Metalloporphyrin reduced C70 fullerenes as adsorbents and detectors of ethenone; A DFT, NBO, and TD-DFT study
Author:
Publisher
Elsevier BV
Subject
Materials Chemistry,Computer Graphics and Computer-Aided Design,Physical and Theoretical Chemistry,Spectroscopy
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1. Exploring porphyrins induced carbon nanocone TM-PICNC (TM = Sc2+, Ti2+, V2+, Cr2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+) as a highly sensitive sensor for CO2 gas detection in presence O2 and H2O molecules: a computational study;Frontiers in Chemistry;2023-11-28
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