Postdoc position in Computational Chemistry Ref. QU1/2021

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

descriptors.

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.