The Computational Sciences and Molecular Simulation (CSMS) Centre at the University of Warith Al-Anbiyaa (UOWA) has swiftly emerged as a leading force in research excellence, producing a remarkable portfolio of over 19 high-impact publications between 2023–2025. These studies span critical fields including anti-cancer drug discovery, optoelectronics, clean energy materials, and environmental sensing, showcasing the region’s first serious contribution to computational chemistry and molecular simulation. Published in top-tier journals such as Journal of Molecular Structure, Materials Science in Semiconductor Processing, RSC Advances, and Dalton Transactions, this body of work highlights the Centre’s commitment to cutting-edge, simulation-driven scientific advancement. Beyond academic achievement, these publications demonstrate how strategic digital science can accelerate healthcare innovation, renewable energy research, and sustainable development in the region, solidifying CSMS and UOWA’s role as catalysts for Iraq’s scientific renaissance.

• Publications

• Anti-breast cancer potential of new indole derivatives: Synthesis, in-silico study, and cytotoxicity evaluation on MCF-7 cells
• A comprehensive analysis of the structural, phonon, electronic, mechanical, optical, and thermophysical properties
• Computational insights into the physico-chemical properties of pure and single-atom copper–indium sub-nanometre clusters: a DFT-genetic algorithm approach
• Study on pressure-induced band gap modulation and physical properties of direct band gap Ca3NX3 (X= Cl, Br) for optoelectronic and thermoelectric applications
• A comprehensive analysis of structural, electronic, optical, mechanical, thermodynamic, and thermoelectric properties of direct band gap Sr3BF3 (B= As, Sb) photovoltaic
• Investigation of the physical properties and pressure-induced band gap tuning of Sr3ZBr3 (Z= As, Sb) for optoelectronic and thermoelectric applications: A DFT-GGA and mBJ studies
• Insights into the pressure-dependent physical properties of cubic Ca3MF3 (M= As and Sb): First-principles calculations
• Indium‐Catalyzed Direct Amidation Reaction of Carboxylic Acids and In Silico Study for Screening the Activity of Potential Therapeutics of the Synthesized Products
• Synthesis, molecular docking, and anti-breast cancer study of 1-H-indol-3-Carbohydrazide and their derivatives
• Computational analysis of CdS monolayer nanosheets for gas-sensing applications
• Ga-doped AlN monolayer nano-sheets as promising materials for environmental sensing applications
• Global minima and structural properties of AuFe nanoalloys from a Mexican Enhanced Genetic Algorithm-based Density Functional Theory
• Synthesis and supramolecular chemistry of AuI complexes involving bidentate imidazole-2-thione ligands
• The role of the radical tetrazine bridging ligand in spin-only magnetic coupling in complex dimers
• Efficient amide bond formation via tropylium ion organocatalysis
• Magnetic Exchange Coupling in Macrocyclic Cobalt (II) Complexes: The Influence of Bridging Ligands and Choice of the Computational Methodologies
• Synthesis, structural studies and computational evaluations of cyclophanes incorporating imidazole-2-selones
• Calix[4]crowns with perfluoroalkylsulfonylcarboxamide functions: a complexation approach for heavy group 2 metal ions