Browsing by Subject "density functional theory"
Now showing items 1-7 of 7
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(2016-04-07)Using ideas of materials genome initiative, it is possible to create new materials with tailored properties for applications in nanoelectronics, sensing, and catalysis among other fields. The contamination of groundwater ...
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(2012-10-19)Engineering new solid propellant materials requires optimization of several factors, to include energy density, burn rate, sensitivity, and environmental impact. Equally important is the need for materials that will maintain ...
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(2012-10-19)Environmentally Assisted cracking (EAC) is a very critical materials science problem that concerns many technological areas such as petrochemical engineering, aerospace operations and nuclear power generation, in which ...
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(2020-04-06)Nonlinear light-matter interaction plays a key role in the understanding, probing, and ultimately controlling light and matter. In particular, materials with strong nonlinear optical responses are highly desirable for many ...
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(2016-11-09)The stereochemical outcomes of asymmetric organocatalytic reactions are the result of myriad competing forces in the stereocontrolling transition states (TSs). An often potent factor governing stereoselectivity are ...
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(2012-10-19)One of the most important challenges in low-temperature fuel cell technology is improving the catalytic efficiency at the electrode-catalyst where the oxygen reduction reaction (ORR) occurs. Platinum is the best pure ...
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(2023-05-05)One of the key approaches towards better realization of intermittent renewable energy resources, namely solar and wind, is green electrochemical hydrogen production. This occurs through the cathodic hydrogen (HER) and ...