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
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
Computational Materials Repository perovskites for energy related applications
Materials Cloud Standard Solid-State Pseudopotential Library
KatlaDB trends and catalysis