Publications
Peer-reviewed open access publications
- K Chordiya, V. Despre´, B. Nagyillés, F. Zeller, Z. Diveki, A. I. Kuleff, M. Upadhyay Kahaly, Photo-ionization initiated differential ultrafast charge migration: impacts of molecular symmetries and tautomeric forms, Royal Society of Chemistry, 2022, https://doi.org/10.1039/D2CP02681C
- K. Chordiya, V. Despré, B. Nagyillés, F. Zeller, Z. Diveki, A. I. Kuleff, M. Upadhyay Kahaly, Photo-ionization initiated differential ultrafast charge migration: impacts of molecular symmetries and tautomeric forms, Physical Chemistry Chemical Physics, 2022, DOI: https://doi.org/10.1039/D2CP02681C
- Juncheng E, Y. Kim, J. Bielecki, M. Sikorski, R. de Wijn, C. Fortmann-Grote, J. Sztuk-Dambietz, J. C. P. Koliyadu, R. Letrun, H. J. Kirkwood, T. Sato, R. Bean, A. P. Mancuso, and C. Kim, Expected resolution limits of x-ray free-electron laser single-particle imaging for realistic source and detector properties, Structural Dynamics 9, 064101 (2022); https://doi.org/10.1063/4.0000169
- M. Sanchez del Rio, R. Celestre, J. Reyes-Herrera, P. Brumund, M. Cammarata, A fast and light tool for partially-coherent beamline simulations in fourth generation storage rings based on coherent mode decomposition, Journal of Synchrotron Radiation, Vol. 29, 2022, https://doi.org/10.1107/S1600577522008736
- X. J. Yu, X. Chi, T. Smulders, A. T. S. Wee, A. Rusydi, M. Sanchez del Rio and M. B. H. Breese, Beamline simulations using monochromators with high d-spacing crystals, Journal of Synchrotron Radiation, Vol. 29, part 5, 1157-1166 (2022), DOI: https://doi.org/10.1107/S160057752200707X
- E, J., Stransky, M., Jurek, Z. et al. Effects of radiation damage and inelastic scattering on single-particle imaging of hydrated proteins with an X-ray Free-Electron Laser. Sci Rep 11, 17976 (2021), DOI: https://doi.org/10.1038/s41598-021-97142-5
- M. Beg, J. Taka, T. Kluyver, A. Konovalov, M. Ragan-Kelley, N.M. Thiery, H. Fangohr, Using Jupyter for Reproducible Scientific Workflows, in Computing in Science & Engineering, vol. 23, no. 2, pp. 36-46, 1 March-April 2021, DOI: 10.1109/MCSE.2021.3052101 – Download the full article here.
- M. Manfredda, A. Hafner, S. Gerusina, N. Mahne, A. Simoncig, M. Zangrando, and L. Raimondi WISER wavefront propagation simulation code: advances and applications, Proc. SPIE 11493, Advances in Computational Methods for X-Ray Optics V, 114930B (16 September 2020); https://doi.org/10.1117/12.2568574
- A. Götz, J. Bodera Sempere, A. Campbell, A. de Maria, M. del Rio, R. Dimper, J. Kieffer, A.Solé, T. Vincent; S. Caunt, J. Hall, J. F. Perrin, N. Carboni, A.Hafner, R. Pugliese, M. Bertelsen, T. H. Rod, T. S. Richter, J. Taylor, J. C. E, H. Fangohr, C. Fortmann-Grote, T. Kluyver, R. Rosca, F. Gliksohn, L. Schrettner, Enabling Open Science for Photon and Neutron Sources, ICALEPCS2019 Proceedings, JACoW Publishing, 30 August 2020, DOI: https://doi.org/10.18429/JACoW-ICALEPCS2019-TUBPL02
- H. Fangohr, M. Beg, M. Bergemann, V. Bondar, S. Brockhauser C. Carinan, R. Costa, F. Dall’Antonia, C. Danilevski, J. C. E, W. Ehsan, S. G. Esenov, R. Fabbri, S. Fangohr, G. Flucke, C. Fortmann, D. Fulla Marsa, G. Giovanetti, D. Goeries, S. Hauf, D. G. Hickin, T. Jarosiewicz5, E. Kamil, M. Karnevskiy, Y. Kirienko, A. Klimovskaia, T. A. Kluyver, M. Kuster, L. Le Guyader, A. Madsen, L. G. Maia, D. Mamchyk, L. Mercadier, T. Michelat, J. Möller, I. Mohacsi, A. Parenti, M. Reiser, R. Rosca, D. B. Rueck, T. Rüter, H. Santos, R. Schaffer, A. Scherz, M. Scholz, A. Silenzi, M. Spirzewski, J. Sztuk, J. Szuba, S. Trojanowski, K. Wrona, A. A. Yaroslavtsev, J. Zhu, J. Reppin, F. Schlünzen, M. Schuh, E. Fernandez-del-Castillo, G. Sipos, T. H. Rod, J. R. Selknaes, J. W. Taylor, A. Campbell, A. Götz, J. Kieffer, J. Hall, E. Pellegrini, J. F. Perrin, Data exploration and analysis with Jupyter Notebooks, ICALEPCS2019 Proceedings, JACoW Publishing, 30 August 2020, DOI: https://doi.org/10.18429/JACoW-ICALEPCS2019-TUCPR02
- J. C. E, A. Hafner, T. Kluyver, M. Bertelsen, M. Upadhyay Kahaly, Z. Lecz, S. Nourbakhsh, A. P. Mancuso, and C. Fortmann-Grote, VINYL: The VIrtual Neutron and x-raY Laboratory and its applications, Proc. SPIE 11493, Advances in Computational Methods for X-Ray Optics V, 114930Z (21 August 2020); https://doi.org/10.1117/12.2570378
- R. Dimper, A. Götz, A. De Maria, M. Solé V.A., Chaillet, B. Lebayle, ESRF Data Policy, Storage, and Services, Synchrotron Radiation News, Volume 32, 2019 – Issue 3, DOI: https://doi.org/10.1080/08940886.2019.1608119
Green open access publications
- S. Servan, P. Millar, M. Zdenek, Testing and validation framework sustainability sheet, Zenodo, May 2023, https://doi.org/10.5281/zenodo.7867091
- S. Servan, A. Ashton, I. Boscaro-Clarke, T. Cayla, P. Fuhrmann, O. Knodel, U. Konrad, J. Marauska, B. Matthews, A. McBirnie, P. Millar, C. Minotti, M. Ounsy, K. Roarty, S. Schoen, N. Soler, A. Valcarcel-Orti, ExPaNDS periodic progress report, Zenodo, May 2023, https://doi.org/10.5281/zenodo.7890360
- H. Görzig, R. Krahl, B. Matthews, A. McBirnie, M. Ounsy, S. Servan, N. Soler, PaN FAIR implementation framework sustainability sheet, Zenodo, April 2023, https://doi.org/10.5281/zenodo.7804712
- C. Minotti, S. Servan, OAI-PMH endpoint for data catalogues sustainability sheet, Zenodo, March 2023, https://doi.org/10.5281/zenodo.7789134
- A. Götz, U. Konrad, E. Le Gall, M. Ounsy, S. Servan, VISA sustainability sheet, Zenodo, March 2023, https://doi.org/10.5281/zenodo.7788839
- C. Minotti, S. Servan, Ontology API service sustainability sheet, Zenodo, March 2023, https://doi.org/10.5281/zenodo.7744338
- J. Bodera, C. Minotti, T. Richter, S. Servan, Search API for PaN data catalogues sustainability sheet, Zenodo, March 2023, https://doi.org/10.5281/zenodo.7743913
- S. Servan, J. Marauska, K. Pozsa, ExPaNDS Data Management Plan, Zenodo, March 2023, https://doi.org/10.5281/zenodo.3672925
- O. Knodel, U. Konrad, S. Servan, A. Valcarcel-Orti, PaN training catalogue sustainability sheet, Zenodo, March 2023, https://doi.org/10.5281/zenodo.7732603
- S. Collins, S. Servan, NeXus ontology sustainability sheet, Zenodo, March 2023, https://doi.org/10.5281/zenodo.7702023
- S. Collins, P. Millar, S. Servan, PaNET ontology sustainability sheet, Zenodo, February 2023, https://doi.org/10.5281/zenodo.7684470
- F. Dall’Antonia, J. Majer, A. Bocciarelli, L. Huder, T. Vincent, E. Coghetto, S. Caunt, T. Ivanoaica, M. Schuh, Publicly Accessible Demonstrator (4.4), Zenodo, January 2023, https://doi.org/10.5281/zenodo.7584680
- J. Bodera, A. Götz, Report of annual workshop 4, Zenodo, January 2023, https://doi.org/10.5281/zenodo.7516645
- K. Roarty, M. Ounsy, T. Richter, A. Ashton, F. Bolmsten, C. Minotti, M. Novelli, Work Package 3 – Public Session Presentations, Zenodo, November 2022, https://doi.org/10.5281/zenodo.7428549
- N. Carboni, PaNOSC D9.4 – Report on dissemination and outreach activities, Zenodo, 2022, https://doi.org/10.5281/zenodo.7401055
- A. Götz; M. Bertelsen; F. Dall’Antonia; E. Le Gall; J-F. Perrin; A. McCluskey; T. Richter; M. Novelli; V. Favre-Nicolin; P. Fuhrmann; C. Walsh; J. R Helliwell; A. Petzold; A. Hienola; G. Lamanna; F. de Jong; N. Blomberg; B. Jones; D. Robertson; L. Maia; A. Olivo; T. Ivanoaica; T. Holm Rod; U. Gunsenheimer, Booklet of presentations from the PaNOSC Closing Event, 29-30 November 2022, Zenodo, 2022, https://doi.org/10.5281/zenodo.7400129
- A. R. McCluskey, T. Holm Rod, P. Willendrup, Closing report including report from summer school, Zenodo, 2022, https://doi.org/10.5281/zenodo.7398379
- N. Carboni et al., PaNOSC Key Achievements, Zenodo, 2022, https://doi.org/10.5281/zenodo.7347537
- N. Carboni, A. Götz, J. Bodera Sempere, PaNOSC – Making FAIR open data a reality for Photon and Neutron Science, Project Repository Journal, 15, pp.62-65, October 2022, https://doi.org/10.54050/PRj1519511
- F. Bolmten, C. Lobley; J. Taylor; A. Götz; J. Malka; A. Olivo; T. Ivanoacia, DMP Template for facility users, 8 December 2021, PaNOSC on Zenodo, https://doi.org/10.5281/zenodo.5639428
- A. Ashton, C. Biscari, P. Čermák, J.-C. Deinert, F. von Delft, P. Fuhrmann, A. Götz, K. Madi, R. McGreevy, Y. Sun, M. Upadhyay Kahaly, Booklet of presentations from the PaN EOSC Symposium 2021, https://doi.org/10.5281/zenodo.5636331
- J. E, Codes for studying the effects of radiation damage and inelastic scattering on single-particle imaging of hydrated proteins with an X-ray Free-Electron Laser, 24 August 2021, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.5243148
- Götz, Andy, Helliwell, John, Richter, Tobias, & Taylor, Jonathan. (2021). The vital role of primary experimental data for ensuring trust in (Photon & Neutron) science. Zenodo. DOI: https://doi.org/10.5281/zenodo.5155882
- A. Götz, J. Taylor, R. Dimper, J.-F. Perrin, F. Gliksohn, D. Roccella, K. Wrona, T. Ivănoaica, J. Malka, S. Collins, PaNOSC Guidelines on best practices implementing a research data policy, 5 June 2021, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.4899344
- G. Lamanna; I. Bird; A. Petzold; A. Asmi; M. Brus; N. Blomberg; M. Räß; R. Dimper; A. Götz; R. Dekker, ESFRI Science Clusters Position Statement on Expectations and Long-Term Commitment in Open Science, 2 June 2021, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.4892245
- A. Götz, D. Salvat, Daniel; F. Schluenzen, Frank; A. Ashton, R. Dimper, White paper on suitability of HNScienceCloud and European Open Science Cloud for synchrotron and FEL applications, 24 February 2021, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.4558934
- C. Cuciniello, S. Daenke, T. Ferrari, P. Fuhrmann, A. Goetz, J. Hrusak, R. Lueck, F. Maia, Booklet of presentations from the PaN EOSC Symposium 2020, 19 November 2020, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.4279166
- C. Fortmann-Grote, M. Bertelsen, J. E, libpyvinyl-v0.0.2, 6 November 2020, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.4245765
- J. E, C. Fortmann-Grote, SimEx, 6 November 2020, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.4249615
- A. Hafner, Demonstration of OASYS as a remote application (web service), 6 November 2020, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.4250966
- N. Carboni, A. Götz, PaNOSC key achievements in first 18 months, 5 November 2020, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.4247623
- M. Bertelsen, McStasScript release 0.0.22, 5 November 2020, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.4247599
- K. T. Butler, M. Duc Le, Data/code for Interpretable, calibrated neural networks for analysis and understanding of neutron spectra, 14 October 2020, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.4270057
- R. Pugliese, G. Kourousias, F. Billè, M. De Simone, A. Olivo, D. Favretto, M. Del Bianco, R. Passuello, Remotisation technologies for enabling access; from software and robots to protocols and policies, 12 October 2020, PaNOSC on Zenodo, DOI: ttps://doi.org/10.5281/zenodo.4081592
- O. Appleton, A. Asmi; I. Bird; R. Dekker; N. Blomberg; R. Dimper; T. Ferrari; A. Gran, S. Jones; N. Manola; A. Petzold; N. Rettberg; D. Robertson; V. Tenhunen; D. Testi; M. van de Sanden, EOSC – a tool for enabling Open Science in Europe, 18 September 2020, PaNOSC on Zenodo, https://doi.org/10.5281/zenodo.4044010
- A.Götz, J.-F. Perrin, H. Fangohr, D. Salvat, F. Gliksohn, A. Markvardsen, A. McBirnie, A. Gonzalez-Beltran, J. Taylor, B. Matthews, PaNOSC FAIR Research Data Policy framework, May 2020, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.3862701
- C. Fortmann-Grote, SIMEX test data, April 2020, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.3750541
- A. Götz, A. Petzold, A. Asmi, N. Blomberg, G. Lamanna, R. Dekker, ESFRI cluster projects – Position papers on expectations and planned contributions to the EOSC, PaNOSC on Zenodo, DOI; https://doi.org/10.5281/zenodo.3675081
- A. Hafner, Example Photon raytracing openPMD data, November 2019, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.3532902
- J.C.E, Example dataset for openPMD-conform molecular dynamics data (MD domain extension), November 2019, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.3525951
- C. Fortmann-Grote, Example dataset for openPMD conform wavefront propagation data (wavefront domain extension), November 2019, PaNOSC on Zenodo, DOI: https://doi.org/10.5281/zenodo.3524710