Publications (* indicates undergraduate co-authors, Google Scholar Profile: https://scholar.google.com/citations?user=u9q6vOQAAAAJ&hl=en)
1. M. E. Paulaitis, H. S. Ashbaugh, and S. Garde “The entropy of hydration of simple hydrophobic solutes,” Biophysical Chemistry, (1994), 51, 349-57. DOI: 10.1016/0301-4622(94)00055-7.
2. H. S. Ashbaugh and M. E. Paulaitis “Entropy of hydrophobic hydration: Extension to hydrophobic chains,” Journal of Physical Chemistry, (1996), 100, 1900-1913. DOI: 10.1021/jp952387b.
3. M. E. Paulaitis, S. Garde, and H. S. Ashbaugh “The hydrophobic effect,” Current Opinion in Colloid and Surface Science, (1996), 1, 376-383. DOI: 10.1016/S1359-0294(96)80137-3.
4. H. S. Ashbaugh and R. H. Wood “Effects of long-range electrostatic potential truncation on the free energy of ionic hydration,” The Journal of Chemical Physics, (1997), 106, 8135-8139. DOI: 10.1063/1.473800.
5. H. S. Ashbaugh, S. Sakane, and R. H. Wood “Reply to comment on ‘Electrostatic potentials and free energies of solvation of polar and charged molecules’,” Journal of Physical Chemistry B, (1998), 102, 3844-3845. DOI: 10.1021/jp9804852.
6. S. Sakane, H. S. Ashbaugh, and R. H. Wood “Continuum corrections to the polarization and thermodynamic properties of Ewald sum simulations for ions and ion-pairs at infinite dilution,” Journal of Physical Chemistry B, (1998), 102, 5673-5682. DOI: 10.1021/jp9808227.
7. H. S. Ashbaugh and M. E. Paulaitis “A molecular/continuum thermodynamic model of hydration,” Journal of Physical Chemistry B, (1998), 102, 5029-5032. DOI: 10.1021/jp9814505.
8. H. S. Ashbaugh, M. E. Paulaitis, and E. W. Kaler “Hydration and conformational equilibria of simple hydrophobic and amphiphilic solutes,” Biophysical Journal, (1998), 75, 755-768. DOI: 10.1016/S0006-3495(98)77565-4.
9. H. S. Ashbaugh, S. Garde, G. Hummer, E. W. Kaler, and M. E. Paulaitis “Conformational equilibria of alkanes in aqueous solution: Relationship to water structure near hydrophobic solutes,” Biophysical Journal, (1999), 77, 645-654. DOI: 10.1016/S0006-3495(99)76920-1.
10. H. S. Ashbaugh “Influence of potential truncation on anisotropic systems,” Molecular Physics, (1999), 97, 433-437. DOI: 10.1080/002689799163811.
11. H. S. Ashbaugh, E. W. Kaler, and M. E. Paulaitis “A ‘universal’ surface area correlation for molecular hydrophobic phenomena,” Journal of the American Chemical Society, (1999), 121, 9243-9244. DOI: 10.1021/ja992119h.
12. H. S. Ashbaugh, L. Piculell, and B. Lindman “Interactions of cationic/nonionic surfactant mixtures with an anionic hydrogel: Absorption equilibrium and thermodynamic modeling,” Langmuir, (2000), 16, 2529-2538. DOI: 10.1021/la9910778.
13. H. S. Ashbaugh “Convergence of molecular and macroscopic continuum descriptions of ion hydration,” Journal of Physical Chemistry B, (2000), 104, 7235-7238. DOI: 10.1021/jp0015067.
14. H. S. Ashbaugh and B. Lindman “Swelling and structural changes of anionic hydrogel-cationic surfactant complexes induced by nonionic surfactant addition,” Macromolecules, (2001), 34, 1522-1525. DOI: 10.1021/ma001545g.
15. S. Garde and H. S. Ashbaugh “Temperature dependence of hydrophobic hydration and entropy convergence in an isotropic model of water,” The Journal of Chemical Physics, (2001), 115, 977-982. DOI: 10.1063/1.1379576.
16. H. S. Ashbaugh and M. E. Paulaitis “Effect of solute size and solute-water attractive interactions on hydration water structure around hydrophobic solutes,” Journal of the American Chemical Society, (2001), 123, 10721-10728. DOI: 10.1021/ja016324k.
17. H. S. Ashbaugh, E. W. Kaler, and M. E. Paulaitis “Conformational equilibria of polar and charged flexible polymer chains in water,” Polymer, (2002), 43, 559-565. DOI: 10.1016/S1089-3156(01)00010-1.
18. H. S. Ashbaugh, T. M. Truskett, and P. G. Debenedetti “A simple molecular thermodynamic theory of hydrophobic hydration,” The Journal of Chemical Physics, (2002), 116, 2907-2921. DOI: 10.1063/1.1436479.
19. H. S. Ashbaugh, K. H. –R. Boon*, and R. K. Prud’homme “Gelation of ‘catanionic’ vesicles by hydrophobically modified polyelectrolytes,” Colloid and Polymer Science, (2002), 280, 783-788. DOI: 10.1007/s00396-002-0702-3.
20. H. S. Ashbaugh, L. J. Fetters, D. H. Adamson, and R. K. Prud’homme “Flow improvement of waxy oils mediated by self-aggregating partially crystallizable diblock copolymers,” Journal of Rheology, (2002), 46, 763-776. DOI: 10.1122/1.1485280.
21. H. S. Ashbaugh, A. Radelescu, R. K. Prud’homme, D. Schwaan, D. Richter, and L. J. Fetters “Interaction of paraffin wax gels with random crystalline/amorphous hydrocarbon copolymers,” Macromolecules, (2002), 35, 7044-7053. DOI: 10.1021/ma0204047.
22. D. Asthagiri, L. R. Pratt, and H. S. Ashbaugh “Absolute hydration free energies of ions, ion-water clusters, and quasi-chemical theory,” The Journal of Chemical Physics, (2003), 119, 2702-2708. DOI: 10.1063/1.1587122.
23. L. R. Pratt and H. S. Ashbaugh “Self-consistent molecular field theory for packing in classical liquids,” Physical Review E, (2003), 68, 021505-1-6. DOI: 10.1103/PhysRevE.68.021505.
24. H. S. Ashbaugh and B. A. Pethica “Alkane adsorption at the water-vapor interface,” Langmuir, (2003), 19, 7646-7651. DOI: 10.1021/la034559z.
25. H. S. Ashbaugh, D. Asthagiri, L. R. Pratt, and S. B. Rempe “Molecular scale analysis of hydrophobic hydration of krypton in liquid water,” Biophysical Chemistry, (2003), 105, 323-338. DOI: 10.1016/S0301-4622(03)00084-X.
26. H. S. Ashbaugh, T. M. Truskett, and P. G. Debenedetti “Response to “Comment on ‘A simple molecular thermodynamic theory of hydrophobic hydration’ by H.S. Ashbaugh, T. M. Truskett, P. G. Debenedetti, J. Chem. Phys., 116, 2907 (2002),” The Journal of Chemical Physics, (2003) 119, 10450-10451. DOI: 10.1063/1.1619938..
27. H. S. Ashbaugh, X. Guo, D. Schwahn, R. K. Prud’homme, D. Richter, and L. J. Fetters “Interaction of paraffin wax gels with ethylene/vinyl acetate copolymers,” Energy and Fuels, (2005), 19, 138-144. DOI: 10.1021/ef049910i.
28. H. S. Ashbaugh, H. Patel, S. K. Kumar, and S. Garde, “Mesoscale modeling of polymer melt structure: Self-consistent mapping of molecular correlations to coarse-grained potentials,” The Journal of Chemical Physics, (2005), 122, 104908. DOI: 10.1063/1.1861455.
29. H. S. Ashbaugh, L. R. Pratt, M. E. Paulaitis, J. Clohecy, and T. L. Beck, “Deblurred observation of the molecular structure of an oil-water interface,” Journal of the American Chemical Society, (2005), 127, 2808-2809. DOI: 10.1021/ja042600u.
30. S. Chatterjee, H. S. Ashbaugh, and P. G. Debenedetti “Effects of nonpolar solutes on the thermodynamics response functions of aqueous mixtures,” The Journal of Chemical Physics, (2005), 123, 164503. DOI: 10.1063/1.2075127.
31. H. Peng, J. Tang, J. Pang, D. Chen, L. Yang, H. S. Ashbaugh, C. J. Brinker, Z. Yang, and Y. Lu “Polydiacetylene/silica nanocomposites with tunable mesostructure and thermochromatism from diacetylenic assembling molecules,” Journal of the American Chemical Society, (2005), 127, 12782-12783. DOI: 10.1021/ja053966p.
32. H. S. Ashbaugh and L. R. Pratt “Scaled particle theory and the length-scales of hydrophobicity,” Reviews of Modern Physics, (2006), 78, 159-178. DOI: 10.1103/RevModPhys.78.159.
33. J. Pang, L. Yang, D. A. Loy, H. Peng, H. S. Ashbaugh, J. Mague, C. J. Brinker, and Y. Lu “Mesoscopically ordered organosilica and carbon-silica hybrids with uniform morphology by surfactant-assisted self-assembly of organo bis-silanetriols,” Chemical Communications, (2006), 1545-1547. DOI: 10.1039/B516985B
34. H. Peng, J. Tang, L. Yang, J. Pang, H. S. Ashbaugh, C. J. Brinker, Z. Yang, and Y. Lu “Responsive periodic mesoporous polydiacetylene/silica nanocomposites,” Journal of the American Chemical Society, (2006), 128, 5304-5305. DOI: 10.1021/ja0575732.
35. H. S. Ashbaugh and M. E. Paulaitis “Monomer hydrophobicity as a mechanism for the LCST behavior of poly(ethylene oxide) in water,” Industrial and Engineering Chemistry Research, (2006), 45, 5531-5537. DOI: 10.1021/ie051131h.
36. V. T. John, H. S. Ashbaugh, B. Mitchell, and J. Prindle “From survival to renewal – Katrina and its aftermath at Tulane’s Chemical and Biomolecular Engineering Department,” Chemical and Engineering Education, Spring 2006, 40, 80-87 and 98.
37. A. Paliwal, D. Asthagiri, H. S. Ashbaugh, L. R. Pratt, and M. E. Paulaitis “An analysis of molecular packing and chemical association in liquid water using quasi-chemical theory,” The Journal of Chemical Physics, (2006), 124, 224502. DOI: 10.1063/1.2202350.
38. J. Pang, L. Yang, B. F. McCaughey, H. Peng, H. S. Ashbaugh, C. J. Brinker, and Y. Lu “Thermochromatism and structural evolution of metastable polydiacetylenic crystals,” Journal of Physical Chemistry B, (2006), 110, 7221-7225. DOI: 10.1021/jp060309q.
39. D. Asthagiri, H. S. Ashbaugh, A. Piryatinski, M. E. Paulaitis, and L. R. Pratt, “‘Non van der Waals’ treatment of the hydrophobic solubilities of CF4 and C(CH3)4,” Journal of the American Chemical Society, (2007), 129, 10133-10140. DOI:10.1021/ja071037n.
40. H. S. Ashbaugh and L. R. Pratt, “Contrasting non-aqueous against aqueous solvation on the basis of scaled-particle theory,” Journal of Physical Chemistry B, (2007), 111, 9330-9336. DOI: 10.1021/jp071969d.
41. A. Sangwai and H. S. Ashbaugh, “Aqueous partial molar volumes from simulation and individual group contributions,” Industrial and Engineering Chemistry Research, (2008), 47, 5169 –5174. Feschrift for John O’Connell. DOI:10.1021/ie071444.
42. H. S. Ashbaugh and H. W. Hatch*, “Natively unfolded protein stability as a coil-to-globule transition in charge/hydropathy space,” Journal of the American Chemical Society, 2008, 130, 9536–9542. DOI:10.1021/ja802124e.
43. H. S. Ashbaugh and D. Asthagiri “Single ion hydration free energies from neutral pair properties: A consistent comparison between experiment and theory,” The Journal of Chemical Physics, (2008), 129, 204501. DOI: 10.1063/1.3013865.
44. A. Jain and H. S. Ashbaugh “Digging a hole: Scaled-particle theory and cavity fluctuations in organic solvents,” The Journal of Chemical Physics, (2008), 129, 174505. DOI: 10.1063/1.3003577.
45. H. S. Ashbaugh “Blowing bubbles in Lennard-Jonesium along the saturation curve,” The Journal of Chemical Physics, (2009), 130, 204517. DOI: 10.1063/1.3143716.
46. H. S. Ashbaugh “Entropy crossover from molecular to macroscopic cavity hydration,” Chemical Physics Letters, (2009), 477, 109-111. DOI: 10.1016/j.cplett.2009.06.081.
47. H. S. Ashbaugh, “Tuning the globular assembly of hydrophobic/hydrophilic heteropolymer sequences,” Journal of Physical Chemistry B - letter, (2009), 113, 14043-14046. DOI: 10.1021/jp907398r
48. H. S. Ashbaugh, N. J. Collett*, H. W. Hatch*, and J. A. Staton* “Assessing the thermodynamic signatures of hydrophobic hydration for several common water models,” The Journal of Chemical Physics, (2010), 132, 124504. DOI: 10.1063/1.3366718.
49. H. S. Ashbaugh “Ehrenfest’s lottery – Time and entropy maximization,” Chemical Engineering Education, (2010), 44, 229-235.
50. H. S. Ashbaugh and T. M. Truskett “Putting the squeeze on cavities in liquids: Quantifying pressure effects on solvation using simulations and scaled-particle theory,” The Journal of Chemical Physics, 2011, 134, 014507. Selected to appear in the Virtual Journal of Biological Physics Research, (2011), 21. DOI: 10.1063/1.3510522.
51. J. E. St. Dennis, Q. Meng, N. S. Pesika, G. L. McPherson, H. S. Ashbaugh, V. T. John, M. B. Dowling, S. R. Raghavan “Carbon microspheres as network nodes in novel biocompatible gel,” Soft Matter, (2011), 7, 4170-4173. DOI: 10.1039/c0sm01430c.
52. A. Jain and H. S. Ashbaugh “Helix stabilization of poly(ethylene glycol)-peptide conjugates,” Biomacromolecules, (2011), 12, 2729-2734. DOI: 10.1021/bm2005017.
53. H. S. Ashbaugh, L. Liu, and L. N. Surampudi “Optimization of linear and branched alkane interactions with water to simulate hydrophobic hydration,” The Journal of Chemical Physics, (2011), 135, 054510. DOI: 10.1063/1.3623267.
54. M. H. Priya, H. S. Ashbaugh, and M. E. Paulaitis “Co-solvent preferential molecular interaction in aqueous solutions,” Journal of Physical Chemistry B, (2011), 115, 13633-13642. DOI: 10.1021/jp2083067.
55. P. P. Wanjari, A. V. Sangwai, and H. S. Ashbaugh “Confinement induced conformational changes in n-alkanes sequestered within a carbon nanotube,” Physical Chemistry Chemical Physics, (2012), 14, 2702-2709. DOI: 10.1039/c2cp22940d.
56. J. M. Franklin*, L. N. Surampudi, H. S. Ashbaugh, and D. C. Pozzo, “Numerical validation of IFT in the analysis of protein-surfactant complexes with SAXS and SANS,” Langmuir, 2012, 28, 12593-12600. DOI: 10.1021/la3028379.
57. H. S. Ashbaugh, “Solvent cavitation under solvophobic confinement,” The Journal of Chemical Physics, (2013), 139, 064702. DOI: 10.1063/1.4817661..
58. B. Meng and H. S. Ashbaugh, “Pressure reentrant assembly: Direct simulation of volumes of micellization,” Langmuir, (2013), 29, 14743-14747. DOI: 10.1021/la402798f.
59. M. I. Chaudhari, S. Holleran*, H. S. Ashbaugh, and L. R. Pratt, “Direct numerical test of the statistical mechanical theory of hydrophobic interactions,” Proceedings of the National Academy of Science of the United States of America, (2013), 110, 20557-20562. DOI: 10.1073/pnas.1312458110.
60. P. P. Wanjari, B. C. Gibb, and H. S. Ashbaugh, “Simulation optimization of non-polar guest recognition by deep-cavity cavitands,” The Journal of Chemical Physics, (2013), 139, 234502. DOI: 10.1063/1.4844215.
61. S. M. Williams* and H. S. Ashbaugh, “Nonpolar solute partial molar volume response to attractive interactions with water,” The Journal of Chemical Physics, (2014), 140, 016101. DOI: 10.1063/1.4861671.
62. L. Liu, S. Parameswaran, S. M. Grayson, H. S. Ashbaugh, A. Sharma, and S. W. Rick, “Molecular dynamics simulations of linear and cyclic amphiphilic polymers in aqueous and organic environments,” Journal of Physical Chemistry B, (2014), 118, 6491-6497. DOI: 10.1021/jp412184h.
63. L. N. Surampudi and H. S. Ashbaugh, “Direct evaluation of polypeptide partial molar volumes in water using molecular dynamics simulations,” Journal of Chemical and Engineering Data, (2014), 59, 3130-3135. DOI: 10.1021/je5001999.
64. B. Meng and H. S. Ashbaugh, “Effect of hydrostatic pressure on gas solubilization in micelles,” Langmuir (2015), 31, 3318-3325. DOI: 10.1021/la503646z.
65. H. S. Ashbaugh, “A scaled-particle theory analysis of cylindrical cavities in solution,” Physical Review E, (2015), 91, 042315. DOI: 10.1103/PhysRevE.91.042315.
66. H. S. Ashbaugh, K. Weiss*, S. M. Williams*, B. Meng, and L. N. Surampudi “Temperature and pressure effects on water-mediated methane interactions and osmotic virial coefficients,” Journal of Physical Chemistry B, (2015), 119, 6280-6294. DOI: 10.1021/acs.jpcb.5b02056.
67. A. V. Sangwai, L. P. Verdoni, and H. S. Ashbaugh, “Cooperative hydrophobe aggregation mediated by interfacially active alcohols,” Fluid Phase Equilibria, (2016), 407, 255-261. DOI: 10.1016/j.fluid.2015.05.049.
68. J. W. Barnett, B. C. Gibb, and H. S. Ashbaugh, “Succession of alkane conformational motifs bound within hydrophobic nano-capsule assemblies,” Journal of Physical Chemistry B, (2016), 120, 10394-10402. DOI: 10.1021/acs.jpcb.6b06496.
69. H. S. Ashbaugh, J. W. Barnett, N. da Silva Moura*, and H. Houser*, “Hydrated nonpolar solute volumes: Relationships between size, attractiveness, and molecular structure” Biophysical Chemistry, (2016), 213,1-5. DOI: 10.1016/j.bpc.2016.03.002.
70. H. S. Ashbaugh, N. da Silva Moura*, H. Houser*, Y. Wang, A. Goodson, J. W. Barnett, “Temperature and pressure dependence of the interfacial free energy against a hard surface in contact with water and decane,” Journal of Chemical Physics, (2016) 145, 124710. DOI: 10.1063/1.4963692.
71. A. Sharma, L. Liu, S. Paraeswaran, S. M. Grayson, H. S. Ashbaugh, S. W. Rick, “Design of amphiphilic polymers via molecular dynamics simulation” Journal of Physical Chemistry B, (2016), 120, 10603-10610. DOI: 10.1021/acs.jpcb.6b07791.
72. H. S. Ashbaugh, J. W. Barnett, A. Saltzman, M. Langrehr*, H. Houser*, “Communication: Stiffening of dilute alcohol and alkane mixtures with water,” Journal of Chemical Physics, (2016), 145, 201102. DOI: 10.1063/1.4971205.
73. J. W. Barnett, A. Bhutta*, S. C. Briebier*, N. da Silva Moura*, H. S. Ashbaugh, “Resolving solvophobic interactions inferred from experimental solvation free energies and evaluated from molecular simulations,” Chemical Physics Letters, (2017), 667, 62-67. DOI: 10.1016/j.cplett.2016.11.038.