[HTML][HTML] Yttrium-and zirconium-decorated Mg 12 O 12–X (X= Y, Zr) nanoclusters as sensors for diazomethane (CH 2 N 2) gas
Diazomethane (CH2N2) presents a notable hazard as a respiratory irritant, resulting in
various adverse effects upon exposure. Consequently, there has been increasing concern in …
various adverse effects upon exposure. Consequently, there has been increasing concern in …
Elucidation of collagen amino acid interactions with metals (B, Ni) encapsulated graphene/PEDOT material: insight from DFT calculations and MD simulation
Collagen amino acids play a pivotal role as essential building blocks within diverse
biological structures. Exploring their interactions with composite materials holds the potential …
biological structures. Exploring their interactions with composite materials holds the potential …
[HTML][HTML] Metals (B, Ni) encapsulation of graphene/PEDOT hybrid materials for gas sensing applications: a computational study
Recent attention has been directed towards the role of greenhouse gases, including
methane (CH 4), carbon dioxide (CO 2), and ammonia (NH 3), in driving climate change and …
methane (CH 4), carbon dioxide (CO 2), and ammonia (NH 3), in driving climate change and …
Computational study of the interaction of metal ions (Na+, K+, Mg2+, Ca2+, and Al3+) with Quercetin and its antioxidant properties
In recent years, the chelation between quercetin and transition metals has attracted much
attention because the complexes formed have higher antioxidant and medicinal activities …
attention because the complexes formed have higher antioxidant and medicinal activities …
[HTML][HTML] Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene …
C Ngwang, F Majoumo-Mbe, EN Nfor, M Akongwi… - Chemical Physics …, 2023 - Elsevier
Abstract Co (II), Cu (II), and Ni (II) quinolyl Schiff base complexes of (E)-1-(quinolin-2-yl)-N-
(quinolin-8yl) methan-imine and (E)-2-((quinolin-8-ylimino) methyl) quinolin-8-ol that were …
(quinolin-8yl) methan-imine and (E)-2-((quinolin-8-ylimino) methyl) quinolin-8-ol that were …
[HTML][HTML] Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n= 1–4)
Despite the fact that n-corannulene oligomers (n= 1–4) have a variety of electronic and
optical properties, including the ability to be tuned and the potential to be used as light …
optical properties, including the ability to be tuned and the potential to be used as light …
[HTML][HTML] Antilymphoma activities of benzo bisthiazole derivative by molecular docking, impact of solvation, quantum chemical study, and spectroscopic (FT-IR, UV …
Lymphoma, a type of cancer that affects the lymphatic system—an essential element of the
body's immune defense—has captured increased interest from modern researchers. This …
body's immune defense—has captured increased interest from modern researchers. This …
Spectral (FT-IR, NMR, UV) characterization, DFT studies, and molecular docking of hydrazine derivatives as antiviral agent for yellow fever (YFV)
Yellow fever virus continues to break out and claim lives in Africa and South America despite
the availability of a vaccine. Furthermore, there are reports of neurological and multiorgan …
the availability of a vaccine. Furthermore, there are reports of neurological and multiorgan …
[HTML][HTML] Investigation of substituent effects on the electronic structure and antiviral activity of favipiravir derivatives for Covid-19 treatment using DFT and molecular …
In this study, Density-functional theory/Time-dependent density-functional theory
(DFT/TDDFT) and Molecular docking method was used to investigate the effect of methyl …
(DFT/TDDFT) and Molecular docking method was used to investigate the effect of methyl …
Efficient synthesis, crystal structure, Hirshfeld surface analysis, biological evaluation, DFT calculations and Docking study of pyrano [4, 3-b] pyran derivatives
Y Zine, MA Dems, R Boulcina, A Boudjada… - Journal of Molecular …, 2024 - Elsevier
In this work we describe a simple and rapid method for the synthesis of a series of pyrano [4,
3-b] pyran derivatives by a three-component reaction between 4‑hydroxy-6-methylpyran-2 …
3-b] pyran derivatives by a three-component reaction between 4‑hydroxy-6-methylpyran-2 …