- Editorail Advisroty Board Member Materials Future (2021-)
- Edtorial Board Member, Oxford Materials Science (2020-)
- Scientific Advisory Board for the 28th General conference (CMD28) and 29th General conference (CMD29)} of the Condensed Matter Division (CMD) of the European Physical Society (EPS), 31 August-4 September 2020 (Madrid) and 22-28 August 2021 (Manchester)
- Member of the Scientific advisory board (SAB) of the research field "Information" at the Karlsruhe Instittue of Technology (KIT)(2019-2023)
- Edtorial Board Member, Electronic Structure, IOP (2018-)
- Associate Editor of PNAS (June 2017-2021)
- Associate Editor of NanoLetters (April 2017-)
- Member of the Scientific Advoisory Board of the "Fundacion GADEA por la Ciencia", Spain (2017-)
- Member of the External Scientific Advisory Board of CIQUIS ("Centro Singular de Investigación en Química Biolóxica e Materiais Moleculares")Universidade de Santiago de Compostela (USC) (2017-)
- Editor in Chief of the European Physical Journal B (July 2011-March 2017)
- Member of the ESF College of Expert Reviewers, 2016
- Member of the judging panel for the CECAM Berni J Alder prize (2016)
- Member of the Software Scientific advisory board (SSAB) Molecular Sciences Software Institute (MolSSI) funded by the National Science Foundation (2016-2019)
- Member of the Scientific advisory board (SAB) of MICCoM (Midwest Integrated Center for Computational Materials) , a DOE Computational Materials Science (CMS) Center at Argonne, Chicago, U.S. Department of Energy, (2016-)
- Advisory Committee for the conference Femto 13: Frontiers of Ultrafast Phenomena in Physics, Chemistry, and Biology, Cancun, Mexico 2017
- Member of the "Alto Consejo Consultivo en I+D+I de la Generalitat Valenciana" (since 2015-)
- Member of the Scientific Advisory Committee of CECAM (since 2015-)
- Member of the Editorial Board of ChemPhysChem (2015-)
- Panel Member for the Francqui Prize, Belgium (2015)
- Panel member of the European Research Council, ERC Starting Grant 2013 PE4 (Physical and Analytical chemical Sciences)
- Referee for the Academy of Finland "Research Council for Natural Sciences and Engineering"; Academy Professor evaluation (2011-)
- Panel referee for the FNP Prize of the Polish Foundation for Science in Chemistry and Material Science (2013-)
- Member of the "Centro de excelencia en Nanociencia Molecular ISIC-NANO", Valencia (2012-)
- Panel member of the Deutsche Forschungsgemeinschaft (DFG) program "Excellence Initiative" (Physics, Mathematics, Geosciences) (2011-)
- Member of the Scientifc Council of ZCAM ("Zaragoza Scientific Center for Advance Modeling") (2013-)
- Enbaxadore Honorario Donostia-San Sebastián, "San Sebastián Turismo & Convetion Bureau and Kursaal" (November 2012-)
- Member of the Editorial Board of Lecture Notes in Physics, Springer (2011-)
- Member of the “Comissão Externa Permanente de Aconselhamento Científico – CEPAC” (Permanent External Commission for Scientific Advising) of the “Centro de Física Computacional – CFC” (Centre for Computational Physics), Coimbra, Portugal (since 2010-)
- Scientific Advisory Board, referee for the evaluation of the Leibniz-Institut für Festkörper- und Werkstoffforschung, IFW-Dresden (2008, 2011)
- Advisory Board Member and Physical Scientist associated to the ITR: Institute for the Theory of Advanced Materials in Information Technology (ITAMIT), University of Minnesota, (Director Prof. J. Chelikowsky), since 2003. Supported by the National Science Foundation
- External Advisory Board Member of The center for Nanotechnology and Molecular Materials, Wake Forest University, North Caroline, USA (Director Prof. D.L. Carroll), since 2007.
- Spanish representative in the Steering Committee of ESF Research Networking Programmes - INTELBIOMAT ("Interdisciplinary Approaches to Functional Electronic and Biological Materials"), since 2008.
- Member of the BIFI "Instituto de Biocomputación y física de sistemas complejos", Zaragoza, Spain, since January 2008.
- Member of the Board of Directors of the Psi-k: UK Charity Commision (Psi-K-1126308) and member of the Scientific Advisory Board.
- Core-group member of the Psi-k network, European Science Foundation Program "Towards Atomistic Materials Design" and founded director of psi-k.org
- Host group for the HPC++ Europe.
- Member of the Steering Committee of the International research network (GDRI) entitled "Sciences and applications of nanotubes - NANO-I" and member of the Graphene and Nanotubes: science and applications group (GNT).
