Structural, Electronic, and transport properties of ATcO3 (A = Ag, Au, Cd): A First-Principles study DOI
Saeed Ul Haq, Abbas Ali, Amir Sohail

et al.

Chemical Physics, Journal Year: 2024, Volume and Issue: unknown, P. 112595 - 112595

Published: Dec. 1, 2024

Language: Английский

First-Principles evaluation of Lead-Free X2NaIO6 (X=Sr, Ba) Double-Perovskite: For optoelectronic and solar cell applications DOI
Asima Aziz, Nazia Bibi,

Muhammad Usman

et al.

Chemical Physics, Journal Year: 2024, Volume and Issue: 586, P. 112405 - 112405

Published: Aug. 1, 2024

Language: Английский

Citations

9
A DFT investigation of Sc-based perovskite-type hydrides XScH3 (X = K, Na) for hydrogen storage application DOI

Huma Shabbir,

Muhammad Usman,

Jalil Ur Rehman

et al.

Journal of Computational Electronics, Journal Year: 2024, Volume and Issue: 23(6), P. 1238 - 1248

Published: Aug. 16, 2024

Language: Английский

Citations

5
Adsorption performance and fitting of thermal runaway gases in power batteries on CuO-doped SnS monolayer: A DFT study DOI

Jinjie Wang,

Xiyang Zhong, Yuan Zhang

et al.

Colloids and Surfaces A Physicochemical and Engineering Aspects, Journal Year: 2024, Volume and Issue: 698, P. 134584 - 134584

Published: June 22, 2024

Language: Английский

Citations

4
Comprehensive First-Principle Investigation of Sodium Protactinium Oxide (NaPaO3): Unraveling Structural, Electrical, Mechanical, and Thermodynamic Properties under Hydrostatic Pressure DOI Creative Commons

Md Hossen,

Istiak Ahmed Ovi, Md. Nazir Hossen

et al.

Physics Open, Journal Year: 2025, Volume and Issue: unknown, P. 100254 - 100254

Published: Jan. 1, 2025

Language: Английский

Citations

0
Exploration of Na-based NaXO3 (X = Ge, Si) oxide-perovskites: A density functional theory study DOI
Nazia Bibi, Muhammad Usman,

Ruyhan

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1240, P. 114842 - 114842

Published: Sept. 1, 2024

Language: Английский

Citations

3
Predictions on new Cu-based ABO3 (A=Cu and B=Lu, Y) oxide-perovskite for energy storage and optoelectronic applications: A DFT study DOI
Nazia Bibi,

Muhammad Usman,

Shahzadi Noreen

et al.

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 185, P. 109001 - 109001

Published: Oct. 12, 2024

Language: Английский

Citations

1
A theoretical investigation of ABO3 (A=Na and B = Ti, In) perovskites for solar cell and optoelectronic applications DOI
Nazia Bibi, Muhammad Usman,

Ruyhan

et al.

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 186, P. 109047 - 109047

Published: Oct. 28, 2024

Language: Английский

Citations

1
Comparison of Microwave-assisted Synthesis and Steglich Thioesterification for the Modification of Nanotubes DOI
Mehmet Aslan, Ümit Çalışır, Baki Çiçek

et al.

Current Organic Chemistry, Journal Year: 2024, Volume and Issue: 29(2), P. 144 - 152

Published: Aug. 15, 2024

: Organo-modified carbon nanotubes have recently gained the interest of many research groups. The potential for applying a new generation organo-modified in technological fields reveals importance covalent modifications on nanotubes. In this study, using microwave synthesis method, multi-walled nanotube (MWCNT) thiophenol derivatives were obtained with thioesterification reaction. For purpose, MWCNT-COOH was from MWCNT by oxidation, and MWCNT-COCl synthesized MWCNT-COOH. MWCNT-CO-S- (ortho/meta/para-methyl/methoxy-phenyl) (MA1-MA6) compounds through both methods starting Steglich ester reaction Products characterized Fourier Transform- Infrared Spectroscopy (FTIR), Nuclear Magnetic Resonance (NMR), Thermogravimetric Analysis (TGA), Transmission Electron (TEM) methods. Furthermore, step numbers, times, temperatures molecules, MA1-MA6, compared. esterification found to be most effective technique creating these compounds. photoluminescent characteristics MWCNT, MWCNT-COOH, MA1-MA6 examined. intensity photoluminescence (PL) vary location functional group. It detected that MA2 compound had highest (6.9x102 a.u.), while MA1 secondhighest a.u.). radiated at low wavelengths 475- 490 nm high PL values. Possible transitions n→π* transitions, values because oxygen atom methoxy is expected materials will find use imaging devices operating temperatures, particularly structures containing groups exhibit favourable properties.

Language: Английский

Citations

0
Effects of pressure on the structural, electronic, and elastic properties of superconductor material with perovskite structure YBa2Cu3O7: insights from ab initio calculation DOI
Ahmed Abou El Hassan, A. Labrag, Mustapha Bghour

et al.

The European Physical Journal B, Journal Year: 2024, Volume and Issue: 97(10)

Published: Oct. 1, 2024

Language: Английский

Citations

0
Structural, Electronic, and transport properties of ATcO3 (A = Ag, Au, Cd): A First-Principles study DOI
Saeed Ul Haq, Abbas Ali, Amir Sohail

et al.

Chemical Physics, Journal Year: 2024, Volume and Issue: unknown, P. 112595 - 112595

Published: Dec. 1, 2024

Language: Английский

Citations

0