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Contains the keyword simulation

Brorsen KR, Minezawa N, Xu F, Windus TL, Gordon MS. Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient. J Chem Theory Comput. 2012;8:5008-12. Abstract
Warshavsky VB, Song XY. Perturbation theory of solid-liquid interfacial free energies of bcc metals. Phys Rev E. 2012;86:031602. Abstract
Cai M, Ye Z, Xiao T, Liu R, Chen Y, Mayer RW, et al. Extremely Efficient Indium-Tin-Oxide-Free Green Phosphorescent Organic Light-Emitting Diodes. Adv Mater. 2012;24:4337-42. Abstract
Markutsya S, Kholod YA, Devarajan A, Windus TL, Gordon MS, Lamm MH. A coarse-grained model for beta-D-glucose based on force matching. Theor Chem Acc. 2012;131:1162. Abstract
Fang XW, Wang CZ, Hao SG, Kramer MJ, Yao YX, Mendelev MI, et al. Spatially Resolved Distribution Function and the Medium-Range Order in Metallic Liquid and Glass. Sci Rep. 2011;1:194. Abstract
Gordon PA, Neeraj T, Mendelev MI. Screw dislocation mobility in BCC Metals: a refined potential description for alpha-Fe. Philos Mag. 2011;91:3931-45. Abstract
Khodjasteh K, Dobrovitski VV, Viola L. Pointer states via engineered dissipation. Phys Rev A. 2011;84:022336. Abstract
Anderson JA, Sknepnek R, Travesset A. Design of polymer nanocomposites in solution by polymer functionalization. Physical Review E. 2010;82:021803. Abstract
Mendelev MI, Bokstein BS. Molecular dynamics study of self-diffusion in Zr. Philosophical Magazine. 2010;90:637-54. Abstract
Wu SQ, Wang CZ, Hao SG, Zhu ZZ, Ho KM. Energetics of local clusters in Cu64.5Zr35.5 metallic liquid and glass. Applied Physics Letters. 2010;97:021901. Abstract