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The Beckmann rearrangement of acetone oxime promoted by proton transfers in the supercritical water has been investigated by means of the hybrid quantum mechanical/molecular mechanical approach(More)
The core molecule dependence of energy (exciton) migration in phenylacetylene nanostar dendrimers is investigated using the ab initio molecular orbital (MO)-configuration interaction based quantum(More)
The second hyperpolarizability (γ) of the one-dimensional H(4) model compound has been calculated at the full configuration interaction level to describe its relationships with the diradical(More)
Metal-metal multiply bonded complexes in their singlet state have been predicted to form a novel class of "σ-dominant" third-order nonlinear optical compounds based on the results of dichromium(II)(More)
We have investigated the static second hyperpolarizabilities (gamma) of the singlet diradical systems with intermediate diradical character involving phenalenyl radicals connected by acetylene and(More)