Ders Kitabı / Malzemesi / Önerilen Kaynaklar
1) A. Leach, “Molecular Modelling: Principles and Applications”, Prentice Hall, 2001.<br />2) D. Raabe. “Computational materials science”, Wiley-VCH, 1998. <br />3) “K. Varga, J.A. Driscoll, Computational Nanoscience: Applications for Molecules, Clusters, and Solids” Cambridge University Press, 2011.<br />
Dersin İçeriği
Molecular simulation theory, methods and applications. Molecular modeling, intramolecular and intermolecular potentials. Molecular mechanics, Monte Carlo, Hartree-Fock methods and molecular dynamics methods and computational algorithms. Modeling and simulation applications. Physical and mechanical properties of materials for the determination of nanoscale applications.
Dersin Amacı
The purpose of this course is to inform students about the molecular simulation methods and modeling techniques and application of them to nanomaterials. For this purpose students learn the basic algorithms of simulation method,and will have the ability to evaluate the molecular simulation studies in the literature.
