How does hybrid bridging core modification enhance the nonlinear optical properties in donor-π-acceptor configuration? A case study of dinitrophenol derivatives. - Shabbir Muhammad; Ahmad Irfan; Mohd Shkir; Aijaz Rasool Chaudhry; Abul Kalam; Salem AlFaify; Abdullah G. Al-Sehemi; A. E. Al-Salami; I. S. Yahia; Hong-Liang Xu; Zhongmin Su (J. Comput. Chem., 2015)

Computational investigation of pyrazinamide drugs and its transition metal complexes using a DFT approach. - Muhammad Sanwal Khan; Nasir Maha; Maira Riaz; Tahira Yasmin; Ahmad Irfan; Muhammad Asim Raza Basra (J. Comput. Chem., 2024)

A systematic first-principles investigation of the structural, electronic, mechanical, optical, and thermodynamic properties of Half-Heusler ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) for spintronics and optoelectronics applications. - Md. Tarekuzzaman; Mohammad Hasin Ishraq; Md. Atikur Rahman; Ahmad Irfan; Md. Zillur Rahman; Mist. Shamima Akter; Sumaya Abedin; M. A. Rayhan; Md. Rasheduzzaman; M. Moazzam Hossen; Md. Zahid Hasan (J. Comput. Chem., 2024)