Quantum chemical exploration of B2C2N2 nanosheet as anticancer drug delivery substrate DOI
Naveen Kosar,

Maira Amjad,

Mohammad Z. Ahmed

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1241, P. 114847 - 114847

Published: Sept. 4, 2024

Language: Английский

Adsorption of SF6 decomposition gases (H2S, SO2 and SOF2) on TM (Pd and Pt) modified monolayer ZrS2: A DFT study DOI

Sirun Tan,

Maoqiang Bi,

Shaolan Lei

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1236, P. 114586 - 114586

Published: April 1, 2024

Language: Английский

Citations

21
Allethrin and tetramethrin molecular adsorption on novel phosphoaluminane nanosheet based on first-principles investigation DOI

V. Nagarajan,

K. Subhathra,

R. Chandiramouli

et al.

Chemical Physics Letters, Journal Year: 2024, Volume and Issue: 855, P. 141563 - 141563

Published: Aug. 23, 2024

Language: Английский

Citations

18
Nitromethane and dimethylformamide air pollutant detection using arsenborane nanotube based on first-principles study DOI

V. Nagarajan,

R. Chandiramouli

Chemical Physics Letters, Journal Year: 2025, Volume and Issue: unknown, P. 141910 - 141910

Published: Jan. 1, 2025

Language: Английский

Citations

3
Molecular adsorption studies of dimethylamine and trimethylamine on beta antimonide phosphorus nanotube—a first-principles perspective DOI Creative Commons

M. Vijay Balaji,

R. Chandiramouli,

V. Nagarajan

et al.

Structural Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 3, 2025

Language: Английский

Citations

2
Molecular adsorption of butene isomers on hydrogenated fullerite C24 nanosheets based on first-principles study DOI
V. Nagarajan,

Rajamahanthi Tejaswini,

R. Chandiramouli

et al.

Molecular Physics, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 7, 2025

Cis-2-butene and trans-2-butene are highly flammable hazardous vapours that commonly evolved in the production of various chemicals, such as plastics, rubbers, resins. In this research work, we used hydrogenated fullerite C24 nanosheets a sensing material to detect cis-2-butene trans-2-butene. Firstly, structural firmness is studied through cohesive formation energy. Furthermore, PDOS maps energy band structures utilised comprehend electronic properties base material. The gap has been calculated be 2.785 eV. By analysing adsorption energy, Mulliken charge transfer, relative variations, can understand isomers on energies ranging from – 0.256 1.752 eV confirm both physically adsorbed C24. Altogether, results conclude could vicinity.

Language: Английский

Citations

2
Diethylbenzene and ethyltoluene adsorption studies on novel beta antimonide phosphorus nanosheets—a first-principle study DOI

M. Vijay Balaji,

R. Chandiramouli,

V. Nagarajan

et al.

Journal of Molecular Modeling, Journal Year: 2024, Volume and Issue: 30(7)

Published: June 17, 2024

Language: Английский

Citations

15
Trichloroethylene and tetrachloroethylene adsorption studies on α-antimony phosphorous nanosheets – A first-principles study DOI

V. Nagarajan,

R. Bhuvaneswari,

R. Chandiramouli

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: unknown, P. 114861 - 114861

Published: Sept. 1, 2024

Language: Английский

Citations

15
Adsorption properties of β-antimonene towards dioxane vapours – A first-principles study DOI

M. Dhanabalan,

V. Nagarajan,

R. Chandiramouli

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1239, P. 114778 - 114778

Published: July 20, 2024

Language: Английский

Citations

12
Hex-star phosphorene nanosheets as sequencing material for DNA/RNA strands – A first-principles investigation DOI

V. Nagarajan,

N. Reseeka,

R. Chandiramouli

et al.

Journal of Molecular Graphics and Modelling, Journal Year: 2024, Volume and Issue: 132, P. 108845 - 108845

Published: Aug. 9, 2024

Language: Английский

Citations

12
Adsorption of butyric acid and butyl acetate on arsenaluminane nanosheets based on first-principles study DOI

M.S. Jyothi,

V. Nagarajan,

R. Chandiramouli

et al.

Adsorption, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 21, 2024

Language: Английский

Citations

10