Browsing by Author "Lane, Joseph R."
Now showing items 6-10 of 27
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A combined experimental and quantum chemical study of CO₂ adsorption in the metal–organic framework CPO-27 with different metals
(The Royal Society of Chemistry, 2013)A first principles study of CO₂ adsorption is presented for a group of metal–organic frameworks (MOFs) known as CPO-27-M, where M = Mg, Mn, Fe, Co, Ni, Cu, and Zn. These materials consist of one-dimensional channels with ... -
A computational study of the oxidation of SO₂ to SO₃ by gas-phase organic oxidants
(American Chemical Society, 2011)We have studied the oxidation of SO₂ to SO₃ by four peroxyradicals and two carbonyl oxides (Criegee intermediates) using both density functional theory, B3LYP, and explicitly correlated coupled cluster theory, CCSD(T)-F12. ... -
Computational vibrational and electronic spectroscopy of the water nitric oxide complex
(American Chemical Society, 2010)The water nitric oxide complex has been studied computationally. We consider the four lowest energy structures of the H₂O−NO complex: two from both symmetries ²A′ and ²A′′. We use the coupled cluster method with correlation ... -
Engineering of a polar crystal structure exclusively by π–π stacking between aryl and polyfluoroaryl groups
(Royal Society of Chemistry, 2013)1-(4-Nitrilo-2,3,5,6-tetrafluorophenyl)benzimidazole crystallizes in the polar space group Cc. The structure arises from the geometry of the molecule which gives columns of π-π stacked nitrilotetrafluorophenyl and benzimidazole ... -
Explicit correlation and basis set superposition error: The structure and energy of carbon dioxide dimer
(American Institute of Physics, 2011)We have investigated the slipped parallel and t-shaped structures of carbon dioxide dimer [(CO₂)₂] using both conventional and explicitly correlated coupled cluster methods, inclusive and exclusive of counterpoise (CP) ...
