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- W2388735711 abstract "A quantum chemistry calculation for the crystal structure of curcumin was performed by Gaussian 98 program and the density functional theory(DFT)with B3LYP/6-31G basis sets.The results show that the active sites of the compound could be the oxygen atom of the β-diketone which was deduced with their quantum chemical parameters such as HOMO and LUMO orbital energies,atomic net charges,and so on." @default.
- W2388735711 created "2016-06-24" @default.
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- W2388735711 date "2009-01-01" @default.
- W2388735711 modified "2023-09-28" @default.
- W2388735711 title "The Quantum Chemistry Calculation and Reactivity Prediction of Curcumin" @default.
- W2388735711 hasPublicationYear "2009" @default.
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