APPLYING THE GENETIC ALGORITHM AND QUANTUM CHEMICAL CALCULATIONS TO STUDY THE STRUCTURE OF THE Sc2B6 CLUSTER AND ITS CO ADSORPTION by Minh Thao Nguyen, Tho Thanh Bui, Trung Cang Phan, Sy Linh Ho

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Density Functional Theory plus U Study of Methanol Adsorption and Decomposition on CuO Surfaces with Oxygen Vacancy by Lu Liu, Peng Gong, Guangcai Shao, Pengfei Liu, Junfeng Wang

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Computational Study of Some Urolithin Derivatives-based Biomass Corrosion Inhibitors on the Fe (110), Cu(111) and Al(111) Surface by Rebaz A. Omer

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Efficient recovery of rare metal lanthanum from water by MOF-modified biochar: DFT calculation and dynamic adsorption by Qilan Huang, Qianru Zhang, Shuwen Zhao, Chuchen Zhang, Huixin Guan, Jianqiao Liu

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Quest and designing of organic molecular frameworks for efficient hole transport materials by Priya Singh, Aditya Kumar, Ajeet Singh

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Panoramic analysis of 2D dirubidium telluride monolayer benchmarking the DFT approach by G. Sneha, R. D. Eithiraj

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Comparative analysis of antioxidant activity and content of (poly)phenolic compounds in cabernet sauvignon and merlot wines of Slovenian and Serbian vineyards by Elvira Mavric-Scholze, Dušica Simijonović, Edina Avdović, Dejan Milenković, Sabina Šaćirović, Andrija Ćirić, Zoran Marković

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Revealing the electron driven mechanism in metal catalyzed Kumada cross coupling reaction by Noriyuki Takai, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu, Takao Tsuneda

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The structure–activity relationship and computational studies of 1,3-thiazole derivatives as cholinesterase inhibitors with anti-inflammatory activity by Modrić, Marina, Božičević, Marin, Odak, Ilijana, Talić, Stanislava, Barić, Danijela, Mlakić, Milena, Raspudić, Anamarija, Škorić, Irena

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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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Effect of microstructure and neutron irradiation defects on deuterium retention in SiC by Alex Leide, Weicheng Zhong, Isabel Fernandez-Victorio, Isabel Fernandez-Victorio, Duc Nguyen-Manh, Duc Nguyen-Manh, Takaaki Koyanagi

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