Browsing by Subject "Quantum chemistry."

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Applications of semi-empirical quantum mechanical calculations to simple molecular systems.

Kwon, Junyoung. (2012-06-26)

Quantum chemical calculations and molecular modeling have almost achieved the status of being regarded as an "experimental" tool. Selected properties of simple open-and closed-shell molecular systems containing nitrogen, ...
A quantum mechanical study of the nitration of simple aromatic systems.

Abu-Awwad, Fakher M. (2012-06-25)

Semi-empirical molecular orbital methods have been employed to predict the effect of nitration of benzene, aniline, chlorobenzene, iodobenzene, and toluene as simple aromatic systems. The effect of substitution at ortho, ...

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