Prediction of new 2D Hf2Br2N2 monolayer as a promising candidate for photovoltaic applications

AOM Almayyali, HR Jappor - Materials Chemistry and Physics, 2023‏ - Elsevier
In the present work, the structural and optoelectronic properties of pristine and strained
hexagonal Hf 2 Br 2 N 2 monolayer have been investigated using the first-principles …

A unique hybridization route to access hydrazylnaphthalimidols as novel structural scaffolds of multitargeting broad-spectrum antifungal candidates

JX Wang, PL Zhang, L Gopala, JS Lv… - Journal of Medicinal …, 2024‏ - ACS Publications
This study developed a class of novel structural antifungal hydrazylnaphthalimidols (HNs)
with multitargeting broad-spectrum potential via multicomponent hybridization to confront …

Anticancer drugs delivery and adsorption computations in pure and Stone–Wales defect armchair graphene nanoribbons

AM Khudhair, A Ben Ahmed - Optical and Quantum Electronics, 2023‏ - Springer
In this study, armchair graphene nanoribbons (AGNRs) and AGNRs Stone–Wales defects-
based delivery nanomaterials were developed via QuantumATK and used to deliver four …

Investigation of transition metals (Ag, Au, Pd, Pt and Ru)-doped boron nitride nanocarrier for drug delivery process of favipiravir: An intuition from DFT

MA Matin, M Alauddin, MM Islam - Journal of Molecular Liquids, 2024‏ - Elsevier
The scientific community is keenly interested in develo** efficient drug delivery systems
using B 12 N 12, particularly for carrying anti-influenza drugs like Favipiravir (FAV) against …

Investigating the drug carrying ability of Al and Ga doped B12N12 nanocages for 5-fluorouracil based on DFT

SQ Wu, L Li, QQ Liang, HX Gao, DY Hu… - New Journal of …, 2023‏ - pubs.rsc.org
In order to improve the therapeutic efficacy and enhance targeted delivery of the 5-
fluorouracil (5Fu) anticancer drug, a kind of potential carrier MB11N12 (M= B, Al, Ga) …

A DFT study of sulforaphane adsorbed on M12O12 (M= Be, Mg and Ca) nanocages

SQ Wu, L Li, QQ Liang, HX Gao, TY Tang… - Materials Today …, 2024‏ - Elsevier
To find an effective drug delivery system, the adsorption properties of sulforaphane (SF)
drug on M12O12 (M= Be, Mg and Ca) nanocages were studied by using density functional …

Theoretical study on the adsorption of sulforaphane on B 12 N 12-related nanocages based on density functional theory

SQ Wu, L Li, QQ Liang, HX Gao, TY Tang… - New Journal of …, 2023‏ - pubs.rsc.org
The treatment of cancer has always been a challenging problem in the medical community.
In this paper, based on density functional theory (DFT), B12N12 nanocage was studied as …

Exploring the interaction of Cu-modified B12N12 nanocages for Favipiravir drug delivery using density functional theory study

MA Matin, JK Saha, T Debnath, J Jang - Journal of Molecular Liquids, 2024‏ - Elsevier
Drug delivery has become a pivotal strategy in medical research, aiming for precise delivery
near cells while minimizing unwanted effects. In this study, we have used density functional …

Study on spectral properties of butyl hydroxytoluene: experiment and theoretical calculation

L Li, LM Lu, SQ Wu, DY Hu, TY Tang… - Inorganic Chemistry …, 2023‏ - Elsevier
Butylated Hydroxytoluene (BHT) is the most commonly used antioxidant in life. In this paper,
based on density functional theory (DFT), the geometric properties and infrared spectra of …

Syntéza ligandu na bázi 4, 9-disubstituovaného diamantanu a studium jeho supramolekulárních vlastností

J Navrátil - 2022‏ - digilib.k.utb.cz
Mezi často zkoumané supramolekulární komplexy typu hostitel-host v oblasti
supramolekulární chemie se řadí ty, ve kterých v roli hostitelských molekul vystupují …