Zobrazeno 1 - 10
of 32 871
pro vyhledávání: '"Dft calculations"'
Autor:
Rem Jalab, Alankaa Al-Harbi, Najam Us Sahar Riyaz, Mohanad Shkoor, Mazen Khaled, Abdulilah Dawoud, Mohammed Saad, Ibnelwaleed Hussein, Ming Wah Wong, Lulu Wang, Nooralhuda Alateyah, Haissam Abou-Saleh, Aymen S. Abu Hatab, Othman Charles S. Al-Hamouz
Publikováno v:
Discover Applied Sciences, Vol 6, Iss 12, Pp 1-35 (2024)
Abstract Pyridine and urea derivatives have emerged as valuable corrosion platforms ascribed to exceptional coordination potential, and environmental friendliness. Two novel structures of pyridine-carbamides (MS30 & MS31) were synthesized and used as
Externí odkaz:
https://doaj.org/article/aeab868504984fbeb82429fd41b62e5c
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-16 (2024)
Abstract Drug carriers play a very important role in pharmacy, especially in cancer therapy. Most drugs used in the treatment of cancer are characterized by poor solubility in water and lack of selectivity in their toxic effects on normal and cancer
Externí odkaz:
https://doaj.org/article/bcad9aa57b744335b45b4598921930b6
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:
Energy Science & Engineering, Vol 12, Iss 9, Pp 3681-3703 (2024)
Abstract Developing economical and high‐performing sensitizers is crucial in advancing dye‐sensitized solar cells (DSSCs) and optoelectronics. This research paper explores the potential of novel red light‐absorbing organic dyes based on Indolo[
Externí odkaz:
https://doaj.org/article/d8f92311769e4715972f67ef3c4669ec
Publikováno v:
Chemistry, Vol 6, Iss 5, Pp 816-829 (2024)
Acenes, as a class of polycyclic aromatic hydrocarbons, attract considerable attention due to their remarkable nonlinear optical and magnetic properties. The aim of this work was the elucidation of the capability of radical-substituted acene derivati
Externí odkaz:
https://doaj.org/article/648bee6560214adc8c9d9e0bd571d3e5
Autor:
Nadeem Ahmed, Jianfei Liu, Xiujuan Xu, Ajaz Hussain, Aleena Mustafai, Muhammad Yar, Khurshid Ayub, Asma A. Alothman, Saikh Mohammad, Yong Ye, Zahid Shafiq
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-13 (2024)
Abstract Herein we have reported a fluorescent probe (MB-M) based on MB derivative for Cu2+ ions detection. The probe was well characterized by 1H NMR, 13C NMR and HR-MS spectrum. Probe MB-M showed naked-eyes recognition to Cu2+ as color change from
Externí odkaz:
https://doaj.org/article/09a86a6e34304451876e8a348f34ca48
Publikováno v:
Results in Chemistry, Vol 13, Iss , Pp 101921- (2025)
Bismuth-halide-based hybrid materials are desirable in luminescent applications due to low toxicity and chemical stability. (C8H12N)4Bi2Cl10, was elaborated by the slow evaporation technique at room temperature. Single-crystal X-ray diffraction analy
Externí odkaz:
https://doaj.org/article/dc5bf34c0b1f43d68c5579617eb4cd34
Autor:
Yuting Rui, Yuxinxin Chen, Elena Ivanova, Vignesh Balaji Kumar, Szymon Śmiga, Ireneusz Grabowski, Pavlo O. Dral
Publikováno v:
Advanced Science, Vol 11, Iss 47, Pp n/a-n/a (2024)
Abstract The development of better density functional theory (DFT) methods is one of the most active research areas, given the importance of DFT for ubiquitous molecular and materials simulations. However, this research primarily focuses on improving
Externí odkaz:
https://doaj.org/article/a85e89baf3b34937b4ac830ff9eb1bc3
Autor:
Hadeer Mattar, Gadeer R.S. Ashour, Mansoor Alsahag, Ali Alisaac, Matokah M. Abualnaja, Adel I. Alalawy, Fatmah O. Sefrji, Nashwa M. El-Metwaly
Publikováno v:
Results in Chemistry, Vol 12, Iss , Pp 101925- (2024)
A series of new triazole-bithiazole conjugates were synthesized through a sequence of reactions started by chloroacetylation of 2-amino-4-triazolyl-thiazole compound 2. The various spectroscopic techniques, such as IR, NMR and MS, confirmed the sugge
Externí odkaz:
https://doaj.org/article/88e7eb6d047e42cc91240cbb44a98f99
Publikováno v:
Materials Today Catalysis, Vol 7, Iss , Pp 100070- (2024)
Although inspiration from copper-based natural enzymes has shown promise in improving catalyst design for methane-to-methanol (MTM) oxidation, high productivity, and selectivity under mild conditions remain a significant challenge. This study constru
Externí odkaz:
https://doaj.org/article/0c7d477c49cb461cb84f565010db7df6