Shafaat Hussain Mirza

DFT and single crystal analysis of the pyrimethamine-based novel co-crystal salt: 2,4-diamino-5-(4-chloro-phenyl)-6-ethylpyrimidin-1-ium:4-hydroxybenzoate:methanol:hydrate (1:1:1:1) (DEHMH)

Muhammad Ashfaq, Muhammad Nawaz Tahir, Aleksey E. Kuznetsov et al. · Journal of Molecular Structure · 2019 · 79 citations

Natural Sciences, Chemistry, Materials Science +14

Synthesis, single crystal analysis and DFT based computational studies of 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrim idin-1-ium 3,4,5-trihydroxybenzoate -methanol (DETM)

Muhammad Nawaz Tahir, Shafaat Hussain Mirza, Muhammad Khalid et al. · Journal of Molecular Structure · 2018 · 78 citations · Full text

Natural Sciences, Chemistry, Materials Science +8

Exploring the impact of hydrostatic pressure on the essential physical properties of BaTiO3 perovskite: A first principles quantum investigation and prospects for optoelectronic and thermoelectric applications

Naqash Hussain Malik, Shafaat Hussain Mirza, Sikander Azam et al. · Physica B Condensed Matter · 2024 · 33 citations

Natural Sciences, Materials Science, Physics +17

Enlightening the impact of TM doping on structural, electronic and magnetic properties of ceria for ReRAM applications: a GGA + U study

Shafaat Hussain Mirza, Sikander Azam, Zeesham Abbas et al. · Chemical Papers · 2023 · 29 citations

Natural Sciences, Materials Engineering, Materials Science +14

From wide band gap semiconductor to visible light responsive material: The role of Li in K2PdO2

Muhammad Jawad, Amin Ur Rahman, Shafaat Hussain Mirza et al. · Chemical Physics · 2024 · 25 citations

Natural Sciences, Materials Science, Physics +14