Chemical Valence Forces and Binding Energy Calculations.
نویسندگان
چکیده
منابع مشابه
Computational Study of Chemical Properties of Xylometazoline and the Connected form to Fullerene (C60) as a Medicine Nano Carrier
In this research at the first, xylometazoline hydrochloride drug (XY) and its fullerene connected form (FXY) were optimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level, in the gas phase and the liquid phase. These calculations can be performed at different accuracy levels depending on the aim of the theoretical study....
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عنوان ژورنال:
- Proceedings of the National Academy of Sciences of the United States of America
دوره 38 3 شماره
صفحات -
تاریخ انتشار 1952