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• W2588671570 abstract "We developed an adapted theoretical approach based on DFT calculations (B3LYP) and the nuclear Schrödinger equation using the Discrete Variable Representation method to model the interaction of ammonia with metallo-phthalocyanines." @default.
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• W2588671570 date "2017-01-01" @default.
• W2588671570 modified "2023-09-27" @default.
• W2588671570 title "Rovibrational spectroscopic constants of the interaction between ammonia and metallo-phthalocyanines: a theoretical protocol for ammonia sensor design" @default.
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• W2588671570 doi "https://doi.org/10.1039/c6cp07900h" @default.
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