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

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1244, P. 115031 - 115031

Published: Dec. 5, 2024

Language: Английский

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

1
Superprismane carbon network as a sensing element for naphthylamine and toluidine molecules based on first-principles perspectives DOI

M. S. V. Naga Jyothi,

V. Nagarajan,

R. Chandiramouli

et al.

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

Published: Jan. 28, 2025

Language: Английский

Citations

1
First principles studies on the interaction properties of anthracene, fluoranthene, and phenanthrene on hydrogenated TE-C36 carbon network DOI

M. S. V. Naga Jyothi,

V. Nagarajan,

R. Chandiramouli

et al.

Structural Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 18, 2024

Language: Английский

Citations

7
Molecular adsorption of chloromethane and vinyl chloride on square lattice net phosphorene – 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. 114996 - 114996

Published: Nov. 1, 2024

Language: Английский

Citations

6
First-principles calculations to investigate thermodynamic, mechanical and electronic properties of Penta-C72 carbon under pressure effect DOI

P. Arjun,

V. Nagarajan,

R. Chandiramouli

et al.

Molecular Physics, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 9, 2024

The current work explores the mechanical characteristics, band structure modifications, elastic constant changes, and anisotropy of carbon allotrope Penta-C72 at high pressure. First-principles simulations were used to analyse structural features, stability, electronic, mechanical, thermodynamic properties Penta-C72, a metastable sp3-bonded made up pentagons joined by bridge-like connections. dynamical stability under pressure is confirmed using formation energy, phonon maps, properties. Besides, Born's criterion fulfilled based on constants indicating its stability. Also, anisotropic behaviour shown material. Using Reuss, Voigt, Hill approximations, moduli computed, including bulk modulus (K), shear (G), Young's (E). exhibits rise in with increasing This investigation changes gap upon variation It observed that there transition from semiconducting metallic property above 10 GPa. Beyond GPa, material behaviour. study emphasizes Penta-C72's exceptional directional anisotropy, customisable electronic characteristics make it strong contender for various engineering applications.

Language: Английский

Citations

4
First-principles calculations on the mechanical, electronic and thermodynamic properties of t-C88 carbon allotrope under high pressure DOI

P. Arjun,

V. Nagarajan,

R. Chandiramouli

et al.

Physica B Condensed Matter, Journal Year: 2024, Volume and Issue: unknown, P. 416748 - 416748

Published: Nov. 1, 2024

Language: Английский

Citations

4
Aldehyde adsorption studies on α‑arsenic phosphorus monolayer – A first-principles investigation DOI

M. Vijay Balaji,

V. Nagarajan,

R. Chandiramouli

et al.

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115162 - 115162

Published: March 1, 2025

Language: Английский

Citations

0
Enhanced sensitivity in bromochlorodifluoromethane detection: a comparative study of B12N12 and B12P12 nanocages DOI

Ayesha Abrar,

Qazi Muhammad Ahmed,

Farrah Arshad

et al.

Adsorption, Journal Year: 2025, Volume and Issue: 31(4)

Published: March 27, 2025

Language: Английский

Citations

0
Adsorption attributes of β-phosphoborophane nanosheets towards some vapors emitted from cosmetics—a first-principles study DOI
V. Nagarajan,

B Lakshitaa,

R. Chandiramouli

et al.

Journal of Molecular Modeling, Journal Year: 2025, Volume and Issue: 31(5)

Published: April 3, 2025

Language: Английский

Citations

0