Understanding Dioxygen Activation in the Fe(III)-Promoted Oxidative Dehydrogenation of Amines: A Computational Study by Ricardo D. Páez-López, Miguel Á. Gómez-Soto, Héctor F. Cortés-Hernández, Alejandro Solano-Peralta, Miguel Castro, Peter M. H. Kroneck, Martha E. Sosa-Torres

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Anisotropic Elasticity, Spin–Orbit Coupling, and Topological Properties of ZrTe₂ and NiTe₂: A Comparative Study for Spintronic and Nanoscale Applications by Yasaman Fazeli, Zahra Nourbakhsh, Shahram Yalameha, Daryoosh Vashaee

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Expanding the frontiers of electrocatalysis: advanced theoretical methods for water splitting by Seong Chan Cho, Jun Ho Seok, Hung Ngo Manh, Jae Hun Seol, Chi Ho Lee, Sang Uck Lee

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Sulfur-vulcanized CoFe2O4 with high-efficiency photo-to-thermal conversion for enhanced CO2 reduction and mechanistic insights into selectivity by Xiaoke Chen, Ming Cai, Pengwei Huo, Yan Yan, Yue Zhang, Pengxin Li, Zhi Zhu

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Probing DCV5T-Me for Organic Photovoltaics: A Comprehensive DFT and NEGF Study by Souraya Goumri-Said, Rachida Rahmani, Abdelkader Chouaih, Mohammed Benali Kanoun

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