Application of the Correlation Consistent Composite Approach to Biological Systems and Noncovalent Interactions
Description:
Advances in computing capabilities have facilitated the application of quantum mechanical methods to increasingly larger and more complex chemical systems, including weakly interacting and biologically relevant species. One such ab initio-based composite methodology, the correlation consistent composite approach (ccCA), has been shown to be reliable for the prediction of enthalpies of formation and reaction energies of main group species in the gas phase to within 1 kcal mol-1, on average, of w…
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Date:
May 2015
Creator:
Riojas, Amanda G.
Partner:
UNT Libraries