Shafaat Hussain Mirza

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

Inorganic Chemistry, Engineering, Coordination Complex +8

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 · 77 citations

Crystal Structure, Engineering, Biochemistry +8

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

Materials Science, Materials Engineering, Magnetic Properties +9

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 · 29 citations

Materials Science, Hydrostatic Pressure, Essential Physical Properties +11

Boosting the performance of PBDB-T/ITIC based organic solar cell: A theoretical analysis utilizing SCAPS-1D

Muhammad Muzammil, Khan Naik Naam, Muhammad Fareed et al. · Chemical Physics Impact · 2023 · 26 citations · Full text