Ivano E. Castelli

Associate Professor

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

Anker Engelundsvej 411, Building 301, Office 108,
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

DTU Data Repository 1D Nanotubes; Battery electrodes

Latest News

Automatic Migration Path Exploration for Multivalent Battery Cathodes using Geometrical Descriptors

Electromechanically Active Pairs Dynamics in Gd-doped Ceria Single Crystal

Theoretical Insight on Anion Ordering, Strain, and Doping Engineering of the Oxygen Evolution Reaction in BaTaO2N

Atomic-Scale Observation of Oxygen Vacancy-Induced Step Reconstruction in WO3

Nonlinear Photoelectric Properties by Strained MoS2 and SnO2 Core-Shell Nanotubes for Flexible Visible Light Photodetectors

Structural and Chemical Mechanisms Governing Stability of Inorganic Janus Nanotubes