Under the patronage of Professor Dr. Mona Mahmoud Abdel Latif, City Director, Modeling and Simulation Department at Advanced Technology and New Materials Research Institute in the city organized a workshop entitled : ” Introduction for molecular modeling and computational chemistry” This came within the framework of the city’s endeavor to continue cooperation among institutions of higher education and scientific research, develop the skills of members of the research staff and their assistants in the city, and create opportunities for communication with the industrial sector by the National Strategy for Science, Technology, and Innovation 2030, and to achieve the axes of the national strategy for higher education and scientific research. The city hosted researcher Rania Emara to deliver lectures during July 29-31, 2024, at SRTA-City. Members of the research and research staff participated in the workshop. Their assistants in the city, students from Alexandria University, and representatives of the industrial sector (Alexandria Drinking Water Company). The workshop was aimed at documenting practical and theoretical studies and linking them together through training on several important programs in computational chemistry, such as Gaussian 9, Multiwfn, and Avogadro, and linking them to molecular modeling of chemical compounds and their industrial applications in water treatment, corrosion inhibition, and energy storage. Training also took place on some molecular dynamic and molecular docking programs such as MOE, autodock 4, and VMD.It is worth noting that researcher Rania Emara holds a master’s degree in inorganic chemistry, a doctoral researcher in the Department of Chemistry, Faculty of Science, Alexandria University, a graduate of the National Academy for Training, a recipient of the Quarterly Leader Award from Reaxys, a former Reaxys advisor at Elsevier Publisher, and an international referee in Journal of Saudi Chemical Society.