Search Results - Density functionals

Scalable nanoconfinement-enhanced electro-Fenton process for wastewater purification via boosting singlet-oxygen generation. by Li, Hongxiang, Liu, Wei, Yang, Jun, Zhang, Kaihang, Zheng, Heshan, Zhao, Kun, Niu, Junfeng

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Heterogeneous catalysis triggered in the novel copper-palladium spinel oxides through electron delocalization and oxygen vacancies for efficient degradation of organic contaminants... by Wang, Yanbin, Wang, Liling

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Electronic and Optical Properties of Cubic Perovskites CsPbClI (y = 0, 1, 2, 3). by Padmavathy, R., Amudhavalli, A., Rajeswarapalanichamy, R., Iyakutti, K.

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Investigating the electronic structure, magnetic, and optical properties of the KCrS half Heusler compound from first principles. by Saleh, Rabab A., AL-Zyadi, Jabbar M.

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A simple synthesis of α-Costic acid analogue with antibacterial potential, DFT and molecular docking. by Maaghloud, F. E., Moukhfi, F., Abdou, A., Chadli, N., Aboulmouhajir, A., Elmakssoudi, H., El Hakmaoui, A., Jamal Eddine, J., Akssira, M., Dakir, M.

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Synthesis of eugenol derivative by the ring opening of epoxide eugenol and its analysis through chemical reactivity: a DFT approach. by Abdou, Achraf, Maaghloud, Fatima Ezzahra, Elmakssoudi, Abdelhakim, Aboulmouhajir, Aziz, Jamal Eddine, Jamal, Dakir, Mohamed

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METAL-INSULATOR TRANSITION DESCRIBED BY NOFT. by Lew-Yee, J. F. H., Piris, M.

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Ab Initio Study of the Emissive Charge-Transfer States of Solvated Chromophore-Functionalized Silsesquioxanes. by Shaohui Zheng, Phillips, Heidi, Geva, Eitan, Dunietz, Barry D.

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A Reliable Quantum-Chemical Protocol for the Characterization of Organic Mixed-Valence Compounds. by Renz, Manuel, Theilacker, Koija, Lambert, Christoph, Kaupp, Martin

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H Ejection from Polycyclic Aromatic Hydrocarbons: Infrared Multiphoton Dissociation Study of Protonated 1 ,2-Dihydronaphthalene. by Vala, Martin, Szczepanski, Jan, Oomens, Jos, Steil, Jeffrey D.

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Atomic Scale Insights on Chlorinated γ-Alumina Surfaces. by Digne, Mathieu, Raybaud, Pascal, Sautet, Philippe, Guillaume, Denis, Toulhoat, Hervé

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Molecular Engineering of Organic Sensitizers for Dye-Sensitized Solar Cell Applications. by Hagberg, Daniel P., Jun-Ho Yum, HyoJoong Lee, de Angelis, Filippo, Marinado, Tannia, Karlsson, Karl Martin, Humphry-Baker, Robin, Licheng Sun, Hagfeldt, Anders, Grätzel, Michael, Nazeeruddin, Md. K.

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Posterior segment alterations in keratoconus patients: an updated comprehensive review. by Mohmmed, Marrwan Hisham, Ambrósio Jr, Renato, Jadidi, Khosrow, Hashemian, Hesam, Narooie-Noori, Foroozan, Naroo, Shehzad A., Khorrami-Nejad, Masoud

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Evidence for Two Ferryl Species in Chioroperoxidase Compound II. by Stone, Karl L., Hoffart, Lee M., Behan, Rachel K., Krebs, Carsten, Green, Michael T.

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Strategic Constraints on Interacting Fields: Quantum Chemistry and Organic Chemistry. by Goodwin, William

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Exploration of limonoids for their broad spectrum antiviral potential via DFT, molecular docking and molecular dynamics simulation approach. by Rochlani, Sneha, Bhatia, Manish, Rathod, Sanket, Choudhari, Prafulla, Dhavale, Rakesh

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مدل سازی برهمکنش بین داروی ضد سل ایزونیازید و نانولوله های کربنی عامل دار برای کاربردهای پزشکی یک مطالعه شیمیایی کوانتومی. by محدثه مرادی, شهلا همدانی

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Head-to-Head comparison of [18F]FDG, [18F]FMZ, and [18F]SynVesT-1 positron emission tomography imaging in patients with drug-resistant epilepsy. by Li, Guanglei, Lin, Zengping, Bao, Weiqi, Jiang, Shize, Wang, Jie, Huang, Qi, Yang, Yang, He, Juanjuan, Huang, Yiyun, Guan, Yihui, Hu, Jie, Xie, Fang

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Mapping the role of macro and micronutrients in bone mineral density: a comprehensive Mendelian randomization study. by Xiang, Rong, Zhao, Xunying, Sha, Linna, Tang, Mingshuang, Wu, Xueyao, Zhang, Li, Hou, Jiaojiao, Deng, Qin, Qu, Yang, Zhu, Jiangbo, Qin, Chenjiarui, Xiao, Changfeng, Xiao, Jinyu, Zhong, Yangdan, Yang, Bin, Song, Xin, Zhou, Jinyu, Han, Tao, Zheng, Sirui, Yu, Ting

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Effectiveness of a dose-graded aerobic exercise regimen on cardiopulmonary fitness and physical performance in pediatric survivors of acute lymphoblastic leukemia: a randomized cli... by Elnaggar, Ragab K., Osailan, Ahmad M., Elbanna, Mohammed F., Abd-Elmonem, Amira M.

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