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Ahmed E. Ismail, Ph.D. - Publications

Affiliations: 
2000-2005 Chemical Engineering Massachusetts Institute of Technology, Cambridge, MA, United States 
 2010- Rheinisch-Westfaelische Technische Hochschule, Aachen, NRW, Germany 
Website:
http://www.mst.rwth-aachen.de/ismail/profismail.htm
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27 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Crawford B, Ismail AE. Erratum: Thermodynamic and Transport Properties of Tetrabutylphosphonium Hydroxide and Tetrabutylphosphonium Chloride-Water Mixtures via Molecular Dynamics Simulation. Polymers. 12. PMID 32325982 DOI: 10.3390/Polym12040957  0.325
2020 Crawford B, Ismail AE. Insight into Cellulose Dissolution with the Tetrabutylphosphonium Chloride-Water Mixture using Molecular Dynamics Simulations. Polymers. 12. PMID 32182932 DOI: 10.3390/Polym12030627  0.304
2018 Fabregat-Traver D, Ismail AE, Bientinesi P. Accelerating molecular dynamics codes by performance and accuracy modeling Journal of Computational Science. 27: 77-90. DOI: 10.1016/J.Jocs.2018.05.004  0.307
2018 Chen P, Ogawa Y, Nishiyama Y, Ismail AE, Mazeau K. Iα to Iβ mechano-conversion and amorphization in native cellulose simulated by crystal bending Cellulose. 25: 4345-4355. DOI: 10.1007/S10570-018-1860-X  0.338
2017 Rinderspacher BC, Bardhan JP, Ismail AE. Theory of wavelet-based coarse-graining hierarchies for molecular dynamics. Physical Review. E. 96: 013301. PMID 29347065 DOI: 10.1103/Physreve.96.013301  0.369
2016 Isele-Holder RE, Ismail AE. Requirements for the Formation and Shape of Microscopic Precursors in Droplet Spreading. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 27079851 DOI: 10.1021/Acs.Langmuir.6B00807  0.318
2015 Döntgen M, Przybylski-Freund MD, Kröger LC, Kopp WA, Ismail AE, Leonhard K. Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. 11: 2517-2524. PMID 26575551 DOI: 10.1021/Acs.Jctc.5B00201  0.307
2015 Isele-Holder RE, Berkels B, Ismail AE. Smoothing of contact lines in spreading droplets by trisiloxane surfactants and its relevance for superspreading. Soft Matter. 11: 4527-39. PMID 25955355 DOI: 10.1039/C4Sm02298J  0.323
2015 Rinderspacher BC, Bardhan JP, Ismail AE. Diffusion wavelet decomposition for coarse-graining of polymer chains Materials Research Society Symposium Proceedings. 1753: 24-30. DOI: 10.1557/Opl.2015.106  0.331
2014 Isele-Holder RE, Ismail AE. Atomistic potentials for trisiloxane, alkyl ethoxylate, and perfluoroalkane-based surfactants with TIP4P/2005 and application to simulations at the air-water interface. The Journal of Physical Chemistry. B. 118: 9284-97. PMID 25003511 DOI: 10.1021/Jp502975P  0.358
2014 Tameling D, Springer P, Bientinesi P, Ismail AE. Multilevel summation for dispersion: a linear-time algorithm for r(-6) potentials. The Journal of Chemical Physics. 140: 024105. PMID 24437863 DOI: 10.1063/1.4857735  0.31
2014 Schmidt MG, Sauer RA, Ismail AE. Multiscale treatment of mechanical contact problems involving thin polymeric layers Modelling and Simulation in Materials Science and Engineering. 22. DOI: 10.1088/0965-0393/22/4/045012  0.375
2013 Isele-Holder RE, Mitchell W, Hammond JR, Kohlmeyer A, Ismail AE. Reconsidering Dispersion Potentials: Reduced Cutoffs in Mesh-Based Ewald Solvers Can Be Faster Than Truncation. Journal of Chemical Theory and Computation. 9: 5412-20. PMID 26592279 DOI: 10.1021/Ct4004614  0.341
2012 Isele-Holder RE, Mitchell W, Ismail AE. Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions. The Journal of Chemical Physics. 137: 174107. PMID 23145717 DOI: 10.1063/1.4764089  0.322
2012 Isele-Holder RE, Rabideau BD, Ismail AE. Definition and computation of intermolecular contact in liquids using additively weighted Voronoi tessellation. The Journal of Physical Chemistry. A. 116: 4657-66. PMID 22480253 DOI: 10.1021/Jp3021886  0.326
2010 Ismail AE, Greathouse JA, Crozier PS, Foiles SM. Electron-ion coupling effects on simulations of radiation damage in pyrochlore waste forms. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 22: 225405. PMID 21393744 DOI: 10.1088/0953-8984/22/22/225405  0.309
2009 Ismail AE, Grest GS, Heine DR, Stevens MJ, Tsige M. Interfacial structure and dynamics of siloxane systems: pdms-vapor and pdms-water Macromolecules. 42: 3186-3194. DOI: 10.1021/Ma802805Y  0.345
2007 in't Veld PJ, Ismail AE, Grest GS. Application of Ewald summations to long-range dispersion forces. The Journal of Chemical Physics. 127: 144711. PMID 17935427 DOI: 10.1063/1.2770730  0.3
2007 Ismail AE, Grest GS, Stevens MJ. Structure and dynamics of water near the interface with oligo(ethylene oxide) self-assembled monolayers. Langmuir : the Acs Journal of Surfaces and Colloids. 23: 8508-14. PMID 17622160 DOI: 10.1021/La700829R  0.303
2005 Ismail AE, Stephanopoulos G, Rutledge GC. Topological coarse graining of polymer chains using wavelet-accelerated Monte Carlo. II. Self-avoiding chains. The Journal of Chemical Physics. 122: 234902. PMID 16008482 DOI: 10.1063/1.1924481  0.553
2005 Ismail AE, Rutledge GC, Stephanopoulos G. Topological coarse graining of polymer chains using wavelet-accelerated Monte Carlo. I. Freely jointed chains. The Journal of Chemical Physics. 122: 234901. PMID 16008481 DOI: 10.1063/1.1924480  0.556
2005 Ismail AE, Rutledge GC, Stephanopoulos G. Using wavelet transforms for multiresolution materials modeling Computers and Chemical Engineering. 29: 689-700. DOI: 10.1016/J.Compchemeng.2004.09.015  0.554
2005 Ismail AE, Stephanopoulos G, Rutledge GC. Wavelet-accelerated Monte Carlo sampling of polymer chains Journal of Polymer Science, Part B: Polymer Physics. 43: 897-910. DOI: 10.1002/Polb.20382  0.567
2004 Ismail AE, Rutledge GC, Stephanopoulos G. A new wavelet-based paradigm for hierarchical coarse-graining applied to materials modeling Proceedings of the American Control Conference. 1: 920-925. DOI: 10.1109/ACC.2004.182367  0.437
2004 Ismail AE, Stephanopoulos G, Rutledge GC. Characteristics of parameter reduction in multiscale simulations of polymer chainsx Aiche Annual Meeting, Conference Proceedings. 6259-6260.  0.471
2003 Ismail AE, Stephanopoulos G, Rutledge GC. Multiresolution analysis in statistical mechanics. II. The wavelet transform as a basis for Monte Carlo simulations in lattices Journal of Chemical Physics. 118: 4424-4431. DOI: 10.1063/1.1543582  0.539
2003 Ismail AE, Rutledge GC, Stephanopoulos G. Multiresolution analysis in statistical mechanics. I. Using wavelets to calculate thermodynamic properties Journal of Chemical Physics. 118: 4414-4423. DOI: 10.1063/1.1543581  0.501
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