In this paper, we suggest that causal inference methods could be efficiently used in Quantitative Structure-Activity Relationships (QSAR) modeling as additional validation criteria within quality evaluation of the model. Verification of the relationships between descriptors and toxicity or other activity in the QSAR model has a vital role in understanding the mechanisms of action. The well-know...

1 Abstract The general objective of the proposed research is to use ab initio techniques to develop a fundamental understanding of the relationship between the atomic and electronic structure of nanostructured materials and their functional properties. Our research will both expand upon the work performed in the past year using XSEDE resources and embark on the study of important new systems. I...

The wide application and production of nanotechnology have increased the interest in studying the toxicity of nano- and micro-sized particles escaping into air from various aspects of the production process. Metal oxides (MOs) are one particular class of particles that exist abundantly in ambient PM. Studies show an emphasis on biological mechanisms by which inhalation exposure to MOs leads to ...

Nanosecond Pulsed Laser Deposition (PLD) in the presence of a background gas allows the deposition of metal oxides with tunable morphology, structure, density and stoichiometry by a proper control of the plasma plume expansion dynamics. Such versatility can be exploited to produce nanostructured films from compact and dense to nanoporous characterized by a hierarchical assembly of nano-sized cl...

Supercapacitor (SC) is an energy storage technology that bridges the gap between conventional capacitors and rechargeable batteries. Emerging nano-architectured carbon–metal oxide composites are promising for electrode designs for supercapacitors due to their unique strategy utilizing electrochemical double-layer capacitance (EDLC) and pseudo-capacitance together in single cell to optimize the ...

Modern chemical synthesis makes heavy use of different types of catalytic systems: homogeneous, heterogeneous and nano-sized. The latter--nano-sized catalysts--have given rise in the 21st century to a rapidly developing area of research encompassing several prospects and opportunities for new technologies. Catalytic reactions ensure high regio- and stereoselectivity of chemical transformations,...

The recent advances in nanotechnology and the corresponding popular usage of nanomaterials have resulted in uncertainties regarding their environmental impacts. In this study, we used a systematic approach to study and compare the in vitro cytotoxicity of selected engineered metal oxide nanoparticles to the test organisms--E. coli. Among the seven test nano-sized metal oxides, ZnO, CuO, Al2O3, ...