Anker Engelundsvej 411, Building 301, Office 108,
Technical University of Denmark,
DK-2800, Kgs. Lyngby, Denmark.
phone: +45 53538491
http://orcid.org/0000-0001-5880-5045 Google Scholar
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
Theoretical Insight on Anion Ordering, Strain, and Doping Engineering of the Oxygen Evolution Reaction in BaTaO2N
Nonlinear Photoelectric Properties by Strained MoS2 and SnO2 Core-Shell Nanotubes for Flexible Visible Light Photodetectors