Zobrazeno 1 - 10
of 7 713
pro vyhledávání: '"TD-DFT"'
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
Publikováno v:
ChemistryOpen, Vol 13, Iss 8, Pp n/a-n/a (2024)
Abstract This study focuses on six D‐π‐A systems, utilizing diverse π‐spacers as bridges. Comprehensive analysis through Density Functional Theory (DFT) and Time‐dependent Functional Theory (TD‐DFT) methods at B3LYP using 6‐31G (d.p) ba
Externí odkaz:
https://doaj.org/article/5ac85c293fe845bba3530f9ad195808c
Publikováno v:
Results in Optics, Vol 16, Iss , Pp 100694- (2024)
Silicon, traditionally known as an indirect band gap semiconductor, unveils intriguing properties at the nanoscale, stemming from deviations from k-conservation rules within nanostructures. In our study, we scrutinized four hydrogenated Si 0D-nanostr
Externí odkaz:
https://doaj.org/article/0a04dc0b67214a06a6841ecadfc80f05
Publikováno v:
Physchem, Vol 4, Iss 1, Pp 91-105 (2024)
The tautomerism in the title compound as a potential long-range proton transfer (PT) switch has been studied by using the DFT and TD-DFT approaches. The data show that in aprotic solvents, the enol tautomer dominates, while the increase in the conten
Externí odkaz:
https://doaj.org/article/553117ddbde3422ea8f78740bbe44921
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-13 (2024)
Abstract This study investigates the structural intricacies and properties of single-walled nanotubes (SWNT) and double-walled nanotubes (DWNT) composed of hexagonal boron nitride (BN) and carbon (C). Doping with various atoms including light element
Externí odkaz:
https://doaj.org/article/ad36e0d446d4407aab350430a2920c65
Publikováno v:
Nanophotonics, Vol 13, Iss 4, Pp 443-455 (2024)
Upconversion photodynamic therapy (UC-PDT), which integrates upconversion nanoparticles (UCNPs) with photosensitizers (PSs), presents a promising advancement in the field of phototherapy. However, despite the extensive studies focused on the design a
Externí odkaz:
https://doaj.org/article/f2f619719341445dae5bc0d8e0946f0d
Publikováno v:
Journal of Materials Research and Technology, Vol 28, Iss , Pp 4199-4211 (2024)
Conducting polymer blend of poly ortho-anthranilic acid and poly ortho-phenylene diamine (PANPDA) doped with HCl was synthesized in an aqueous solution using ferric chloride as an oxidizing agent and sodium dodecyl sulfate as a template. This study e
Externí odkaz:
https://doaj.org/article/5ceaf22f4cba4be18c6c26bbf933576c
Autor:
Fatimah Bebe Mohamed Hussain, Sadia Sultan, Imene Bayach, Humera Naz, Gurmeet Kaur Surindar Singh, Syed Adnan Ali Shah, Kamran Ashraf, Fatimah Saleem, Jean-Frédéric Faizal Weber
Publikováno v:
Research Journal of Pharmacognosy, Vol 11, Iss 1, Pp 33-42 (2024)
Background and objectives: A tetrahydro anthraquinone derivative, 4-dehydroxyaltersolanol A, has been obtained from Nigrospora oryzae, which was isolated from Uncaria borneensis Havil as an endophytic fungus. This is a recently described compound who
Externí odkaz:
https://doaj.org/article/92d3f401714d424980b1204c59ca613e
Publikováno v:
Royal Society Open Science, Vol 11, Iss 5 (2024)
The possibility of the formation of glycine (Gly) from fundamental gas molecules in cold interstellar media was studied using quantum chemical methods, transition state theory and microcanonical molecular dynamics simulations with surface hopping dyn
Externí odkaz:
https://doaj.org/article/01797d2522794baabf994d206a71aff8
Publikováno v:
ESPOCH Congresses, Vol 3, Iss 1, Pp 75-95 (2023)
Abstract This work presents a theoretical exploration of modifying the volume and density of N 2 gas molecules so as to feed gas balloons and zeppelin airships for flying purposes. This research aims to develop a gas system with a lower density than
Externí odkaz:
https://doaj.org/article/a48b1d58803640b0bd6007e87e402937