Ivano E. Castelli

Assistant Professor

Technical University of Denmark, DTU Energy,
Department of Energy Conversion and Storage
Section for Atomic Scale Materials Modelling.

Fysikvej 309, Office 146,
Technical University of Denmark,
DK-2800, Kgs. Lyngby, Denmark.
phone: +45 53538491
e-mail: ivca@dtu.dk

http://orcid.org/0000-0001-5880-5045 Google Scholar

Research Interests

I focus on understanding materials properties at the atomic scale and on the discovery of novel, more efficient materials by means of ab-initio quantum mechanical simulations, mainly in the framework of Density Functional Theory (DFT), combined with artificial intelligence and high-throughput techniques.
My main research interests are: high-throughput screening of novel materials for energy applications, machine learning techniques applied to materials design, materials with reduced dimensionality (2D and 1D), modeling of solid/liquid interfaces (SEI in Li-ion batteries), modeling of anode materials for AlS batteries, modeling of solid-solid perovskite interfaces, development of databases for analyze, search, and share DFT results.


Computational Materials Repository perovskites for energy related applications

Materials Cloud Standard Solid-State Pseudopotential Library

KatlaDB trends and catalysis

Latest News

Autonomous Discovery of Materials for Intercalation Electrodes

Towards Photoferroic Materials by Design: Recent Progress and Perspectives

Yttrium Tantalum Oxynitride Multiphases as Photoanodes for Water Oxidation

Design and Synthesis of Ir/Ru Pyrochlore Catalysts for the Oxygen Evolution Reaction Based on Their Bulk Thermodynamic Properties

A perspective on inverse design of battery interphases using multi-scale modelling, experiments and generative deep learning

Fe-Doping in Double Perovskite PrBaCo2(1-x)Fe2xO6-δ: Insights into Structural and Electronic Effects to Enhance Oxygen Evolution Catalyst Stability