Zobrazeno 1 - 10
of 631
pro vyhledávání: '"frontier molecular orbitals"'
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-11 (2024)
Abstract The presence of chlorophenols in water poses a significant threat to human health and the environment. In response to this issue, a study was undertaken to evaluate the catalytic capabilities of chlorinated Heme towards common chlorophenols
Externí odkaz:
https://doaj.org/article/42cbe79ddc5c49c8aed8c978cc66f187
Autor:
Aljaafreh Mamduh J., Hussein Rageh. K.
Publikováno v:
Open Physics, Vol 22, Iss 1, Pp 922-8 (2024)
This work explores six newly designed compounds obtained by several substitutions in 2,5-di(2-thienyl) pyrrole molecule. For this series of compounds, the electronic and optical properties were investigated using density functional theory and time-de
Externí odkaz:
https://doaj.org/article/3c0600b0792c4c0b82cca4fcd100293e
Autor:
Muhammad Khalid, Sadia Jamal, Ataualpa Albert Carmo Braga, Muhammad Haroon, Rajeh Alotaibi, Ke Chen
Publikováno v:
Journal of Saudi Chemical Society, Vol 28, Iss 4, Pp 101903- (2024)
The non-fullerene acceptor (NFA) chromophores have sparked scientific and economic interest, due to their rapid advancements in power conversion efficiencies. Therefore, a series of new chlorothiazole based compounds (STM1-STM6) with A1–π–A2–
Externí odkaz:
https://doaj.org/article/310aff189e9a41eaa413897aafd90723
Autor:
Fátima Suárez‐Blas, Lorenzo Pandolfi, Matías J. Alonso‐Navarro, Sergi Riera‐Galindo, José Ignacio Martínez, Bernhard Dörling, Alejandro Funes, Albert Harillo‐Baños, Elisabetta Venuti, María Mar Ramos, Mariano Campoy‐Quiles, José L. Segura
Publikováno v:
Advanced Energy & Sustainability Research, Vol 5, Iss 6, Pp n/a-n/a (2024)
In the field of organic solar cells, organic semiconductors with Y6‐based chemical structure and their corresponding quinoxaline‐based assemblies are settled down as promising materials in the field of OSCs. However, the chemical structure of Y6
Externí odkaz:
https://doaj.org/article/ef8a5b20d92340b6abbc7e518192bf61
Publikováno v:
Molecules, Vol 29, Iss 13, p 2957 (2024)
Inspired by the outstanding nature of flavonoid derivatives in the fields of chemistry and medicine, in this work we mainly focus on exploring the photo-induced properties of the novel Et2N-substituted flavonoid (ENF) fluorophore theoretically. Consi
Externí odkaz:
https://doaj.org/article/d8b79291cb4f4438a91f12dcd0657acc
Autor:
Domingo Cesar Carrascal-Hernandez, Maximiliano Mendez-Lopez, Daniel Insuasty, Samira García-Freites, Marco Sanjuan, Edgar Márquez
Publikováno v:
Gels, Vol 10, Iss 6, p 386 (2024)
In this research, we explore the potential of employing density functional theory (DFT) for the design of biodegradable hydrogels aimed at capturing carbon dioxide (CO2) and mitigating greenhouse gas emissions. We employed biodegradable hydrogel mode
Externí odkaz:
https://doaj.org/article/3dd36667605f4584a2148d82991b4214
Autor:
Muhammad Khalid, Zubaria Saeed, Iqra Shafiq, Muhammad Adnan Asghar, Ataualpa Albert Carmo Braga, Saad M. Alshehri, Muhammad Safwan Akram, Suvash Chandra Ojha
Publikováno v:
Journal of Saudi Chemical Society, Vol 27, Iss 4, Pp 101683- (2023)
In this work, non-fullerene based derivatives (DTCD2-DTCD8) with D1-π-D2-π-A architecture were tailored by alteration of terminal acceptor group of a reference molecule (DTCR1) in order to investigate their non-linear optical (NLO) behavior. The ef
Externí odkaz:
https://doaj.org/article/2aa79e1eaa8847649cbfbc83781b1faa
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