Browsing Colleges and Schools by Subject "ab initio calculations"
Now showing items 1-4 of 4
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(2022-07-04)Modern advancements in computing have inspired a profound interest in molecular magnetism. Single-molecule magnets show hysteresis of molecular origin, which renders these complexes optimal for next generation computing ...
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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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(2014-04-17)Noncovalent interactions involving π-systems play a vital role throughout chemical and biological processes. These π-interactions can be found in organic photovoltaics and electronics as well as govern many protein and DNA ...
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(2009-05-15)The structure, potential energy functions and vibrational spectra of several cyclic and bicyclic molecules have been investigated using several spectroscopic techniques and high-level ab initio and density functional theory ...