Browsing by Subject "computational chemistry"
Now showing items 1-7 of 7
-
(2012-02-14)Sophisticated catalytically active sites of metalloenzymes provide inspiration to synthetic chemists, as the metal coordination environments are often atypical to those found on the chemist's benchtop. Furthermore, ...
-
(2014-12-12)Non-covalent interactions (NCIs) play vital roles in many areas of chemistry and materials science. Although there has been a great deal of progress understanding the nature of non-covalent interactions in recent years, ...
-
(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. ...
-
(2012-07-16)Electron scattering cross sections have been computed for pyridine and pyrimidine using the static-exchange approximation with model potential to account for dynamic electron correlation. To obtain well-converged orbitals, ...
-
(2009-05-15)Hydrogen storage has been identified as a primary bottleneck in the large-scale implementation of a hydrogen-based economy. Many research efforts are underway to both improve the capacity of existing hydrogen storage systems ...
-
(2013-08-13)The present state of modeling radio-induced effects at the cellular level neglects to account for the microscopic inhomogeneity of the nucleus from the non-aqueous contents by approximating the entire cellular nucleus as ...
-
(2015-11-06)Non-covalent interactions, especially those involving arenes, perform critical roles in biological processes, including ligand-protein and ligand-nucleic acid interactions, as well as protein and DNA/RNA stability and ...