| Industrial applications of enzymes: Recent advances, techniques, and outlooks J Chapman, A Ismail, C Dinu Catalysts 8 (6), 238, 2018 | 528 | 2018 |
| Capillary waves at the liquid-vapor interface and the surface tension of water AE Ismail, GS Grest, MJ Stevens The Journal of chemical physics 125 (1), 014702, 2006 | 224 | 2006 |
| Capillary waves at the liquid-vapor interface and the surface tension of water models AE Ismail, GS Grest, MJ Stevens arXiv preprint cond-mat/0605104, 0 | 224* | |
| Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations M Döntgen, MD Przybylski-Freund, LC Kröger, WA Kopp, AE Ismail, ... Journal of chemical theory and computation 11 (6), 2517-2524, 2015 | 141 | 2015 |
| Application of Ewald summations to long-range dispersion forces PJ in 't Veld, AE Ismail, GS Grest The Journal of chemical physics 127 (14), 144711, 2007 | 129 | 2007 |
| Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions RE Isele-Holder, W Mitchell, AE Ismail The Journal of chemical physics 137 (17), 174107, 2012 | 128 | 2012 |
| Effects of Water Concentration on the Structural and Diffusion Properties of Imidazolium-Based Ionic Liquid–Water Mixtures AA Niazi, BD Rabideau, AE Ismail The Journal of Physical Chemistry B 117 (5), 1378-1388, 2013 | 121 | 2013 |
| Observed Mechanism for the Breakup of Small Bundles of Cellulose Iα and Iβ in Ionic Liquids from Molecular Dynamics Simulations BD Rabideau, A Agarwal, AE Ismail The Journal of Physical Chemistry B 117 (13), 3469-3479, 2013 | 114 | 2013 |
| The Role of the Cation in the Solvation of Cellulose by Imidazolium-Based Ionic Liquids BD Rabideau, A Agarwal, AE Ismail The Journal of Physical Chemistry B 118 (6), 1621-1629, 2014 | 102 | 2014 |
| Mechanisms of hydrogen bond formation between ionic liquids and cellulose and the influence of water content BD Rabideau, AE Ismail Physical Chemistry Chemical Physics 17 (8), 5767-5775, 2015 | 94 | 2015 |
| Interfacial Structure and Dynamics of Siloxane Systems: PDMS− Vapor and PDMS− Water AE Ismail, GS Grest, DR Heine, MJ Stevens, M Tsige Macromolecules 42 (8), 3186-3194, 2009 | 86 | 2009 |
| Multiresolution analysis in statistical mechanics. I. Using wavelets to calculate thermodynamic properties AE Ismail, GC Rutledge, G Stephanopoulos The Journal of chemical physics 118 (10), 4414-4423, 2003 | 73 | 2003 |
| Forces between functionalized silica nanoparticles in solution JMD Lane, AE Ismail, M Chandross, CD Lorenz, GS Grest Physical Review E 79 (5), 050501, 2009 | 70 | 2009 |
| Multiresolution analysis in statistical mechanics. II. The wavelet transform as a basis for Monte Carlo simulations on lattices AE Ismail, G Stephanopoulos, GC Rutledge The Journal of chemical physics 118 (10), 4424-4431, 2003 | 59 | 2003 |
| On the Applicability of Force Fields to Study the Aggregation of Amyloidogenic Peptides Using Molecular Dynamics Simulations M Carballo-Pacheco, AE Ismail, B Strodel Journal of chemical theory and computation, 2018 | 58 | 2018 |
| Reconsidering Dispersion Potentials: Reduced Cutoffs in Mesh-Based Ewald Solvers Can Be Faster Than Truncation RE Isele-Holder, W Mitchell, JR Hammond, A Kohlmeyer, AE Ismail Journal of Chemical Theory and Computation 9 (12), 5412-5420, 2013 | 58 | 2013 |
| Surface tension of normal and branched alkanes AE Ismail, M Tsige, PJ in't Veld, GS Grest Molecular Physics 105 (23-24), 3155-3163, 2007 | 54 | 2007 |
| Structure and dynamics of water near the interface with oligo (ethylene oxide) self-assembled monolayers AE Ismail, GS Grest, MJ Stevens Langmuir 23 (16), 8508-8514, 2007 | 45 | 2007 |
| The vectorization of the tersoff multi-body potential: an exercise in performance portability M Höhnerbach, AE Ismail, P Bientinesi Proceedings of the International Conference for High Performance Computing …, 2016 | 39 | 2016 |
| Fully Atomistic Simulations of the Response of Silica Nanoparticle Coatings to Alkane Solvents BL Peters, JMD Lane, AE Ismail, GS Grest Langmuir 28 (50), 17443-17449, 2012 | 38 | 2012 |
Gary S. GrestSandia National LaboratoriesVerified email at sandia.gov
