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<div align="center"> <font size="5"> <b><font face="Arial, Helvetica, sans-serif"><a name="top"></a>MCCCS Towhee Publications</font></b></font></div>
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<A href="http://sourceforge.net">
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<td width="18" height="371" valign="top"><p> </p><p> </p></td>
<td width="700" valign="top"> <b>Overview</b>
<ul>
This section contains references to papers and books utilizing the Towhee code since the project officially began in 1999.
If you have published a paper using Towhee and wish to have it included here please contact
<a href="mailto:marcus_martin@users.sourceforge.net">Marcus G. Martin</a> with the reference.
The publications are arranged by year of publication and then alphabetical by author.
</ul>
<b>2010</b>
<ul>
<li>
G. Raabe; E. J. Maginn;
"A Force Field for 3,3,3-fluoro-1-propenes, including HFO-1234yf",
<i>J. Phys. Chem. B.</i> <b>114</b> 10133-10142 (2010).
</li>
<li>
G. Raabe; E. J. Maginn;
"Molecular Modeling of the Vapor-Liquid Equilibrium Properties of the Alternative Refrigerant 2,3,3,3-Tetrafluoro-1-propene (HFO-1234yf)",
<i>J. Phys. Chem. Lett.</i> <b>1</b> 93-96 (2010).
</li>
</ul>
<b>2009</b>
<ul>
<li>
A. O. Yazaydin; R. W. Thompson;
"Computing Adsorbate/Adsorbent Binding Energies and Henry's Law Constants from Molecular Simulations",
<i>Environmental Engineering Science</i> <b>26</b> 297-304 (2009).
</li>
</ul>
<b>2008</b>
<ul>
<li>
A. L. Frischknecht; M. G. Martin;
"Simulation of the Adsorption of Nucleotide Monophosphates on Carbon Nanotubes in Aqueous Solution",
<i>J. Phys. Chem. C</i> <b>112</b> 6271-6278 (2008).
</li>
<li>
M. A. Wyczalkowski; R. V. Pappu;
"Satisfying the Fluctuation Theorem in Free Energy Calculations with Hamiltonian Replica Exchange",
<i>Phys. Rev. E</i> <b>77</b> 026104-026114 (2008).
</li>
</ul>
<b>2007</b>
<ul>
<li>
G. Raabe; R. J. Sadus;
"Influence of bond flexibility on the vapor-liquid phase equilibria of water",
<i>J. Chem. Phys.</i> <b>126</b> 044701 (2007).
</li>
<li>
A. O. Yazaydin; M. G. Martin;
"Bubble Point Pressure Estimates from Gibbs Ensemble Simulations",
<i>Fluid Phase Equilibria</i> <b>260</b> 195-198 (2007).
</li>
</ul>
<b>2006</b>
<ul>
<li>
Y. Houndonougbo; J.-X. Guo; G. H. Lushington; B. Laird;
"Monte Carlo simulations of CO<sub>2</sub>-expanded acetonitrile",
<i>Mol. Phys.</i> <b>104</b> 2955-2960 (2006).
</li>
<li>
P. A. Gordon;
"Development of intermolecular potentials for predicting transport properties of hydrocarbons",
<i>J. Chem. Phys.</i> <b>125</b> 014504 (2006).
</li>
<li>
M. G. Martin
"Comparison of the AMBER, CHARMM, COMPASS, GROMOS, OPLS, TraPPE and UFF force fields for
Prediction of vapor-liquid coexistence curves and liquid densities",
<i>Fluid Phase Equilib.</i> <b>248</b> 50-55 (2006).
</li>
<li>
M. G. Martin and A. L. Frischknecht,
"Using arbitrary trial distributions to improve intramolecular sampling in configurational-bias Monte Carlo",
<i>Mol. Phys.</i> <b>104</b> 2439-2456 (2006).
</li>
<li>
D. Sabo, S. B. Rempe, J. A. Greathouse, and M. G. Martin,
"Molecular studies of the structural properties of hydrogen gas in bulk water",
<i>Mol. Sim.</i> <b>32</b> 269-278 (2006).
</li>
<li>
A. O. Yazaydin; R. W. Thompson;
"Molecular Simulation of the Adsorption of MTBE in Silicalite, Mordenite and Zeolite Beta",
<i>Journal of Physical Chemistry B</i> <b>110</b> 14458-14462 (2006).
</li>
<li>
A. O. Yazaydin; R. W. Thompson;
"Simulating the vapour-liquid equilibria of 1,4-dioxane",
<i>Mol. Sim.</i> <b>32</b> 657-662 (2006).
</li>
</ul>
<b>2005</b>
<ul>
<li>N. Du Preez;
"Determination of Phase Equilibria for Long-chain Linear Hydrocarbons by Monte Carlo Simulation.",
<i>University of KwaZulu/Natal Masters Thesis</i> (2005).
</li>
<li>L. J. D. Frink; M. Martin;
"A combined molecular simulation-molecular theory method applied to a polyatomic molecule in dense solvent",
<i>Condens. Matter Phys.</i> <b>8</b> 271-280 (2005).
</li>
<li>M. G. Martin; M. J. Biddy;
"Monte Carlo Molecular Simulation Predictions for the Heat of Vaporization of Acetone and Butyramide",
<i>Fluid Phase Equil.</i> <b>236</b> 53-57 (2005).
</li>
</ul>
<b>2004</b>
<ul>
<li>G. Kamath; F. Cao; J. J. Potoff;
"An Improved Force Field for the Prediction of the Vapor-Liquid Equilibria of Carboxylic Acids",
<i>J. Phys. Chem. B</i> <b>108</b> 14130-14136 (2004).
</li>
<li>M. G. Martin; A. P. Thompson;
"Industrial property prediction using Towhee and LAMMPS",
<i>Fluid Phase Equil.</i> <b>217</b> 105-110 (2004).
</li>
</ul>
<b>2003</b>
<ul>
<li>A. Narayanan;
"Molecular Simulation of R-245fa with Pentane",
<i>Tennessee Tech Masters Thesis</i> (2003).
</li>
</ul>
<b>2002</b>
<ul>
</ul>
<b>2001</b>
<ul>
<li>M. Chandross; E.B. Webb III; G.S. Grest; M.G. Martin; A.P. Thompson; M.W. Roth;
"Dynamics of Exchange at Gas-Zeolite Interfaces I: Pure Component <i>n</i>-Butane and Isobutane",
<i>J. Phys. Chem. B</i> <b>105</b> 5700-5712 (2001).
</li>
<li>M.G. Martin; A.P. Thompson; T.M. Nenoff;
"Effect of pressure, membrane thickness, and placement of control volumes on the flux of methane through thin silicalite
membranes: A dual control volume grand canonical molecular dynamics study",
<i>J. Chem. Phys.</i> <b>114</b> 7174-7181 (2001).
</li>
</ul>
<a href="index.html">Return to the main towhee web page</a>
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<i><font size="2">Send comments to:</font></i>
<font size="2"> <a href="mailto:marcus_martin@users.sourceforge.net">Marcus G. Martin</a>
<br></br>
<i>Last updated:</i> <!-- #BeginDate format:Am1 -->August 09, 2011<!-- #EndDate -->
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