Theoreticians in Materials Science are living an exciting time. Advances in laboratory technologies are allowing experimentalists to provide high quality data regarding the structure-property relationships of novel materials. Unexpected achievements as the synthesis of nanostructures whose properties have been predicted several years or decades ago, as in case of the so called graphynes, and the re-discovery of special properties of known materials, as in the case of perovskites, are now becoming reality. Hierarchical carbon nanostructured materials, metal-organic-frameworks (MOFs), organic/inorganic composites, self-assembled structures, two-dimensional materials, surfaces, interfaces, etc., are all examples of actual materials and phenomena of great potential for applications in science and technology. Architectured shapes of known materials, like origami and kirigami nanostructures or porous solids made of known coiled materials, are providing new ideas to the development of new applications. The aim of this symposium is to address theoretical and computational efforts to provide advances in the investigation of properties of known promising materials, and to present predictions of new materials. New methods, protocols and theories regarding the discovery of materials and prediction of their properties are welcome. Theoretical works based on or dealing with experimental data are encouraged to be submitted to this symposium. Use of atomistic, quantum or classical molecular modeling and dynamics, coarse-grained, mesoscale, and continuum methods and approaches, as well as multiscale strategies to solve problems and describe materials properties, are all welcome. This symposium is dedicated to bring scientists together to examine the current understanding, state-of-the-art, and future trends of these exciting fields.