Inorganic Materials Modelling

Department of Chemistry and Materials Science

Inorganic Materials Modelling

We study inorganic materials that can be used for improving energy efficiency. In our research, we use quantum chemical methods to investigate the atomic-level structures and properties of inorganic materials.

Our research areas

1. Pyroelectric and thermoelectric materials for improving energy efficiency

The aim of our computational studies is to discover new inorganic materials for improving energy efficiency via pyroelectric and thermoelectric applications (direct conversion of waste heat to electricity). Within this topic, we study for example d-metal oxides, perovskite oxides, and their mixed-anion derivatives.

2. New materials based on main group elements

Within this topic we investigate for example fluorine-based materials (with ), Zintl phases (with , and new allotropic modifications (with ). The potential applications of the studied materials are related for example to energy storage (battery technologies).

3. Virtual and extended reality in chemical education

We develop digital teaching platforms to support chemical engineering education at Aalto University. Examples of the work in this field include virtual laboratories, Python-based interactive Moodle question types, and JupyterHub-based platform for learning computational chemistry.