First principle study of the optoelectronic properties of pyrazinamide drug

Author:

Rahnamaye Aliabad H. A.,Azadparvar Maliheh,Mahdavi Behnam,Golestani R.,Khalid Muhammad,Choopani Z.

Publisher

Springer Science and Business Media LLC

Subject

Electrical and Electronic Engineering,Atomic and Molecular Physics, and Optics,Electronic, Optical and Magnetic Materials

Reference64 articles.

1. Agdaa, F., Sadkib, H., Zgouc, H., Bennanib, M.N., Taleba, M., Hamidid, M., Bouachrinee, M.: New organic materials based on TTF-pyrazine for photovoltaic applications: Quantum chemical investigations. J. Comput. Methods Mol. Des. 4(3), 52–60 (2014)

2. Aliabad, H. A., Rahnamaye, M., Iftikhar Ahmad, G., Saeed, M. A.: Ab initio calculations of structural, optical and thermoelectric properties for CoSb3 and ACo4Sb12 (A= La, Tl and Y) compounds. Comput. Mater. Sci. 65, 509–519 (2012).

3. Al-Otaibi, J.S., Mary, Y.S., Mary, Y.S., Panicker, C.Y., Thomas, R.: Cocrystals of pyrazinamide with p-toluenesulfonic and ferulic acids: DFT investigations and molecular docking studies. J. Mol. Struct. 1175, 916–926 (2019)

4. Al-Otaibi, J.S., et al.: Hybrid and bioactive cocrystals of pyrazinamide with hydroxybenzoic acids: detailed study of structure, spectroscopic characteristics, other potential applications and noncovalent interactions using SAPT. J. Mol. Struct. 1202, 127316 (2020)

5. Ammouchi, N., et al.: DFT computations and molecular dynamics investigations on conformers of some pyrazinamide derivatives as corrosion inhibitors for aluminum. J. Mol. Liq. 300, 112309 (2020)

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