化学特別講義Ⅵ

化学専攻と工学系化学３専攻（応用化学専攻、化学システム工学専攻、化学生命
工学専攻）が連携し、理工の枠を超えた教育と国際性豊かな人材育成を目指し、
外国人招聘教授や国内の専門家による最先端化学に関する講義を行う。
講師や日程など詳細については、決まり次第化学科掲示板等にて周知する。

The Department of Chemistry and the three chemistry-related departments at
the Graduate School of Engineering (Department of Applied Chemistry,
Department of Chemical System Engineering, and Department of Chemistry and
Biotechnology) jointly provide lectures on cutting-edge fields of
chemistry, with the goal of transcending the boundary between science and
engineering to enhance education and foster young researchers with global
perspectives. Lectures will be given by invited professors from abroad and
specialists from Japan.
Information about lecturer and schedule will be announced on the billboard in Department of Chemistry.


This course will start by covering the fundamentals of electronic-structure theory, primarily in the form of density functional theory (DFT), applied to solid-state chemistry. Based on this knowledge of the method, we will then explore approaches that build on top of the fundamental framework to enable applications in structural optimization, lattice dynamics and reaction/diffusion kinetics as well as surface chemistry. Finally, we will explore electronic structure analysis within this solid-state DFT framework and look at the DFT-based thermodynamic analysis of phase stability and defect formation as well as first-principles molecular dynamics (FPMD) approaches for finite temperature properties. The content of this class will enable the students to fully follow the subsequent research seminar, where we will look at the structure and properties of perovskite oxynitride photocatalysts in bulk and epitaxial thin-film geometry as well as their surface chemistry compared to that of pure oxides.