Browsing by Subject "ab initio"
Now showing items 1-6 of 6
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(2014-09-25)The use of carbon dioxide as a chemical feedstock for the copolymerization with epoxides to give polycarbonates, and for coupling with hydrocarbons to give carboxylic acids, was probed using computational chemistry. ...
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(2012-10-19)Energetic materials comprise a set of systems of tremendous technological importance. Besides helping shape landscapes to establish communications, they have been used to reach fuel reservoirs, deploy safety bags and prevent ...
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(2010-10-12)Recently there has been a great deal of attention in the oilfield industry focused on the phenomenal properties of viscoelastic surfactants (VES). The interest is motivated by their applications as switchable smart fluids, ...
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(2012-02-14)Metallic fuels have an important role to play in "fast breeder" Gen-IV type nuclear reactors, and U-Pu-Zr is one of the prototypical systems. Because of the variability in fuel chemistry during burn-up, it is important to ...
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(Texas A&M University, 2006-08-16)Aromatic hydrocarbons constitute an important fraction (~20%) of total volatile organic compounds (VOCs) in the urban atmosphere. A better understanding of the aromatic oxidation and its association in urban and regional ...
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(2014-09-02)Infrared and Raman spectra of 2,6-difluoropyridine (26DFPy) and 2,3,5,6-tetrafluoropyridine were recorded and vibrational assignments made for their electronic ground states. Theoretical ab initio and density functional ...