2012

Research Articles

Acid-base chemical reaction model for nucleation rates in the polluted atmospheric boundary layer

[156] M. Chen., M. Titcombe, J.-K. Jiang, C. Jen, C.-G. Kuang, M.L. Fischer, F.L. Eisele, J.I. Siepmann, D.R. Hanson, J. Zhao, and P.H. McMurry, "Acid-base chemical reaction model for nucleation rates in the polluted atmospheric boundary layer," Proc. Natl. Acad. Sci. USA 109, 18713-18718 (2012). DOI: 10.1073/pnas.1210285109

Multicomponent Adsorption of Alcohols onto Silicalite-1 from Aqueous Solution: Isotherms, Structural Analysis, and Assessment of Ideal Adsorbed Solution Theory

[155] P. Bai, M. Tsapatsis, and J.I. Siepmann, "Multicomponent adsorption of alcohols onto silicalite-1 from aqueous solution: Isotherms, structural analysis, and assessment of ideal adsorbed solution theory," Langmuir 28, 15566-15576 (2012). DOI: 10.1021/la303247c

Transferable Potentials for Phase Equilibria–United Atom Description of Five- and Six-Membered Cyclic Alkanes and Ethers

[154] S.J. Keasler, S.M. Charan, C.D. Wick, I.G. Econonmou, and J.I. Siepmann, "Transferable potentials for phase equilibria-United atom description of five- and six-membered cyclic alkanes and ethers," J. Phys. Chem. B 116, 11234-11246 (2012). DOI: 10.1021/jp302975c

 Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer

[153] H.R. Leverentz, K.A. Maerzke, S.J. Keasler, J.I. Siepmann, and D.G. Truhlar, "Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer," Phys. Chem. Chem. Phys. 14, 7669-7678 (2012). DOI: 10.1039/C2CP24113G

Understanding the solubility of triamino trinitro benzene in hydrous tetramethylammonium fluoride: A first principles molecular dynamics simulation study

[152] B.S. Mallik, I-F.W. Kuo, L.E. Fried, and J.I. Siepmann, "Understanding the solubility of triamino trinitro benzene in hydrous tetramethylammonium fluoride: A first principles molecular dynamics simulation study," Phys. Chem. Chem. Phys. 14, 4884-4890 (2012). DOI: 10.1039/C2CP22325B

 

[151] J.L. Rafferty, J.I. Siepmann, and M.R. Schure, "A molecular simulation study of the effects of stationary phase and solute chain length in reversed-phase liquid chromatography," J. Chromatogr. A 1223, 24-34 (2012). DOI: 10.1016/j.chroma.2011.11.039

 

Reviews and Conference Proceedings

r23

[R23] J.L. Rafferty, J.I. Siepmann, and M.R. Schure, "Molecular simulations of retention in chromatographic systems: Use of biased Monte Carlo techniques to access multiple time and length scales," in "Multiscale Molecular Methods in Applied Chemistry," Topics in Current Chemistry, Vol. 307, Eds. B. Kirchner and J. Vrabec, Springer: Berlin, 2012, pp. 181-200. DOI: 10.1007/128_2011_210