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.

• Rehab G Abood, Heider A Abdulhussein, Sabah Abbas, Ahmed A Majed, Ahmed Adnan Al-Khafagi, Ayat Adil, Tahseen A Alsalim; Anti-breast cancer potential of new indole derivatives: Synthesis, in-silico study, and cytotoxicity evaluation on MCF-7 cells, Journal of Molecular Structure, 1326, 141176, 2025.

Link: https://www.sciencedirect.com/science/article/abs/pii/S0022286024036810 

• Heider A Abdulhussein, Md Adil Hossain, Asif Hosen, Diana Dahliah, Mohammed S Abu-Jafar, Amine Harbi, Redi Kristian Pingak, M Moutaabbid, Istiak Ahmed Ovi, Md Riazul Islam, Md Kaab Bin Hossen; A comprehensive analysis of the structural, phonon, electronic, mechanical, optical, and thermophysical properties of cubic Ca3SbX3 (X= Cl, Br): DFT-GGA and mBJ studies, Materials Science in Semiconductor Processing, 187, 109133, 2025.

Link: https://www.sciencedirect.com/science/article/abs/pii/S1369800124010291

• Norah O Alotaibi, Heider A Abdulhussein, Shatha M Alamri, Noorhan Ali Hamza, Abbas H Abo Nasria; Computational insights into the physico-chemical properties of pure and single-atom copper–indium sub-nanometre clusters: a DFT-genetic algorithm approach, RSC advances, 15, 5856-5875, 2025.

Link: https://pubs.rsc.org/en/content/articlehtml/2025/ra/d4ra07404a 

• Maruf Al Yeamin, Asif Hosen, Md Adil Hossain, Heider A Abdulhussein, Redi Kristian Pingak, Sheikh Joifullah, Waqed H Hassan, Mohammed S Abu-Jafar, Tesfaye Abebe Geleta; Study on pressure-induced band gap modulation and physical properties of direct band gap Ca3NX3 (X= Cl, Br) for optoelectronic and thermoelectric applications, Surfaces and Interfaces, 56, 105559, 2025.

Link: https://www.sciencedirect.com/science/article/pii/S2468023024017140

• Muneef Hasan, Adil Hossain, Heider A Abdulhussein, Abdullah Al Shadi, Bijoy Sorker, Ahmed Adnan Al-Khafagi, Redi Kristian Pingak, Diana Dahliah, Mohammed S Abu-Jafar, Asif Hosen; A comprehensive analysis of structural, electronic, optical, mechanical, thermodynamic, and thermoelectric properties of direct band gap Sr3BF3 (B= As, Sb) photovoltaic, Inorganic Chemistry Communications, 171, 113607, 2025.

Link: https://www.sciencedirect.com/science/article/pii/S1387700324015971

• Md Adil Hossain, Asif Hosen, Heider A Abdulhussein, Ahmad A Mousa, Md Muneef Hasan, Istiak Ahmed Ovi, Md Riazul Islam, Redi Kristian Pingak, Mohammed S Abu-Jafar; 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, Results in Engineering, 24, 103340, 2024.

Link: https://www.sciencedirect.com/science/article/pii/S2590123024015937 

• Md Adil Hossain, Ali A Sabi, Heider A Abdulhussein, Ahmad A Mousa, Mohammed S Abu-Jafar, Redi Kristian Pingak, Abbas H Abo Nasria, Waqed H Hassan, Noorhan F AlShaikh Mohammad, Asif Hosen; Insights into the pressure-dependent physical properties of cubic Ca3MF3 (M= As and Sb): First-principles calculations, Heliyon, 10, e38898, 2024.

Link: https://www.cell.com/heliyon/fulltext/S2405-8440(24)14929-8 

• Mohanad A Hussein, Mohammed Hadi Ali Al‐Jumaili, Ali A Sabi, Heider A Abdulhussein; Indium‐Catalyzed Direct Amidation Reaction of Carboxylic Acids and In Silico Study for Screening the Activity of Potential Therapeutics of the Synthesized Products, ChemistrySelect, 9, e202403097, 2024.

Link: https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202403097

• Zainab H Mahdi, Tahseen A Alsalim, Heider A Abdulhussein, Ahmed A Majed, Sabah Abbas; Synthesis, molecular docking, and anti-breast cancer study of 1-H-indol-3-Carbohydrazide and their derivatives, Results in Chemistry, 11, 101762, 2024.

Link: https://www.sciencedirect.com/science/article/pii/S2211715624004582 

• Warood Kream Alaarage, Abbas H Abo Nasria, Heider A Abdulhussein; Computational analysis of CdS monolayer nanosheets for gas-sensing applications, The European Physical Journal B, 96, 134, 2023.

Link: https://link.springer.com/article/10.1140/epjb/s10051-023-00601-3 

• Abbas H. Abo Nasria Tamadhur Alaa Hussein, Warood Kream Alaarage, Heider A. Abdulhussein, Nicola Seriani; Ga-doped AlN monolayer nano-sheets as promising materials for environmental sensing applications, Computational and Theoretical Chemistry, 1223, 114086, 2023.

Link: https://www.sciencedirect.com/science/article/abs/pii/S2210271X23000683

• Manal Abed Mohammed, Heider A Abdulhussein, Muhsen Abood Muhsen Al-ibadi, Rajesh Kumar Raju, Roy L Johnston; Global minima and structural properties of AuFe nanoalloys from a Mexican Enhanced Genetic Algorithm-based Density Functional Theory, Chemical Physics Letters, 776, 138675, 2021.

Link: https://www.sciencedirect.com/science/article/abs/pii/S0009261421003584

• Al-Ameed,* H. A. Abdulhadi El-Ali, Nadia Ezzat, and Mohamad Obies Unusual Non-Classical Intermolecular C–H···Br Hydrogen Interactions in a Newly Synthesized O-BODIPY Fluorophore System 2025, RSC Advances accepted.
• H. Mageed, M. A. Tahir, K.Al-Ameed,. W. Skelton, Alexandre N. Sobolev and Murray V. Bakerd Synthesis and supramolecular chemistry of AuI complexes involving bidentate imidazole-2-thione ligands, Dalton Transactions, 2025, accepted

Link: https://pubs.rsc.org/en/content/articlelanding/2025/dt/d5dt00483g/unauth

• K Al-Ameed*, G Abass, The role of the radical tetrazine bridging ligand in spin-only magnetic coupling in complex dimers, New Journal of Chemistry 2025 49 (5), 1972-1981.

Link: https://pubs.rsc.org/en/content/articlelanding/2025/nj/d4nj04695a/unauth

• MA Hussein, K Al-Ameed*, AK Almansori, NJ Owaid, Efficient amide bond formation via tropylium ion organocatalysis, RSC advances, 2024, 14 (46), 34428-34434

Link: https://pubs.rsc.org/en/content/articlehtml/2024/ra/d4ra04534c

• Ali K. Almansori, Al-Ameed, K.*, Mohammed Obies, and Falah S. Abd-Suhail, Magnetic Exchange Coupling in Macrocyclic Cobalt (II) Complexes: The Influence of Bridging Ligands and Choice of the Computational Methodologies. ChemistrySelect, 2023 8 (41), e202302629.

Link:https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202302629

• Majeed A., Al-Ameed, K., Synthesis, structural studies and computational evaluations of cyclophanes incorporating imidazole-2-selones, RCS Advances, 2023, 13(25), 17282-17296

Link:https://pubs.rsc.org/en/content/articlehtml/2023/ra/d3ra02913a

• Reissig , D Bauer, Al-Ameed, K., Luber S., Köckerling M.,  Steinbach J. Calix[4]crowns with perfluoroalkylsulfonylcarboxamide functions: a complexation approach for heavy group 2 metal ions  Inorganic Chemistry Frontiers 2023. 10, 370-382.

Link:https://pubs.rsc.org/en/content/articlelanding/2022/qi/d2qi01637k/unauth