22

Nis 2019

Konuşmacı: Dr. İlker Demiroğlu

Gün: 2 Mayıs, 2019 (Perşembe)

Saat: 14:00

Yer: İTÜ Bilişim Enstitüsü Oda 411

**Özet**

In order to understand the properties of the materials, their atomic configurations must be known. One of the simplest to describe but difficult to solve problem in computational chemistry is the determination of atomic configuration. Any computational approach to study a chemical system requires a mathematical model to calculate the energy of the system as a function of its configuration. The success of the approach will depend on the quality of the mathematical model used. For smaller chemical systems studied, quantum mechanical (QM) approaches are appropriate and feasible. However, some of the chemical or biological processes require higher time scales thus, the energy function might be subjected to over huge numbers of energy evaluations. Large numbers of evaluations are also required for using global optimization techniques to search the configurational energy landscapes, which can be dealt by atomistic models.

In this talk several examples of structure and property prediction for very different nanostructured systems will be given for different scales ranging from 0D nanoclusters to 3D porous nanocrystals. The talk will thus cover the applications of several computational tools and models such as force fields, density functional theory, global optimization and molecular dynamics approaches to specific systems. The subjects covered in the talk will be: (I) Effect of Dimensionality and Polymorphism on the properties of metal oxides (II) Chemical ordering and adsorption properties of free and supported bimetallic nanoclusters and (III) Alkali metal intercalation properties of novel 2D materials.

**Dr. İlker Demiroğlu’nun kısa özgeçmişi **İlker Demiroğlu is a computational chemist working on the properties of nanostructured materials. He obtained his B.Sc. degree in Chemistry at Middle East Technical University, where he also completed his M.Sc degree by the supervision of Assoc. Prof. Dr. Fatih Danışman and Prof. Dr. Şinasi Ellialtıoğlu. During his M.Sc. studies he has also worked as a teaching assistant at Atılım University. At 2014, he received his Ph.D. degree from University of Barcelona, Spain by the supervision of Prof. Dr. Francesc Illas and Prof. Dr. Stefan Bromley. Then he worked as a postdoctoral researcher at University of Birmingham, UK by 2,5 years.