Engineering the structure of MoSe2 monolayers by Irn (n = 1–3) clusters for enhancing the detection of nicotine and trimethylamine molecules: a theoretical study DOI

Farag M. A. Altalbawy,

Mohammed Ayad Alboreadi,

Mamata Chahar

и другие.

Structural Chemistry, Год журнала: 2024, Номер unknown

Опубликована: Дек. 13, 2024

Язык: Английский

Phosphoborane nanotube as a sensing material towards benzaldehyde and benzoic acid – a DFT study DOI

Rajamahanthi Tejaswini,

V. Nagarajan,

R. Chandiramouli

и другие.

Structural Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Апрель 8, 2025

Язык: Английский

Процитировано

0
Unveiling of Bio-Inspired Synthesis, Characterization, DFT calculations, Molecular Modeling of Silver (Ag/Ag2O) Nanocomposite: A Promising Sustainable Material against Human breast Cancer DOI Creative Commons

R. Kavitha,

M. Srinivas,

Prashantha Karunakar

и другие.

Tetrahedron Green Chem, Год журнала: 2025, Номер unknown, С. 100078 - 100078

Опубликована: Апрель 1, 2025

Язык: Английский

Процитировано

0
Insights into bismuthene and antimonene as cisplatin drug carriers: A theoretical comparative investigation DOI

Swera Khalid,

Sawera Ramzan,

Saleh S. Alarfaji

и другие.

Chemical Physics, Год журнала: 2024, Номер unknown, С. 112460 - 112460

Опубликована: Сен. 1, 2024

Язык: Английский

Процитировано

2
−DFT study of the adsorption of temozolamide anticancer drugs on the TM-adsorbed WSe2 nanocarriers: Applications to drug delivery systems DOI
Farag M. A. Altalbawy,

Uday Abdul‐Reda Hussein,

Shelesh krishna saraswat

и другие.

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1243, С. 114974 - 114974

Опубликована: Ноя. 9, 2024

Язык: Английский

Процитировано

2
Adsorption and evolution of N2 molecules over ZnO monolayer: a combined DFT and kinetic Monte-Carlo insight DOI Creative Commons
Sulagna Ghosh, Palash Nath, Dirtha Sanyal

и другие.

Adsorption, Год журнала: 2024, Номер 30(8), С. 2255 - 2265

Опубликована: Окт. 23, 2024

Abstract A large surface area, wide band gap, and unique bonding property between Zn O atoms make the hexagonal ZnO monolayer attractive as a gas sensor. In present work, adsorption evolution of nitrogen (N 2 ) molecules over have been studied using two different theoretical methods: van der Waals density functional theory (vdW-DFT) kinetic Monte-Carlo (kMC) simulation. The diffusion (hopping surface) energy N molecule has calculated considering sites substrate revPBE-vdW functional. Bader charge, electron localization function analysis, states structure plotting used to understand mechanism. Lateral repulsive interaction limits maximum packing number within one ring. output vdW-DFT calculation fed kMC code predict rate adsorption, desorption, diffusion, along with overall coverage at temperatures pressures. Finally, change in predicted increase layer number.

Язык: Английский

Процитировано

1
Aun nanocluster decorated arsenene heterostructures as effective sensing platform for caffeine and nicotine molecules detection: a DFT study DOI
Farag M. A. Altalbawy,

Ahmed Abd Al-Sattar Dawood,

Subhash Chandra

и другие.

Structural Chemistry, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 20, 2024

Язык: Английский

Процитировано

0
Favorable adsorption and sensing properties of the HfS2 monolayer upon H2S and SOF2 gases by Pt-doping: A first-principles study DOI
Fu Li, Hailong Wu, Hao Cui

и другие.

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1244, С. 115031 - 115031

Опубликована: Дек. 5, 2024

Язык: Английский

Процитировано

0
Engineering the structure of MoSe2 monolayers by Irn (n = 1–3) clusters for enhancing the detection of nicotine and trimethylamine molecules: a theoretical study DOI

Farag M. A. Altalbawy,

Mohammed Ayad Alboreadi,

Mamata Chahar

и другие.

Structural Chemistry, Год журнала: 2024, Номер unknown

Опубликована: Дек. 13, 2024

Язык: Английский

Процитировано

0