Zobrazeno 1 - 10
of 198
pro vyhledávání: '"DFT MODELLING"'
Publikováno v:
Philosophical Magazine Letters, Vol 104, Iss 1 (2024)
ABSTRACTThe growing demand for renewable energy sources has driven research efforts towards highly efficient electrochemical processes, especially the Hydrogen Evolution Reaction (HER) which is an essential component in renewable hydrogen production.
Externí odkaz:
https://doaj.org/article/3aecb695f7144385a5f2961f55b3e97c
Autor:
Matokah M. Abualnaja, Adel I. Alalawy, Omar M. Alatawi, Ali H. Alessa, Ahmad Fawzi Qarah, Alaa M. Alqahtani, Majid A. Bamaga, Nashwa M. El-Metwaly
Publikováno v:
Saudi Pharmaceutical Journal, Vol 32, Iss 3, Pp 101962- (2024)
Background: Tetrazole-based derivatives and their electronic structures have displayed interesting antimicrobial activity. Methods: The tetrazole-based hybrids linked with thiazole, thiophene and thiadiazole ring systems have been synthesized through
Externí odkaz:
https://doaj.org/article/f7d1ddb2e3024f91939d02c2947b08a8
Autor:
Marco Sirignano, Assunta D’Amato, Chiara Costabile, Annaluisa Mariconda, Alessandra Crispini, Francesca Scarpelli, Pasquale Longo
Publikováno v:
Frontiers in Chemistry, Vol 11 (2023)
Imines are valuable key compounds for synthesizing several nitrogen-containing molecules used in biological and industrial fields. They have been obtained, as highly regioselective Markovnikov products, by reacting several alkynes with arylamines in
Externí odkaz:
https://doaj.org/article/d63bd6c50c6f48f1b7df74be23f60a43
Autor:
Nikolay Petkov, Alia Tadjer, Svetlana Simova, Zara Cherkezova-Zheleva, Daniela Paneva, Radostina Stoyanova, Rositsa Kukeva, Petar Dorkov, Ivayla Pantcheva
Publikováno v:
Inorganics, Vol 12, Iss 4, p 114 (2024)
In the present study, we report the solid-state isolation and structural characterization of novel iron(III) complexes of the veterinary antibiotic monensin. Monensic acid (MonH × H2O) forms a dinuclear complex of composition with FeCl3 [FeCl(Mon)2]
Externí odkaz:
https://doaj.org/article/b6abc4238ec6437e99711d5c153fc585
Akademický článek
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Publikováno v:
Inorganics, Vol 11, Iss 10, p 384 (2023)
A detailed study on the stages of catalytic reactions involving platinum and platinum-vanadium clusters has been carried out. Minimum energy pathways (MEP) of reactions have been constructed via the DFT/PBE0/def2tzvp method using NEB functional and o
Externí odkaz:
https://doaj.org/article/919dc14d69c04494beaecd25a6e3cfc3
Publikováno v:
Photonics, Vol 10, Iss 8, p 902 (2023)
Raman spectroscopy has proven its effectiveness as a highly informative and sensitive method for the nondestructive analysis of layered nanostructures and their interfaces. However, there is a lack of information concerning the characteristic phonon
Externí odkaz:
https://doaj.org/article/2b0e2364af00441eb45b9f408033944a
Autor:
Muhammad Mujahid, Natasha Trendafilova, Georgina Rosair, Kevin Kavanagh, Maureen Walsh, Bernadette S. Creaven, Ivelina Georgieva
Publikováno v:
Molecules, Vol 28, Iss 11, p 4560 (2023)
Tackling antimicrobial resistance is of increasing concern in a post-pandemic world where overuse of antibiotics has increased the threat of another pandemic caused by antimicrobial-resistant pathogens. Derivatives of coumarins, a naturally occurring
Externí odkaz:
https://doaj.org/article/4a1720aad2f541c9bb0809b4b3bb5dd7
Publikováno v:
Materials Research Letters, Vol 8, Iss 9, Pp 341-347 (2020)
Nanoscale interphase precipitation in microalloyed ferritic steels provides a remarkable (200–400 MPa) strengthening increment, however its origin is unclear. Scanning transmission electron microscopy revealed step formation at the matrix/precipita
Externí odkaz:
https://doaj.org/article/d776febdcdec4cfebc622dfa2546b85e
Publikováno v:
Nanomaterials, Vol 13, Iss 5, p 841 (2023)
Diamanes are unique 2D carbon materials that can be obtained by the adsorption of light atoms or molecular groups onto the surfaces of bilayer graphene. Modification of the parent bilayers, such as through twisting of the layers and the substitution
Externí odkaz:
https://doaj.org/article/1dc160451eb64de1b6199acc830857cc