A fully funded PhD position is now available in the theoretical chemistry group of the
Department of Chemical and Pharmaceutical Sciences, University of Trieste, Italy
(https://www2.units.it/cf/ ). The starting date is before the 31 st of December 2023. 
PhD Title : “Machine Learning NEXAFS and XPS spectra: from excited-state properties
to highly accurate molecular structure determination” 
Supervisor : Prof. D. Toffoli
The objective of this project is to establish X-ray absorption and photoemission spectra
data analysis through machine learning (ML) assisted forward (structure to spectrum)
and reverse (spectrum to structure) mapping. The aim is to provide quantitative
prediction of XAS and XPS of gas-phase molecules, ranging from small systems to
macromolecules and weakly interacting adsorbates. In addition to implementing and
using cutting-edge ML algorithms, the successful applicant is expected to develop
workflows for the automatic generation of DFT/TDDFT and GW theoretical spectra,
using well-established quantum chemistry codes such as AMS, GAMESS and ORCA.
An outcome of the research project will be the generation and standardization of a new
XPS/NEXAFS molecular dataset that will be made publicly available. Collaborations will
also be established with researchers actively working in the field of artificial
intelligence/machine learning and affiliated with the STeDIC interdepartmental center of
the University of Trieste. 
The applicant should have a master degree (or be eligible to apply for a PhD program in
their own country) and some experience in computational chemistry/physics. A
knowledge of Python is desirable. The duration of the position is three years.

The deadline for applying is the 21 st of August 2023 (the master degree must be
obtained within the end of October 2023). Funding will be provided to support research
stays abroad (up to 6 months). The applicant should apply online. The application
should include a detailed CV with list of publications, all graduate and undergraduate
transcripts and copies of diplomas. For detailed information on the application procedure
and the required documents, please refer to the following link:
https://www2.units.it/dottorati/files/PhD17ConcorsoPNRR39.pdf .
Interested candidates are encouraged to contact Prof. D. Toffoli ([email protected] ) for
further information on the position.