Tackling the Peak Assignment Problem in X-ray Photoelectron Spectroscopy with First Principles Calculations

Project Information

BETTERXPS

Grant agreement ID: 101131173

DOI

10.3030/101131173

EC signature date 25 September 2023

Start date 1 January 2024

End date 31 December 2027

Funded under

• Marie Skłodowska-Curie Actions (MSCA)

Total cost

No data

EU contribution

€ 193 200,00

Coordinated by

TARTU ULIKOOL
Estonia

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Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Deliverables

Documents, reports (2)

New Code capabilities for ΔSCF calculations

A report on new code capabilities released as part of the next major FHI-aims code release.

Manuscript describing the prediction of core electron binding energies in complex molecules

A manuscript describing the prediction of core electron binding energies in complex molecules, including a qualitative and quantitative assessment of the accuracy of the calculated binding energies, that also addresses any specific challenges that may arise in such calculations, e.g. problems in core hole localization, the treatment of systems with unpaired electrons in the ground state, or any issues specific to gas phase ion pairs (present in the vapours of ionic liquids), such as possible spurious charge transfer from the anion to the cation through vacuum when a localized core hole is created on the cation.

Other (2)

Library of numerical basis sets

A library of numerical basis sets, distributed with FHI-aims, and also uploaded to the NOMAD repository

Dissemination and exploitation plan

Plan for the dissemination and exploitation of results, including communication activities.

Websites, patent fillings, videos etc. (1)

A website for the BETTERXPS project

A website for the BETTERXPS project.

Data Management Plan (1)

Data management plan

Data management plan submitted at mid-term, and an update towards the end of the project if needed.

Publications

Other (1)

A website for the BETTERXPS project