PEER-REVIEWED PUBLICATIONS
  • BD Rabideau, A Agarwal, and AE Ismail. The Role of the Cation in the Solvation of Cellulose by Imidazolium-Based Ionic Liquids. J. Phys. Chem. B, 10.1021/jp4115755 (2014).
  • D Tameling, P Springer, P Bientinesi, and AE Ismail. Multilevel Summation for Dispersion: A Linear-Time Algorithm for r-6 Potentials. J. Chem. Phys., 140, 024105 (2014).
  • RE Isele-Holder, W Mitchell, JR Hammond, A Kohlmeyer, and AE Ismail. Reconsidering dspersion potentials: Reduced cutoffs in mesh-based Ewald solvers can be faster than truncation. J. Chem. Theory Comput., 9, 5412-5420 (2013).
  • BD Rabideau, A Agarwal, and AE Ismail. Observed Mechanism for the Breakup of Small Bundles of Cellulose Iα and Iβ in Ionic Liquids from Molecular Dynamics Simulations. J. Phys. Chem. B. DOI: 10.1021/jp310225t (2013).
  • AA Niazi, BD Rabideau, and AE Ismail. Effects of Water Concentration on the Structural and Diffusion Properties of Imidazolium-Based Ionic Liquid/Water Mixtures. J. Phys. Chem. B. DOI: 10.1021/jp3080496 (2013).
  • RE Isele-Holder, W Mitchell, and AE Ismail. Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions. J. Chem. Phys., 137, 174107 (2012).
  • BL Peters, JMD Lane, AE Ismail, and GS Grest. Fully-atomistic simulations of the response of silica nanoparticle coatings to alkane solvents. Langmuir. 28, 17443 (2012).
  • BD Rabideau and AE Ismail. The Effects of Chloride Binding on the Behavior of Cellulose-Derived Solutes in the Ionic Liquid 1‐Butyl-3-methylimidazolium Chloride. J. Phys. Chem. B. 116, 9732 (2012).
  • RE Isele-Holder, BD Rabideau, and AE Ismail. "Definition and Computation of Intermolecular Contact in Liquids using Additively Weighted Voronoi Tessellation." J. Phys. Chem. A. 116, 4657 (2012).
  • AE Ismail, F Pierce, and GS Grest. Diffusion of small penetrants in polybutadienes. Mol. Phys. 109, 2025 (2011).
  • MB Nemer, Y-L Xiong, AE Ismail, and J-H Jang. Solubility of Fe2(OH)3Cl (Pure-Iron End-Member of Hibbingite) in 0.1–5 m NaCl. Chemical Geology. 280, 26 (2011).
  • AE Ismail, JA Greathouse, PS Crozier, and SM Foiles. The Effect of Electron-Ion Coupling on Simulations of Radiation Damage in a Pyrochlore Wasteform. J. Phys.: Cond. Matter, 22, 225405 (2010).
  • JMD Lane, AE Ismail, ME Chandross, CD Lorenz, and GS Grest. Forces between functionalized silica nanoparticles in solution. Phys. Rev. E, 79, 050501R (2009).
  • AE Ismail, GS Grest, DR Heine, MJ Stevens, and M Tsige. Interfacial structure and dynamics of siloxane systems: PDMS–vapor and PDMS–water. Macromolecules, 42, 3186 (2009).
  • AE Ismail, M Tsige, PJ in ’t Veld and GS Grest. Surface tension of normal and branched alkanes. Mol. Phys., 105, 3155 (2007).
  • PJ in ’t Veld, AE Ismail, and GS Grest. Application of Ewald summations to long-range dispersion forces. J. Chem. Phys., 127, 144711 (2007).
  • AE Ismail, GS Grest, and MJ Stevens. Structure and dynamics of water near the interface with oligo(ethylene oxide) self-assembled monolayers. Langmuir, 23, 8508 (2007).
  • AE Ismail, GS Grest, and MJ Stevens. Capillary waves at the liquid-vapor interface and the surface tension of water. J. Chem. Phys., 125, 014702 (2006).
  • AE Ismail, GC Rutledge, and G Stephanopoulos. Topological coarse-graining of polymer chains using Wavelet-Accelerated Monte Carlo. I. Freely-jointed chains. J. Chem. Phys., 122, 234901 (2005).
  • AE Ismail, G Stephanopoulos, and GC Rutledge. Topological coarse-graining of polymer chains using Wavelet-Accelerated Monte Carlo. II. Self-avoiding chains. J. Chem. Phys., 122, 234902 (2005).
  • AE Ismail, G Stephanopoulos, and GC Rutledge. Wavelet-Accelerated Monte Carlo sampling of polymer chains. J. Polym. Sci. B: Polym. Phys., 43, 897 (2005). (Invited)
  • AE Ismail, GC Rutledge, and G Stephanopoulos. Using wavelet transforms for multiresolution materials modeling. Comp. Chem. Eng., 29, 689 (2005). (Invited)
  • AE Ismail and M Loewenberg. Long-time evolution of a drop size distribution by coalescence in a linear flow. Phys. Rev. E., 69, 046307 (2004).
  • AE Ismail, GC Rutledge, and G Stephanopoulos. Multiresolution analysis in statistical mechanics. I. Using wavelets to calculate thermodynamic properties. J. Chem. Phys., 118, 4414 (2003).
  • AE Ismail, G Stephanopoulos, and GC Rutledge. Multiresolution analysis in statistical mechanics. II. The wavelet transform as a basis for Monte Carlo simulations on lattices. J. Chem. Phys., 118, 4424 (2003).
CONFERENCE PROCEEDINGS
  • Y Xiong, J Nowak, LH Brush, AE Ismail, and JL Long. Establishment of Uncertainty Ranges and Probability Distributions of Actinide Solubilities for Performance Assessment in the Waste Isolation Pilot Plant Materials Research Society Symposium Proceedings, Vol. 1265: Scientific Basis for Nuclear Waste Management XXXIV. San Francisco, CA, 5-9 April 2010. In press.
  • DJ Clayton and AE Ismail. Impact of Proposed Disturbed Rock Zone Conceptual Model Modifications to the 2007 Waste Isolation Pilot Plant Performance Assessment on Long-Term Repository Performance. Proceedings of the 2008 Waste Management Symposium. Phoenix, AZ, 25-28 February 2008.