

Language:

english

File:

PDF, 3.62 MB

english, 2014

5

Structure and Dynamics of the Aqueous Liquid−Vapor Interface: A Comprehensive Particle-Based Simulation Study ⊥

Kuo, I-F. Will, Mundy, Christopher J., Eggimann, Becky L., McGrath, Matthew J., Siepmann, J. Ilja, Chen, Bin, Vieceli, John, Tobias, Douglas J.

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 208 KB

english, 2006

6

Understanding the solubility of triamino-trinitrobenzene in hydrous tetramethylammonium fluoride: a first principles molecular dynamics simulation study

Mallik, Bhabani S., Kuo, I-F. William, Fried, Laurence E., Siepmann, J. Ilja

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.67 MB

english, 2012

7

Integrating high dimensional bi-directional parsing models for gene mention tagging

Hsu, C.-N., Chang, Y.-M., Kuo, C.-J., Lin, Y.-S., Huang, H.-S., Chung, I-F.

Journal:

Year:

2008

Language:

english

File:

PDF, 468 KB

english, 2008

8

Intra- and intermolecular effects on the Compton profile of the ionic liquid 1,3-dimethylimidazolium chloride

Koskelo, J., Juurinen, I., Ruotsalainen, K. O., McGrath, M. J., Kuo, I-F., Lehtola, S., Galambosi, S., Hämäläinen, K., Huotari, S., Hakala, M.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 901 KB

english, 2014