The properties of solid compounds arouse the interest of many researchers from various fields of human knowledge. However, important classes of these solids are the new materials and nanomaterials, which have special emphasis on their application in the industry. Understanding the principles of their construction today is of scientific interest because their use in equipment of high technology industry is growing every year. The experimental investigation of these compounds is accomplished in several ways. On the other hand, there was the development of Ab Initio methods and the emergence of new computer technologies, which is increasingly sophisticated, and the study of ground state properties of new materials and nanomaterials, which is advancing rapidly, promotes saving resources and greener methods, as it allows the obtaining of the properties of compounds before they are even synthesized. At the present time, the comprehension of the physical properties of new materials goes through theoretical understanding of their physical and chemical properties. As a result, we are able to obtain new matching of materials with physical properties, desired by the chemical and metal-mechanical properties.

We invite investigators to contribute original research articles or opinions that may stimulate the continuing efforts to understand the properties of new materials and nanomaterials in theoretical works of electronics structure calculation and simulation.

We suggest the following topics below, but we will not exclude articles that fit the main theme: new materials and nanomaterials. Potential topics include, but are not limited to:

• Electronic structure
• Ab Initio Calculations
• Theoretical modeling of materials and nanomaterials

Before submission authors should carefully read over the journal’s Author Guidelines, which are located at http://www.hindawi.com/journals/tswj/guidelines/. Prospective authors should submit an electronic copy of their complete manuscript through the journal Manuscript Tracking System at http://mts.hindawi.com/submit/journals/tswj/materials.science/esmn/ according to the following timetable: