2013

Research Articles

TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica Zeolites

[166] P. Bai, M. Tsapatsis, and J.I. Siepmann, "TraPPE-zeo: Transferable potentials for phase equilibria force field for all-silica zeolites," J. Phys. Chem. C, 117, 24375-24387 (2013). DOI: 10.1021/jp4074224

Influence of simulation protocols on the efficiency of Gibbs ensemble Monte Carlo simulations

[165] A.D. Cortes-Morales, I.G. Econonmou, C.J. Peters, and J.I. Siepmann, "Influence of simulation protocols on the efficiency of Gibbs ensemble Monte Carlo simulations," Molec. Simul., 39, 1135-1142 (2013). DOI: 10.1080/08927022.2013.828209

Modeling helical proteins using residual dipolar couplings, sparse long-range distance constraints and a simple residue-based force field

[164] B.L. Eggimann, V.V. Vostrikov, G. Veglia, and J.I. Siepmann, "Modeling helical proteins using residual dipolar couplings, sparse long-range distance constraints and a simple residue-based force field," Theor. Chem. Acc., 132, art. no. 1388/16 pages (2013). DOI: 10.1007/s00214-013-1388-y

Adsorption of glucose into zeolite beta from aqueous solution

[163] P. Bai, J.I. Siepmann, and M.W. Deem, "Adsorption of glucose into zeolite beta from aqueous solution," AIChE J., 59, 3523-3529 (2013). DOI: 10.1002/aic.14104

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

[162] M.J. McGrath, I-F.W. Kuo, B.F. Ngouana, J.N. Ghogomu, C.J. Mundy, A.V. Marenich, C.J. Cramer, D.G. Truhlar, and J.I. Siepmann, "Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models," Phys. Chem. Chem. Phys., 15, 13578-13585 (2013). DOI: 10.1039/C3CP51762D

Molecular insights for the optimization of solvent-based selective extraction of ethanol from fermentation broths

[161] S.J. Keasler, J.L. Lewin, N.E. Schultz, R.B. Ross, N.M. Gryska, M. Nakamura, and J.I. Siepmann, "Molecular insights for the optimization of solvent-based selective extraction of ethanol from fermentation broths," AIChE J., 59, 3065-3070 (2013). DOI: 10.1002/aic.14055

Selective adsorption from dilute solutions: Gibbs ensemble Monte Carlo simulations

[160] P. Bai and J.I. Siepmann, "Selective adsorption from dilute solutions: Gibbs ensemble Monte Carlo simulations," Fluid Phase Equil., 351, 1-6 (2013). DOI: 10.1016/j.fluid.2012.08.014

Energetics of Atmospherically Implicated Clusters Made of Sulfuric Acid, Ammonia, and Dimethyl Amine

[159] H.R. Leverentz, J.I. Siepmann, D.G. Truhlar, V. Loukonen, and H. Vehkamaki, "Energetics of atmospherically implicated clusters made of sulfuric acid, ammonia, and dimethyl amine," J. Phys. Chem. A, 117, 3819-3825 (2013). DOI: 10.1021/jp402346u

Transferable Potentials for Phase Equilibria. 10. Explicit-Hydrogen Description of Substituted Benzenes and Polycyclic Aromatic Compounds

[158] N. Rai and J.I. Siepmann, "Transferable potentials for phase equilibria. 10. Explicit-hydrogen description of substituted benzenes and polycyclic aromatic compounds," J. Phys. Chem. B, 117, 273-288 (2013). DOI: 10.1021/jp307328x

Efficient methods for including quantum effects in Monte Carlo calculations of large systems: Extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions

[157] S.L. Mielke, M. Dinpajooh, J.I. Siepmann, and D.G. Truhlar, "Efficient methods for including quantum effects in Monte Carlo calculations on large systems: Extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions," J. Chem. Phys., 138, art. no. 014110/15 pages (2013). DOI: 10.1063/1.4772667

 

Reviews and Conference Proceedings

How Reversed-Phase Liquid Chromatography Works

[R25] M.R. Schure, J.L. Rafferty, L. Zhang, and J.I. Siepmann, "How reversed-phase liquid chromatography works," LC GC North America, 31, 630-637 (2013).

Molecular simulation studies of reversed-phase liquid chromatography

[R24] R.K. Lindsey, J.L. Rafferty, B.L. Eggimann, J.I. Siepmann, and M.R. Schure, "Molecular simulation studies of reversed-phase liquid chromatography," J. Chromatogr. A, 1287, 60-82 (2013). DOI: 10.1016/j.chroma.2013.02.040