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

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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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Influence of phonon anharmonicity on Raman spectra of Cu2ZnSn(S,Se)4 polycrystalline thin films through computational study by Yurii A. Romaniuk, Ivan S. Babichuk, Vadym V. Korotyeyev, Volodymyr O. Yukhymchuk, Volodymyr M. Dzhagan, Sergiy V. Virko, Mykola O. Semenenko, Maksym O. Stetsenko, Anton Tiutiunnyk, Laura M. Pérez, David Laroze

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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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Theoretical Studies on the Reaction Mechanism for the Cycloaddition of Zwitterionic π-Allenyl Palladium Species: Substrate-Controlled Isomerization by Yongjie Long, Jiahao Shen, Min Shi, Yin Wei

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Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetraaquabis{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetato-κO}cobal... by Ekaterina Kinshakova, Batirbay Torambetov, Simranjeet Kaur, Jamshid Ashurov, Shakhnoza Kadirova

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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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Antimicrobial Properties of Monomeric and Dimeric Catanionic Surfactant System by Iwona Kowalczyk, Anna Koziróg, Adrianna Szulc, Anna Komasa, Bogumił Brycki

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Mechanochemical Halogenations and Rearrangement of Sydnones: Insight into Reaction Conditions and Mechanism by Dr. Florian Luttringer, Dr. Nicolas Pétry, Dr. Eric Clot, Prof. Dr. Xavier Bantreil, Dr. Frédéric Lamaty

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Sacrificial MOF-derived MnNi hydroxide for high energy storage supercapacitor electrodes via DFT-based quantum capacitance study by Elahe Torabi, Amir Kazemi, Mohsen Tamtaji, Faranak Manteghi, Sohrab Rohani, William A. Goddard

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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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Muon spectroscopy of a 12-phosphatetraphene with extremely efficient radical trapping properties by Shigekazu Ito, Kohei Yasuda, Keisuke Ishihara, Victoria L. Karner, Kenji M. Kojima, Iain McKenzie

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Synthesis, Structure and Biological Activity of 2-Methyl-5-nitro-6-phenylnicotinohydrazide-Based Hydrazones by Oralgazy A. Nurkenov, Anel Z. Mendibayeva, Serik D. Fazylov, Tulegen M. Seilkhanov, Saule K. Kabieva, Ardak K. Syzdykov, Ilya I. Kulakov, Aleksandr V. Iashnikov, Alexey S. Vasilchenko, Larisa E. Alkhimova, Ivan V. Kulakov

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Unveiling the influence mechanism of La alloy on the oxidation behavior of Cu contact materials: A combined experimental and density functional investigation by Bingtian Li, Zhenjie Guan, AnRan Li, Ziyao Chen, Weijian Li, Liang Zhen, Wenzhu Shao

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Direct trifluoroethylation of carbonyl sulfoxonium ylides using hypervalent iodine compounds by Radell Echemendía, Carlee A. Montgomery, Fabio Cuzzucoli, Antonio C. B. Burtoloso, Graham K. Murphy

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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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Silver nanoparticles immobilized on crosslinked vinyl polymer for catalytic reduction of nitrophenol: experimental and computational studies by Elsayed Elbayoumy, Ashraf A. El-Bindary, Tamaki Nakano, Mohamed M. Aboelnga

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Correlation of physicochemical properties with antioxidant activity in phenol and thiophenol analogues by R. Bernadett Vlocskó, Maxim Mastyugin, Béla Török, Marianna Török

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