A comparative DFT study of beryllium oxide (Be12O12) and boron nitride (B12N12) nanocages as potent drug delivery systems for allopurinol drug DOI
Mahmoud A. A. Ibrahim, Al‐shimaa S. M. Rady, Peter A. Sidhom

et al.

Chemical Physics Letters, Journal Year: 2024, Volume and Issue: 857, P. 141729 - 141729

Published: Nov. 1, 2024

Language: Английский

Exploring Tiopronin Adsorption on Pristine and Al/Ga-Doped Boron Nitride Nanoclusters: A DFT Approach for Enhanced Drug Delivery DOI

Ebtesam Khodayar,

Behnaz Abyaz, Morteza Zare

et al.

Journal of Molecular Graphics and Modelling, Journal Year: 2025, Volume and Issue: 137, P. 109002 - 109002

Published: March 4, 2025

Language: Английский

Citations

3
A density functional theory study on the adsorption of the β-Lapachone anti-cancer drug onto the MB11N12 (M = Au, Rh and Ru) nanoclusters as a drug delivery DOI
Mouhssin Boulbazine, Imane Djellala, Abdel‐Ghani Boudjahem

et al.

Journal of Molecular Graphics and Modelling, Journal Year: 2025, Volume and Issue: unknown, P. 109044 - 109044

Published: April 1, 2025

Language: Английский

Citations

1
DFT study of TM (Sc – Zn) modified B12N12 nanocage as sensor for N2O gas selective detection DOI
Natanael de Sousa Sousa,

Wellington Da Conceição Lobato Do Nascimento,

Adilson Luís Pereira Silva

et al.

Sensors and Actuators A Physical, Journal Year: 2024, Volume and Issue: 378, P. 115841 - 115841

Published: Aug. 30, 2024

Language: Английский

Citations

4
Understanding of the behavior of Al 8 P 8 double-nanoring for detecting alkenes and alkynes: a DFT insight DOI
Reza Ghiasi, Mohammad Reza Nikbakht

Phosphorus, sulfur, and silicon and the related elements, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 14

Published: March 21, 2025

Language: Английский

Citations

0
Transition metal doped graphdiyne like BN monolayer a promising 2D material for reusable SO2 gas with a high selectively DOI

Maher Ali Rusho,

Abdulrahman Qais Khaleel,

Prakash Kanjariya

et al.

Inorganic Chemistry Communications, Journal Year: 2025, Volume and Issue: unknown, P. 114554 - 114554

Published: April 1, 2025

Language: Английский

Citations

0
Adsorption of Favipiravir (T-705) and its Derivative (T-705-CN) on B12N12 Molecular Cage as Potential Drugs for Coronavirus DOI
Mohamed J. Saadh, Saade Abdalkareem Jasim,

M. Hanumanthayya

et al.

Russian Journal of Physical Chemistry B, Journal Year: 2025, Volume and Issue: 19(1), P. 155 - 170

Published: Jan. 1, 2025

Language: Английский

Citations

0
Adsorption of procarbazine anticancer drug over C24 and B12N12 nanocages: A comparative DFT study DOI Creative Commons
Christian A. Celaya,

Carmen Martínez del Sobral Sinitsyna,

Luis Felipe Hernández‐Ayala

et al.

Journal of Molecular Graphics and Modelling, Journal Year: 2025, Volume and Issue: unknown, P. 109087 - 109087

Published: May 1, 2025

Language: Английский

Citations

0
Revealing patterns in Be12O12-metal nanocages as a nitrosourea drug delivery system: DFT, SERS, solvent effects and the role of periods and groups DOI
Jamelah S. Al‐Otaibi, Fowzia S. Alamro,

Aljawhara H. Almugrin

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1236, P. 114604 - 114604

Published: April 16, 2024

Language: Английский

Citations

3
DFT Analysis of Structural, Energetic and Electronic Properties of Doped, Encapsulated, and Decorated First-Row Transition Metals on B12N12 Nanocage: Part 1 DOI
Natanael de Sousa Sousa, Adilson Luís Pereira Silva, Augusto César Azevedo Silva

et al.

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2024, Volume and Issue: 34(9), P. 4082 - 4099

Published: April 18, 2024

Language: Английский

Citations

3
Exploring the interaction of Cu-modified B12N12 nanocages for Favipiravir drug delivery using density functional theory study DOI
M. A. Matin, Joyanta K. Saha, Tapas Debnath

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: unknown, P. 125999 - 125999

Published: Sept. 1, 2024

Language: Английский

Citations

1