| 2019-present | Elected Member of Academia Europaea |
| 2018-present | Founding Member and Vice-President Quantum-BioInorganic Chemistry (QBIC) Society |
| 2018-present | Founding Member and Vice-President Grupo Especializado Química y Computación (GEQC) of Spanish Chemical Society (RSEQ) |
| 2015-present | Fellow of Royal Society of Chemistry |
| 2014-2019 | Fellow of Young Academy of Europe |
| 2020-present | Member American Association for the Advancement of Science |
| 2017-present | Member EuroScience |
| 2015-2020 | Member American Chemical Society |
| 2011-present | Member Society of Bioinorganic Chemistry |
| 2009-present | Member Spanish Chemical Society (RSEQ) |
| 2008-present | Member Catalan Chemical Society (SCQ) |
| 2006-present | Member Research Network XRQTC |
| 2019-present | Member Advisory Council of Young Academy of Europe (YAE) |
| 2019-present | Member Team of Experts in Open Science advising Generalitat de Catalunya (Direcció General de Recerca) |
| 2018-2019 | External Scientific Advisory Board, Foster Plus, www.fosteropenscience.eu |
| 2017-present | Member Higher Education, Research and Culture in European Societies (HERCulES) Group |
| 2017-2018 | Chair of Young Academy of Europe (YAE) |
| 2016-2020 | Management Board, Catalonian Research Network XRQTC |
| 2016-2019 | Board of Young Academy of Europe (YAE) |
| 2015-2019 |
Director IQCC institute (Univ. Girona) Member of: Univ. Council (2015-2017), Univ. Committee for "Research and Doctorate Studies" (2015-2017); Univ. Committee for "Personnel" (2015-2017); Univ. Committee for "Quality Control" (2018-present); Univ. Claustre (2012-present) |
| 2014-2019 | Member of Comité de Usuarios de la Red Española de Supercomputación (CURES) |
| 2014-2018 | Action Chair for COST Action CM1305 (ECOSTBio), www.ecostbio.eu |
| 08/2022-present | Collection Advisor Computational Chemistry for Open Research Europe |
| 04/2022-present | Community Gateway Advisor Inorganic Chemistry for Open Research Europe |
| 01/2022-present | Editor Inorganica Chimica Acta |
| 06/2021-present | Member Editorial College SciPost Chem |
| 07/2020-12/2021 | Assoc. Editor Inorganica Chimica Acta |
| 03/2016-06/2020 | Member Editorial Board Inorganica Chimica Acta |
| 2015-present | Editorial Board Journal of Molecular Graphics and Modelling |
| 2015-2016 | Associate Editor RSC Advances |
| 2014-present | Editorial Board Journal of Serbian Chemical Society |
| 2013-2016 | Editor (with Miquel Costas) for textbook on "Spin states in Biochemistry and inorganic chemistry: Influence on Structure and Reactivity" |
| 2013 | Guest Editor special issue Curr. Org. Chem. |
| 2012-present | Editorial Board Computational Chemistry Highlights |
| 2012 | Guest Editor special issue Curr. Inorg. Chem. |
| 2006-present | Editorial Board Journal of Computational Methods in Science and Engineering |