Zobrazeno 1 - 10
of 180 258
pro vyhledávání: '"DFT"'
Publikováno v:
ChemPhysMater, Vol 3, Iss 4, Pp 440-450 (2024)
Dye-sensitized solar cells (DSSCs) have gained critical importance as a leading emerging photovoltaic technology for low-cost power generation due to their simple production, light weight, applicability to the development of flexible photovoltaic dev
Externí odkaz:
https://doaj.org/article/7196e2d633ba4565aae1fcf372f78107
Autor:
Khan, Muhammad Ijaz, Riaz, Muhammad, El-Aziz, Khaled Abd, Sahar, M. Sana Ullah, Qaisrani, Mumtaz Ahmed, Ali, Hafiz Tauqeer
Publikováno v:
Multidiscipline Modeling in Materials and Structures, 2024, Vol. 20, Issue 6, pp. 1425-1440.
Externí odkaz:
http://www.emeraldinsight.com/doi/10.1108/MMMS-06-2024-0173
Autor:
Abdullatif Bin Muhsinah, Mohammed M. Alharbi, Nabila A. Kheder, Saied M. Soliman, Hazem A. Ghabbour, Naglaa S. Mahmoud, Ismail A. Elhaty, Yahia N. Mabkhot
Publikováno v:
BMC Chemistry, Vol 18, Iss 1, Pp 1-13 (2024)
Abstract In this study, the chemoselective synthesis of two new thiophene derivatives is presented. The structure of newly synthesized thiophenes derivatives; ethyl 4-acetyl-3-phenyl-5-(phenylamino)thiophene-2-carboxylate (5) and ethyl (E)-4-(3-(dime
Externí odkaz:
https://doaj.org/article/217f8014bff244aa9a9c7fa140233274
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-22 (2024)
Abstract Metals have a tendency to accumulate in the environment and can have carcinogenic effects. Accordingly, this study used density functional theory (DFT) calculations to investigate the adsorption of different metal ions on the glycine surface
Externí odkaz:
https://doaj.org/article/fb9bcad20a374c51bd5251f133fa200d
Autor:
Yuto Watanabe, Ceren Tayran, Md. Riad Kasem, Aichi Yamashita, Mehmet Çakmak, Takayoshi Katase, Yoshikazu Mizuguchi
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-11 (2024)
Abstract A large uniaxial negative thermal expansion (NTE) along the c-axis has recently been observed in the transition metal (Tr) zirconides TrZr2 with a tetragonal CuAl2-type structure. A recent study on FeZr₂ [M. Xu et al., Nat. Commun. 14, 443
Externí odkaz:
https://doaj.org/article/add23d1d39c3450c9d13d672b4ab7b97
Autor:
Mansour A.E. Bashar, Abdelaaty Hamed, Mohamed A. M. El-Tabakh, Amr H. Hashem, Ahmed A. Zaki, Abdulaziz A. Al-Askar, Eman S. Abou-Amra, Mohamed E. El-Beeh, Ahmed B. M. Mehany, Mohamed Shaaban, Amer M. Abdelaziz, Khaled A. Shaaban, Ahmed I. Hasaballah
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-16 (2024)
Abstract The anticancer, antimicrobial, and insecticidal activities of sarcotrocheliol (1) and cholesterol (2) obtained from the soft coral Sarcophyton trocheliophorum (S. trocheliophorum) were intensively studied. According to this study, both compo
Externí odkaz:
https://doaj.org/article/065751cd187d4476b6396ff0acb47a04
Autor:
E. Khamis, D. E. Abd-El-Khalek, Manal Fawzy, Kamal A. Soliman, A. M. Abdel-Gaber, J. M. Anwar
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-17 (2024)
Abstract Scale deposition poses significant challenges in various industrial utilities, necessitating the development of eco-friendly scale inhibitors in line with environmental regulations. This study investigates the potential of two natural surfac
Externí odkaz:
https://doaj.org/article/e3aea489680647d186d5c6be47fb3442
Autor:
Hend A. Ezzat, Nayera M. El‑Sayed, Dina Shehata, Hanan Elhaes, Asmaa Ibrahim, Haitham Kalil, Medhat A. Ibrahim, Moataz M. Yousef, Ibrahim S. Yahia, Heba Y. Zahran, Islam Gomaa
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-13 (2024)
Abstract Functionalization of cellulose with nanomaterials and functional groups is essential for enhancing its properties for specific applications, such as flexible sensors and printed electronics. This study employs Hartree Fock (HF) and Density F
Externí odkaz:
https://doaj.org/article/19a407fb365e435f82aaad54b9f42d2c
Autor:
Olusola Ibraheem Ayeni, Toyese Oyegoke
Publikováno v:
Discover Water, Vol 4, Iss 1, Pp 1-12 (2024)
Abstract The discharge of industrial wastewater, particularly from chemical and mining industries, poses significant threats to the environment, public health, and safety due to high concentrations of pollutants leading to serious illnesses and the l
Externí odkaz:
https://doaj.org/article/1cb5934cab974df2b042dcd80c7ab324
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-13 (2024)
Abstract In this research work, we synthesized a Schiff base derivative, N,N-dimethyl-4-{[(4-nitrophenyl)imino]-methyl}aniline, denoted as (n1). The molecule (n1) was characterized using spectroscopic analyses, including FT-IR, NMR 1H, and 13C. Our c
Externí odkaz:
https://doaj.org/article/c9532c0470a648e0a888eeeaf6955f7c