We are looking to appoint a motivated young researcher to work with Dr.
Ángel Morales‐García on the project supported by AEI under the JIN
Program entitled “Excited States Dynamics of TiO2 Nanostructures:
Towards Engineering Enhanced Photocatalytic Activity Under Sunlight”.
The project aims at developing multiscale modeling to promote
fundamental knowledge for an efficient development of novel
photocatalysts “by design” through crystal facet engineering and enhance
charge carrier kinetics through excited‐state density functional theory. This
will allow one to establish a bottom‐up strategy to predict novel
photoactive nanostructures from new and accurate excited‐state
The researcher will be an integral part of an interdisciplinary team headed
by Dr Angel Morales‐García in the Department of Material Science and
Physical Chemistry and the Institute of Theoretical and Computational
Chemistry of the University of Barcelona (IQTCUB), a Maria de Maeztu
Excellence Research Unit.
The successful PhD candidate must have background in theoretical and
computational chemistry and knowledge in computational chemistry of
excited states, and/or non‐adiabatic molecular dynamics. Preference will
be given to candidates with experience in using time‐dependent density
functional theory (TDDFT) to investigate the excited states in photoactive
nanostructures. Expertise in using supercomputers and knowledge of python and related computational tools will be appreciated. The ability to
work creatively and independently, as a part of a diverse team, is
important. Strong communication and language skills, as evidenced by
publications and a cover letter, are required.
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