Publications
[1] Stubbs, J.M.; Chen, B.; Potoff, J.J.; Siepmann, J.I.
`Monte Carlo calculations for the phase equilibria of alkanes,
alcohols, water, and their mixtures,'
Fluid Phase Equil. 183/184, 301-309 (2001).
[2] Cramer, C.J.; Kormos, B.L.; Winget, P.; Audette, V.M.; Beebe, J.M.;
Brauer, C.S.; Burdick, W.R.; Cochran, E.W.; Eklov, B.M.; Giese, T.J.;
Jun, Y.; Kesavan, L.S.D.; Kinsinger, C.R.; Minyaev, M.E.; Rajamani, R.;
Salsbury, J.S.; Stubbs, J.M.; Surek, J.T.; Thompson, J.D.; Voelz, V.A.;
Wick, C.D.; Zhang, L.
`A cooperative molecular modeling exercise - The hypersurface as classroom',
J. Chem. Ed. 78, 1202-1205 (2001).
[3] Stubbs, J.M.; Siepmann, J.I.
`Aggregation in dilute solutions of 1-hexanol in n-hexane:
A Monte Carlo simulation study,'
J. Phys. Chem. B 106, 3968-3978 (2002).
[4] Kirchner, B.; Stubbs, J.M.; Marx, D.
`Fast anomalous diffusion of small hydrophobic species in water,'
Phys. Rev. Lett. 89, 215901(1-4) (2002).
[5] Stubbs, J.M.; Marx, D.
`Glycosidic bond formation in aqueous solution: on the oxocarbenium intermediate,'
J. Am. Chem. Soc. 125, 10960-10962 (2003).
[6] Stubbs, J.M.; Siepmann, J.I.
`Binary phase behavior and aggregation of dilute methanol in
supercritical carbon dioxide: A Monte Carlo simulation study'
J. Chem. Phys. 121, 1525-1534 (2004).
[7] Stubbs, J.M.; Potoff, J.J.; Siepmann, J.I.
`Transferable potentials for phase equilibria. 6. United-atom description of ethers,
glycols, aldehydes and ketones',
J. Phys. Chem. B 108, 17596-17605 (2004).
[8] Lee, J.S.; Wick, C.D.; Stubbs, J.M.; Siepmann, J.I.
`Simulating the vapour-liquid equilibria of large cyclic alkanes',
Mol. Phys. 103, 99-104 (2005).
[9] Stubbs, J.M.; Marx, D.
`Aspects of glycosidic bond formation in aqueous solution: Chemical bonding
and the role of water',
Chem. Eur. J. 11, 2651-2659 (2005).
[10] Stubbs, J.M.; Siepmann, J.I.
`Elucidating the vibrational spectra of hydrogen-bonded
aggregates in solution: Electronic structure calculations with
implicit solvent and first principles molecular dynamics simulations
with explicit solvent for 1-hexanol in n-hexane',
J. Am. Chem. Soc. 127, 4722-4729 (2005).
[11] Stubbs, J.M.; Drake-Wilhelm, D.D.; Siepmann, J.I.
`Partial molar volume and solvation structure of naphthalene
in supercritical carbon dioxide: A Monte Carlo simulation study',
J. Phys. Chem. B, 109, 19885-19892 (2005).
[12] Wick, C.D.; Stubbs, J.M.; Rai, N.; Siepmann, J.I.
`Transferable potentials for phase equilibria. 7. Primary, secondary, and
tertiary amines, nitroalkanes and nitrobenzene, nitriles, amides,
pyridine and pyrimidine',
J. Phys. Chem. B, 109, 18974-18982 (2005).
[13] Wang, S.; Stubbs, J.M.; Siepmann, J.I.; Sandler, S.I.
`Effects of conformational distributions on sigma profiles in COSMO theories,'
J. Phys. Chem. A, 109, 11285-11294 (2005).
[14] Tito, N.B.; Stubbs, J.M.
`Application of a coarse-grained model for DNA to homo- and heterogeneous melting equilibria,'
Chem. Phys. Lett., 485, 354-359 (2010).
[15] Stubbs, J.M.; Siepmann, J.I.
`Aggregation of hexanol isomers and of 2-butoxy-, 2-ethoxy-, and
2-methoxyethan-1-ol in n-hexane,'
J. Phys. Chem. B, in preparation.