Molecular modeling for the design of novel performance chemicals and materials

Table of Contents: “…Waghmare -- Design of Compound Semiconductor Alloys Using Molecular Simulations / Jhumpa Adhikari -- Structural Properties of Cement Clinker Compound by First- Principles Calculations / Ryoji Sakurada, Abhishek Kumar Singh, and Yoshiyuki Kawazoe -- First Principles Modeling of the Atomic and Electronic Properties of Palladium Clusters Adsorbed on TiO2 Rutile (110) Surface / P. …”