Effect of substitution position of aryl groups on the thermal back reactivity of aza-diarylethene photoswitches and prediction by density functional theory by Misato Suganuma, Daichi Kitagawa, Shota Hamatani, Seiya Kobatake

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Research on the influence of g-C3N4 microstructure changes on the efficiency of visible light photocatalytic degradation by Hong Tu, Bihong Tian, Zhichao Zhao, Renjiang Guo, Ya Wang, Shunhong Chen, Jian Wu

Subjects: “…DFT calculation…”
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Enhancing CO₂ selectivity in MOFs through a dual-ligand strategy: Experimental and theoretical insights by Amir Kazemi, Akram Karbalaee Hosseini, Mahyar Ashourzadeh Pordsari, Mohsen Tamtaji, Saber Keshavarz, Faranak Manteghi, Azadeh Tadjarodi, Ahad Ghaemi, Sohrab Rohani, William A. Goddard

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Mechanism of Photocatalytic Degradation of Diclofenac in Water by a Novel Carbon Nitride by LIU Zi’ang, GAO Yifang, LIU Chao, LI Wenjun, LIU Xiaona, LI Bo, QIAN Tianwei

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Structural study, optical properties, thermal stability, and biological activity of a non-centrosymmetric hybrid compound 3,4-Diaminopyridinium perchlorate (3,4-DAPP) by Soulayma Mtar, Sameh Sellami, Nassira Chniba-Boudjada, Mohamed Boujelbene

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Luminescence properties of ZnSe single crystals co-doped with Fe and Cr by K. Lamonova, A. Prokhorov, M. Schmidbauer, A. Kwasniewski, Yu Kazarinov, M. Konuhova, A. Platonenko, Z. Remeš, K. Ridzoňová, M. Buryi

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Localized and Excimer Triplet Electronic States of Naphthalene Dimers: A Computational Study by Lara Martínez-Fernández, Roberto Improta

Subjects: “…DFT calculations…”
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The promotion effect of FeS2 on Sb2S3 bioleaching and Sb speciation transformation by Xing-fu Zheng, Xing-fu Zheng, Xing-fu Zheng, Jin-lan Xia, Jin-lan Xia, Zhen-yuan Nie, Zhen-yuan Nie, Hong-peng Cao, Hong-peng Cao, Rui-Jia Hu, Yu-ting Liang, Hong-chang Liu, Hong-chang Liu

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A new luminescent material based on bismuth(III): Synthesis, structural characterization, DFT calculations, Hirshfeld surface, thermal behavior, vibrational and optical properties by Chaima Jridi, Nour Elleuch, Jerome Lhoste, Mohamed Boujelbene

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Crystal structure, Hirshfeld surfaces analysis, vibrational spectroscopy, thermal behavior, and DFT study of S-triazine perchlorate by Chaima Zouari, Thameur Dammak, Jerome Lhoste, Mohamed Boujelbene, Mohamed Abdelhedi

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Eu-Substituents-Induced Modifications in the Thermoelectric Properties of the Zintl Phase Ba_1-<i>x</i>Eu<i>_x</i>Zn₂Sb₂ System by Daewon Shim, Junsu Lee, Aziz Ahmed, Ji Hee Pi, Myung-Ho Choi, Kang Min Ok, Kyu Hyoung Lee, Tae-Soo You

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