Publications

(41) X. Sun, C.D. Wick, B. McGrail, P. Thallapally, and L.X. Dang, Molecular mechanism of hydrocarbons binding to the metal-organic framework, Chem. Phys. Lett., under review.

(40) X. Sun, C.D. Wick, B. McGrail, P. Thallapally, and L.X. Dang, Computational study of hydrocarbon adsorption in metal-organic framework Ni2(dhtp), J. Phys. Chem., under review.

(39) O.T. Cummings and C.D. Wick, Computational study of cation influence on anion propensity for the air-water interface, Chem. Phys. Lett., pulished online.

(38) X. Sun, C.D. Wick, and L.X. Dang, Computational study of ion distributions at the air/liquid methanol interface, J. Phys. Chem. published online.

(37) C.D. Wick, T.-M. Chang, and L.X. Dang, Molecular mechanism of CO2 and SO2 molecules binding to the air/liquid interface of 1-butyl-3-methylimidazolium tetrafluoroborate: A molecular dynamics study with polarizable potential models, J. Phys. Chem., published online, Cover article.

(36) C.D. Wick, B. Chen, and K.T. Valsaraj, Computational investigation of the influence of surfactants on the air-water interfacial behavior of polycyclic aromatic hydrocarbons, J. Phys. Chem. C, 114, 14520-14527 (2010), Cover article.

(35) C.D. Wick and L.X. Dang, The behavior of NaOH at the air-water interface, a computational study. J. Chem. Phys., 133, 084503 (2010).

(34) H. Wu and C.D. Wick, Computational Investigation on the Role of Plasticizers on Ion Conductivity in Poly(ethylene oxide) LiTFSI Electrolytes, Macromolecules, 43, 3502-3510 (2010).

(33) C.D. Wick, and L.X. Dang, Computational Investigation of the Influence of Organic-Aqueous Interfaces on NaCl Dissociation Dynamics, J. Chem. Phys., 132, 044702 (2010).

(32) X. Sun, C.D. Wick, and L.X. Dang, Computational Studies of Aqueous Interfaces of SrCl2 Salt Solutions, J. Phys. Chem. B, 113, 13993-13997 (2009).

(31) C.D. Wick, Electrostatic dampening dampens the anion propensity for the air-water interface, J. Chem. Phys. 131, 084715 (2009).

(30) C.D. Wick and L.X. Dang, Investigating hydroxide anion interfacial activity by classical and multi-state empirical valence bond molecular dynamics simulations, J. Phys. Chem. A, 113, 6356-6364 (2009), Cover article.

(29) C.D. Wick, NaCl dissociation dynamics at the air-water interface, J. Phys. Chem. C, 113, 2497-2502 (2008).

(28) C.D. Wick and S.S. Xantheas, Computational investigation of interfacial and bulk chloride and iodide first solvation shell aqueous structure, J. Phys. Chem. B, 113, 4141-4146 (2008), Cover article.

(27) C.D. Wick and L.X. Dang, 'Recent advances in understanding the transfer of polarizable ions across aqueous interfaces' Chem. Phys. Lett., in press, Invited Review, Cover article.

(26) C.D. Wick and L.X. Dang, 'Molecular dynamics study of ion transfer and distribution at the interface of water and 1,2-dichloroethane,' J. Phys. Chem. C, 112, 647-649 (2008), Cover article.

(25) C.D. Wick, I.F.W. Kuo, C.J. Mundy, and L.X. Dang, 'The effect of polarizability for the understanding of the molecular structure of aqueous interfaces,' J. Chem. Theo. Comput. 3, 2002-2010 (2007), Invited Review.

(24) C.D. Wick and L.X. Dang, 'Hydroxyl radical transfer between interface and bulk from transition path sampling,' Chem. Phys. Lett., 444, 66-70 (2007).

(23) C.D. Wick and L.X. Dang 'Molecule mechanism of transporting a polarizable iodide anion across the water-CCl4 liquid/liquid interface,' J. Chem. Phys, 126, 134702 (1-4) (2007).

(22) C.D. Wick, L.X. Dang, and P. Jungwirth, 'Simulated Surface Potentials at the Vapor-Water Interface for the KCl Aqueous Electrolyte Solution,' J. Chem. Phys, 125, 024706 (1-4) (2006).

(21) C.D. Wick and L.X. Dang, 'Computational observation of enhanced solvation of the hydroxyl radical with increased NaCl concentration,' J. Phys. Chem. B, 110, 8917-8920 (2006), Cover article

(20) C.D. Wick, J.I. Siepmann, A.R. Sheth, and D.J.V. Grant, 'Monte Carlo calculations for the solid-state properties of warfarin sodium 2-propanol solvate,' Cryst. Growth Design, 6, 1318-1323 (2006).

(19) C.D. and L.X. Dang, 'The distribution, structure, and dynamics of cesium and iodide ions at the H2O-vapor and H2O-CCl4 interfaces,' J. Phys. Chem. B, 110, 6824-6831 (2006).

(18) C.D. Wick and G.K. Schenter, 'Critical comparison of classical and quantum mechanical treatments of the phase equilibria of water,' J. Chem. Phys., 124, 114505-(1-6) (2006).

(17) C.D. Wick, J.M. Stubbs, L. Zhang, N. Rai, and J.I. Siepmann, 'Transferable potentials for phase equilibria. 7. United-atom description for amines, amides, nitriles, pyridine, and pyridine,' J. Phys, Chem. B, 109, 18974-18982 (2005).

(16) C.D. Wick and L.X. Dang, 'Investigating pressure effects on structural and dynamical properties of liquid methanol with many-body interactions,' J. Chem. Phys., 123, 184503-(1-7) (2005).

(15) C.D. Wick, J.I. Siepmann, and D.N. Theodorou, 'Microscopic origins for the favorable solvation of carbonate ether copolymers in carbon dioxide,' J. Am. Chem. Soc., 127, 12338-12342 (2005).

(14) C.D. Wick and L.X. Dang, 'Diffusion at the liquid-vapor interface of an aqueous ionic solution utilizing a dual simulation technique,' J. Phys. Chem. B, 109, 15574-15579 (2005).

(13) L. Sun, C.D. Wick, J.I. Siepmann, and M.R. Schure, 'Temperature dependence of hydrogen bonding: An investigation of the retention of primary and secondary alcohols in gas-liquid chromatography,' J. Phys. Chem. B, 109, 15118-15125 (2005).

(12) J.-S. Lee, C.D. Wick, J.M. Stubbs, and J.I. Siepmann, 'Simulating the vapour-liquid equilibria of large cyclic alkanes,' Mol. Phys., 103, 99-104 (2005).

(11) C.D. Wick and D.N. Theodorou, 'Connectivity-altering Monte Carlo simulations of the end group effects on volumetric properties for poly(ethylene oxide),' Macromolecules, 37, 7026-7033 (2004).

(10) C. D. Wick, J.I. Siepmann, and M.R. Schure, 'Simulation studies on the effects of mobile phase modification in liquid chromatography,' Anal. Chem. 76, 2886-2892 (2004).

(9) C.D. Wick, J.I. Siepmann, and M.R. Schure, 'Temperature dependence of transfer properties: Importance of heat capacity effects.' J. Phys. Chem. B, 107, 10623-10627 (2003).

(8) C.D. Wick, J.I. Siepmann, and M.R. Schure, 'Molecular simulation of concurrent gas-liquid interfacial adsorption and partitioning in gas-liquid chromatography,' Anal. Chem., 74, 3518-3524 (2002).

(7) C.D. Wick, J.I. Siepmann, and M.R. Schure, 'Temperature effects on the retention of n-alkanes and arenes in helium-squalane gas-liquid chromatography: experiment and simulation,' J. Chromatogr. A, 954. 181-190 (2002).

(6) C.D. Wick, J.I. Siepmann, and M.R. Schure, 'Influence of analyte overloading on retention in gas-liquid chromatography: A molecular simulation view,' Anal. Chem., 74, 37-44 (2002).

(5) C.D. Wick, J.I. Siepmann, and M.R. Schure, 'Simulation studies of retention in isotropic and oriented liquid n-octadecane,' J. Phys. Chem. B, 105, 10961-10966 (2001).

(4) C.J. Cramer et al., 'Cooperative molecular modeling exercise—the hypersurface as classroom,' J. Chem. Ed., 78, 1202-1205 (2001).

(3) C.D. Wick, M.G. Martin, J.I. Siepmann, and M.R. Schure, 'Simulating retention in gas-liquid chromatography: Benzene, toluene, and xylene solutes,' Intl. J. Thermophys., 22, 111-122 (2001).

(2) C.D. Wick, M.G. Martin, and J.I. Siepmann, 'Transferable potentials for phase equilibria. 4. United-atom description of linear and branched alkenes and of alkylbenzenes', J. Phys. Chem. B, 104, 8008-8016 (2000).

(1) C.D. Wick and J. I. Siepmann, 'Self-adapting fixed-endpoint configurational-bias Monte Carlo method for the regrowth of interior segments of chain molecules with strong intramolecular interactions', Macromolecules, 33, 7207-7218 (2000).