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Effect of Increasing Donor Units in Dn–σ–A (n = 1, 2, …5) Type Single-Molecule Diodes Containing Oligomers of 3,4-Ethylenedioxythiophene as Electron Donor: A DFT Study
Rasheed, Tabish, Angelo, Sandra Winnie, Raghav, Anubhav
Published in Journal of electronic materials (01.01.2025)
Published in Journal of electronic materials (01.01.2025)
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Mechanism of Dibenzofuran Hydrodeoxygenation on the Surface of Pt(111): A DFT Study
Wang, Xing-Bao, Xie, Zi-Zheng, Guo, Liang, Du, Zhen-Yi, Li, Wen-Ying
Published in Catalysis today (15.03.2021)
Published in Catalysis today (15.03.2021)
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Exploring nitrogen-mediated effects on Fe and Cu cluster development in graphene: a DFT study
Alvarado-Leal, L. A, Paez-Ornelas, J. I, Ruiz-Robles, M. A, Guerrero-Sánchez, J, Romo-Herrera, J. M, Fernández-Escamilla, H. N, Takeuchi, Noboru, Perez-Tijerina, E. G
Published in Nanoscale (21.11.2024)
Published in Nanoscale (21.11.2024)
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A mechanistic study on homo- and copolymerization of L-Lactide and ε-caprolactone catalyzed by an aluminum complex bearing a Bis(phenoxy)amine ligand: A DFT study
Wongnongwa, Yutthana, Haesuwannakij, Setsiri, Udomsasporn, Kwanchanok, Chumsaeng, Phongnarin, Watcharapasorn, Anucha, Phomphrai, Khamphee, Jungsuttiwong, Siriporn
Published in Polymer (Guilford) (18.07.2023)
Published in Polymer (Guilford) (18.07.2023)
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Interfacial dominated ferromagnetism in nanograined ZnO: a μSR and DFT study
Tietze, Thomas, Audehm, Patrick, Chen, Yu–Chun, Schütz, Gisela, Straumal, Boris B., Protasova, Svetlana G., Mazilkin, Andrey A., Straumal, Petr B., Prokscha, Thomas, Luetkens, Hubertus, Salman, Zaher, Suter, Andreas, Baretzky, Brigitte, Fink, Karin, Wenzel, Wolfgang, Danilov, Denis, Goering, Eberhard
Published in Scientific reports (09.03.2015)
Published in Scientific reports (09.03.2015)
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The mechanism of water decomposition on surface of aluminum and gallium alloy during the hydrogen production process: A DFT study
Zhang, Xiaoliang, Fang, Jiawei, Feng, Yao, Zhang, Jun, Guo, Ronghan, Chen, Jianhua
Published in International journal of hydrogen energy (13.05.2024)
Published in International journal of hydrogen energy (13.05.2024)
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Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study
Rasool, Alvina, Zahid, Saba, Alfryyan, Nada, Ayub, Ali Raza, Ayub, Khurshid, Akhter, Mohammed Salim, Iqbal, Javed, Al-Buriahi, M.S., Yousef, El Sayed
Published in Journal of Molecular Graphics and Modelling (01.07.2022)
Published in Journal of Molecular Graphics and Modelling (01.07.2022)
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Theoretical study of activation of O2 at cathode and CH3OH at anode of “CH3OH ‐O2” fuel cell using ZnC4H4 and CuC4H4 organometallic catalysts “a DFT study”
Rahnama, Seyedeh Nasim, Aghaie, Mehran, Noei, Maziar, Aghaie, Hossein
Published in Journal of the Chinese Chemical Society (Taipei) (01.05.2021)
Published in Journal of the Chinese Chemical Society (Taipei) (01.05.2021)
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A DFT Study on Single Brønsted Acid Sites in Zeolite Beta and Their Interaction with Probe Molecules
Vorontsov, Alexander V., Smirniotis, Panagiotis G., Kumar, Umesh
Published in Catalysts (02.05.2023)
Published in Catalysts (02.05.2023)
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