Keyword:DFT

Publications
Structural, Mechanical, and Electronic Properties of the Oxide Perovskite XNpO3 (X=Eu and Gd): a DFT Study Youssef Didi, Soufiane Bahhar, Abdelilah Rjeb, Abdellah Tahiri and Mohamed Naji EasyChair Preprint 11992
Synthesis, Characterization ,Theoretical Study and Inhibitory Activity of Schiff Bases Ligands on Beta-Lactamases. Zakia Messasma, Djouhra Aggoun and Yasmina Ouennoughi EasyChair Preprint 8022
Structural, Electronic and Optical Properties of MgH2, CaH2 for Hydrogen Storage Materials: First principles study Muhammad Irfan and Sikander Azam EasyChair Preprint 2776
First-principles Calculations of Optoelectronic Properties of Sn1-xInxA (A= S and Se) for Solar Cell Applications Zeesham Abbas, Sabeen Munaf, Sikander Azam, Muhammad Abubakar and Muhammad Irfan EasyChair Preprint 2748
A Comprehensive Study on Electronic Structure and Optical Properties of the A3(SF)2(a=Hg, Pb) Salman Khan, Sikander Azam, Muhammad Irfan, Muhammad Farooq Nasir and Amin Ur Rahman EasyChair Preprint 2739