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Structures and energetics of various types of silicon nanowires have been investigated using both quantum and classical molecular dynamics simulations to determine the most stable forms. The tetrahedral type nanowires have been found to be the most stable and, surprisingly, the polycrystalline forms of nanowires, while having the smallest surface to bulk(More)
OBJECTIVES To describe the characteristics and attitudes toward complementary and alternative medicine (CAM) use among primary care patients with chronic pain disorders and to determine if CAM use is associated with better pain control. DESIGN Cross-sectional survey. SUBJECTS Four hundred sixty-three patients suffering from chronic, nonmalignant pain(More)
Thermal conductivity of thin silicon nanowires (1.4-8.3 nm) including the realistic crystalline structures and surface reconstruction effects is investigated using direct molecular dynamics simulations with Stillinger-Weber potential for Si-Si interactions. Thermal conductivity as a function of decreasing nanowire diameter shows an expected decrease due to(More)
A data driven discovery strategy based on statistical learning principles is used to discover new correlations between electronic structure and catalytic activity of metal surfaces. From the quantitative formulations derived from this informatics based model, a high throughput computational framework for predicting binding energy as a function of surface(More)
This paper predicts the bandgaps of over 200 new chalcopyrite compounds for previously untested chemistries. An ensemble data mining approach involving Ordinary Least Squares (OLS), Sparse Partial Least Squares (SPLS) and Elastic Net/Least Absolute Shrinkage and Selection Operator (Lasso) regression methods coupled to Rough Set (RS) and Principal Component(More)
Magnetic properties of various C60 polymers are calculated using tight-binding molecular-dynamics and ab initio methods. Our results suggest a mechanism involving an interplay between structural defects and sp(3) hybridization to be responsible for the origin of this magnetism. The onset of magnetism is found to occur much more readily for the Rh-C60(More)
Using molecular dynamics simulations with Tersoff reactive many-body potential for Si-Si, Si-C, and C-C interactions, we have calculated the thermal conductance at the interfaces between carbon nanotube (CNT) and silicon at different applied pressures. The interfaces are formed by axially compressing and indenting capped or uncapped CNTs against 2 x 1(More)
Here, we show that GaN nanowires (diameter <30 nm) can be used as strain relaxing substrates for the heteroepitaxial growth of stable In(x)Ga(1-x)N alloys of controlled composition and thickness. Thinner nanowires with their smaller interfacial area reduce the heteroepitaxial stress. Also, the limited adatom diffusion length scales on the thinner nanowires(More)
The experimentally observed high surface conductivity of hydrogenated diamond films is explained through ab initio results as well as model calculations based on the tight-binding molecular dynamics method. Our results support the previously reported experimental results indicating that the surface conductivity of the hydrogenated diamond surfaces is due to(More)