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)

Ab-initio study of Nb-based complex materials: A new class of materials for optoelectronic applications. - Zeesham Abbas; Kisa Fatima; Syed Hassan Abbas Jaffery; Asif Ali; Hafiz Hamid Raza; Shabbir Muhammad; H. Algarni; Sajjad Hussain; Jongwan Jung (J. Comput. Sci., 2022)

Investigation of dual inhibition of antibacterial and antiarthritic drug candidates using combined approach including molecular dynamics, docking and quantum chemical methods. - Shabbir Muhammad; Amina Faiz; Shamsa Bibi; Shafiq Ur Rehman; Mohammad Y. Alshahrani (Comput. Biol. Chem., 2024)

Computational prediction for designing novel ketonic derivatives as potential inhibitors for breast cancer: A trade-off between drug likeness and inhibition potency. - Shabbir Muhammad; Nimra Zahir; Shamsa Bibi; Mohammad Y. Alshahrani; Shafiq Urréhman; Aijaz Rasool Chaudhry; Fatima Sarwar; Muhammad Imran Tousif (Comput. Biol. Chem., 2024)

In-silico discovery of efficient second-generation drug derivatives with enhanced antihistamine potency and selectivity. - Mohammad Y. Alshahrani; Ariha Zaid; Muath Suliman; Shamsa Bibi; Shabbir Muhammad; Shafiq Urréhman (Comput. Biol. Chem., 2025)

The exploring AI-generated pyrazalone derivatives as antifungal agents: Bringing together molecular docking and quantum chemical approaches. - Muath Suliman; Aqsa Laraib; Shamsa Bibi; Shimmaa Mansour Moustafa Mohamed; Mohammad Y. Alshahrani; Shabbir Muhammad (Comput. Biol. Chem., 2025)