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Large scale quantum dynamics investigations on the sensing mechanism of H2O, acetone, NO2 and O3 adsorption on the (MA)2Pb(SCN)2I2 surface

Bing Zhang,Shijie Zhou,Lei Tong,Yinjie Liao,Juxia Yi, Yao Qi,Jianxi Yao

Physical Chemistry Chemical Physics（2019）

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Abstract
The sensing mechanism of perovskite materials is described quantitively via bond breaking/formation and charge transfer analyses along with the dynamical processes.
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