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ICTCM'2017 is an international forum for reporting the recent developments in advanced theoretical chemistry and modeling of materials and applications. It was held in March 15-17, 2017 in Kenitra city, Morocco. Keynotes and Tutorials covering molecular and solid chemistry, has taken place over three days. The main goal is to permit researchers in academic and industry experts of theoretical methods to follow the latest developments in materials chemistry, spectroscopy and molecular simulation and to provide a platform for researchers and young scientists from all over the world to exchange their ideas and made a tight collaboartion. This content is operating within the continuity of preceding event organized by the Moroccan theoretical chemist's association. ICCTM2017 covers various areas: methodology, chemical reactivity, molecular and supramolecular structural studies, biology and physical properties (optic, and magnetic, dielectric, etc ....).