High Performance Computing Center

Scuola Normale Superiore

Research support

Support to research activities

The High Performance Computing Center provides technological and instrumental support to research groups that, in order to carry out their research activities, need:

  • computational simulations on high performance architectures
  • webservices, databases and web pages

The following research works made use of computational resources provided by the HPC Center:

  • Sodomaco, Sveva, Lafiosca, Piero, Giovannini, Tommaso, & Cappelli, Chiara (2026). Atomistic QM/Classical Modeling of Surface-Enhanced Infrared Absorption. The Journal of Physical Chemistry C, 130(5), 1919–1930. [ DOI ]
  • Grobas Illobre, Pablo, Conter, Giorgio, Bonatti, Luca, Giovannini, Tommaso, Fortunelli, Alessandro, & Cappelli, Chiara (2026). Electric Field Enhancements and Hot Spots in Amorphous Carbon Materials. Small Structures, 7(3), e202500733. [ DOI ]
  • Scholtz, J., Parlanti, E., Carniani, S., Kohandel, M., Sun, F., Danhaive, A. L., Maiolino, R., Arribas, S., Bhatawdekar, R., Bunker, A. J., Charlot, S., D’Eugenio, F., Ferrara, A., Ji, Z., Jones, Gareth C., Rinaldi, P., Robertson, B. E., Pallottini, A., Shivaei, I., Sun, Y., Tacchella, S., Übler, H., & Venturi, G. (2025). Tentative rotation in a galaxy at z ∼ 14 with ALMA. Monthly Notices of the Royal Astronomical Society: Letters, 544(1), L113–L120. [ DOI ]
  • Breitman, D., Mesinger, A., Murray, S. G., & Acharya, A. (2025). Sample variance denoising in cylindrical 21 cm power spectra. Astronomy & Astrophysics, 703, A130. [ DOI ]
  • Nikolić, I., Mesinger, A., Mason, C. A., Lu, T.-Y., Tang, M., Prelogović, D., Gagnon-Hartman, S., & Stark, D. P. (2025). Mapping reionization bubbles in JWST era - II. Inferring the position and characteristic size of individual bubbles. Astronomy & Astrophysics, 699, A323. [ DOI ]
  • Carli, F., De Oliveira Rosa, N., Blotas, S., Di Chiaro, P., Bisceglia, L., Morelli, M., Lessi, F., Di Stefano, A. L., Mazzanti, C. M., Natoli, G., & Raimondi, F. (2025). CellHit: a web server to predict and analyze cancer patients’ drug responsiveness. Nucleic acids research, 53(W1), W143–W150. [ DOI ]
  • Carli, F., Di Chiaro, P., Morelli, M., Arora, C., Bisceglia, L., De Oliveira Rosa, N., Cortesi, A., Franceschi, S., Lessi, F., Di Stefano, A. L., Santonocito, O. S., Pasqualetti, F., Aretini, P., Miglionico, P., Diaferia, G. R., Giannotti, F., Liò, P., Duran-Frigola, M., Mazzanti, C. M., Natoli, G., & Raimondi, F. (2025). Learning and actioning general principles of cancer cell drug sensitivity. Nature Communications, 16(1). [ DOI ]
  • Pallottini, A., Ferrara, A., Gallerani, S., Sommovigo, L., Carniani, S., Vallini, L., Kohandel, M., & Venturi, G. (2025). The mass-metallicity relation as a ruler for galaxy evolution: Insights from the James Webb Space Telescope. Astronomy & Astrophysics, 699, A6. [ DOI ]
  • Matteri, A., Pallottini, A., & Ferrara, A. (2025). Can primordial black holes explain the overabundance of bright super-early galaxies? Astronomy & Astrophysics. [ DOI ]
  • Markov, V., Gallerani, S., Ferrara, A., Pallottini, A., Parlanti, E., Di Mascia, F., Sommovigo, L., & Kohandel, M. (2025). The evolution of dust attenuation in z ≈ 2–12 galaxies observed by JWST. Nature Astronomy. [ DOI ]
  • Sagresti, L., Benedetti, L., Merz, K. M., & Brancato, G. (2025). Simulating Metal Complex Formation and Ligand Exchange: Unraveling the Interplay between Entropy, Kinetics, and Mechanisms on the Chelate Effect. Journal of Chemical Theory and Computation, 21(18), 8950-8962. [ DOI ]
  • Illobre, P. G., Lafiosca, P., Bonatti, L., Giovannini, T., & Cappelli, C. (2025). Mixed atomistic-implicit quantum/classical approach to molecular nanoplasmonics. The Journal of Chemical Physics, 162(4). [ DOI ]
  • Giovannini, Tommaso, Scavino, Marco, & Koch, Henrik (2024). Time-Dependent Multilevel Density Functional Theory. Journal of Chemical Theory and Computation, 20(9), 3601–3612. PMID: 38648031. [ DOI ]
  • Nikolić, I., Mesinger, A., Davies, J. E., & Prelogović, D. (2024). The importance of stochasticity in determining galaxy emissivities and UV LFs during cosmic dawn and reionization. Astronomy & Astrophysics, 692, A142. [ DOI ]
  • Arora, C., Matic, M., Bisceglia, L., Di Chiaro, P., De Oliveira Rosa, N., Carli, F., Clubb, L., Nemati Fard, L. A., Kargas, G., Diaferia, G. R., Vukotic, R., Licata, L., Wu, G., Natoli, G., Gutkind, J. S., & Raimondi, F. (2024). The landscape of cancer-rewired GPCR signaling axes. Cell Genomics, 4(5), 100557. [ DOI ]
  • Branca, L. & Pallottini, A. (2024). Emulating the interstellar medium chemistry with neural operators. Astronomy & Astrophysics, 684, A203. [ DOI ]
  • Branca, L. & Pallottini, A. (2023). Neural networks: solving the chemistry of the interstellar medium. Monthly Notices of the Royal Astronomical Society, 518(4), 5718-5733. [ DOI ]
  • Matic, M., Miglionico, P., Tatsumi, M., Inoue, A., & Raimondi, F. (2023). GPCRome-wide analysis of G-protein-coupling diversity using a computational biology approach. Nature Communications, 14(1). [ DOI ]
  • Arora, C., De Oliveira Rosa, N., Matic, M., Cascone, M., Miglionico, P., & Raimondi, F. (2023). EXPANSION: a webserver to explore the functional consequences of protein-coding alternative splice variants in cancer genomics. Bioinformatics Advances, 3(1). [ DOI ]
  • Kohandel, M., Ferrara, A., Pallottini, A., Vallini, L., Sommovigo, L., & Ziparo, F. (2023). Interpreting ALMA non-detections of JWST super-early galaxies. Monthly Notices of the Royal Astronomical Society: Letters, 520(1), L16-L20. [ DOI ]
  • Rizzo, F., Kohandel, M., Pallottini, A., Zanella, A., Ferrara, A., Vallini, L., & Toft, S. (2022). Dynamical characterization of galaxies up to z ∼7. Astronomy & Astrophysics, 667, A5. [ DOI | arXiv ]
  • Nasirudin, Ainulnabilah, Prelogovic, David, Murray, Steven G., Mesinger, Andrei, & Bernardi, Gianni (2022). Characterizing Beam Errors for Radio Interferometric Observations of Reionization. MNRAS, 514(3), 4655–4668. [ DOI | arXiv ]
  • Kaur, Harman Deep, Qin, Yuxiang, Mesinger, Andrei, Pallottini, Andrea, Fragos, Tassos, & Basu-Zych, Antara (2022). The 21-cm signal from the cosmic dawn: metallicity dependence of high-mass X-ray binaries. MNRAS, 513(4), 5097–5108. [ DOI ]
  • Pallottini, A., Ferrara, A., Gallerani, S., Behrens, C., Kohandel, M., Carniani, S., Vallini, L., Salvadori, S., Gelli, V., Sommovigo, L., D’Odorico, V., Di Mascia, F., & Pizzati, E. (2022). A survey of high-z galaxies: SERRA simulations. MNRAS, 513(4), 5621–5641. [ DOI | arXiv ]
  • Ferrara, A., Sommovigo, L., Dayal, P., Pallottini, A., Bouwens, R. J., Gonzalez, V., Inami, H., Smit, R., Bowler, R. A. A., Endsley, R., Oesch, P., Schouws, S., Stark, D., Stefanon, M., Aravena, M., da Cunha, E., De Looze, I., Fudamoto, Y., Graziani, L., Hodge, J., Riechers, D., Schneider, R., Algera, H. S. B., Barrufet, L., Hygate, A. P. S., Labbé, I., Li, C., Nanayakkara, T., Topping, M., & van der Werf, P. (2022). The ALMA REBELS Survey. Epoch of Reionization giants: Properties of dusty galaxies at z ≍ 7. MNRAS, 512(1), 58–72. [ DOI | arXiv ]
  • Muñoz, Julian B., Qin, Yuxiang, Mesinger, Andrei, Murray, Steven G., Greig, Bradley, & Mason, Charlotte (2022). The impact of the first galaxies on cosmic dawn and reionization. MNRAS, 511(3), 3657–3681. [ DOI | arXiv ]
  • Zana, Tommaso, Gallerani, Simona, Carniani, Stefano, Vito, Fabio, Ferrara, Andrea, Lupi, Alessandro, Di Mascia, Fabio, & Barai, Paramita (2022). Enhanced star formation in z 6 quasar companions. MNRAS. [ DOI | arXiv ]
  • Watkinson, Catherine A., Greig, Bradley, & Mesinger, Andrei (2022). Epoch of reionization parameter estimation with the 21-cm bispectrum. MNRAS, 510(3), 3838–3848. [ DOI | arXiv ]
  • Skeidsvoll, Andreas S., Moitra, Torsha, Balbi, Alice, Paul, Alexander C., Coriani, Sonia, & Koch, Henrik (2022). Simulating weak-field attosecond processes with a lanczos reduced basis approach to time-dependent equation-of-motion coupled-cluster theory. Phys. Rev. A, 105, 023103. [ DOI ]
  • Sommovigo, L., Ferrara, A., Pallottini, A., Dayal, P., Bouwens, R. J., Smit, R., da Cunha, E., De Looze, I., Bowler, R. A. A., Hodge, J., Inami, H., Oesch, P., Endsley, R., Gonzalez, V., Schouws, S., Stark, D., Stefanon, M., Aravena, M., Graziani, L., Riechers, D., Schneider, R., van der Werf, P., Algera, H., Barrufet, L., Fudamoto, Y., Hygate, A. P. S., Labbé, I., Li, Y., Nanayakkara, T., & Topping, M. (2022). The REBELS ALMA Survey: cosmic dust temperature evolution out to z 7. MNRAS. [ DOI | arXiv ]
  • Prelogović, David, Mesinger, Andrei, Murray, Steven, Fiameni, Giuseppe, & Gillet, Nicolas (2022). Machine learning astrophysics from 21 cm lightcones: impact of network architectures and signal contamination. MNRAS, 509(3), 3852–3867. [ DOI | arXiv ]
  • The HERA Collaboration, Abdurashidova, Zara, Aguirre, James E., Alexander, Paul, Ali, Zaki, Balfour, Yanga, Barkana, Rennan, Beardsley, Adam, Bernardi, Gianni, Billings, Tashalee, Bowman, Judd, Bradley, Richard, Bull, Phillip, Burba, Jacob, Carey, Steven, Carilli, Christopher, Cheng, Carina, DeBoer, David, Dexter, Matthew, Acedo, Eloy de Lera, Dillon, Joshua, Ely, John, Ewall-Wice, Aaron, Fagnoni, Nicolas, Fialkov, Anastasia, Fritz, Randall, Furlanetto, Steven, Gale-Sides, Kingsley, Glendenning, Brian, Gorthi, Deepthi, Greig, Bradley, Grobbelaar, Jasper, Halday, Ziyaad, Hazelton, Bryna, Heimersheim, Stefan, Hewitt, Jacqueline, Hickish, Jack, Jacobs, Daniel, Julius, Austin, Kern, Nicholas, Kerrigan, Joshua, Kittiwisit, Piyanat, Kohn, Saul, Kolopanis, Matthew, Lanman, Adam, Plante, Paul La, Lekalake, Telalo, Lewis, David, Liu, Adrian, Ma, Yin-Zhe, MacMahon, David, Malan, Lourence, Malgas, Cresshim, Maree, Matthys, Martinot, Zachary, Matsetela, Eunice, Mesinger, Andrei, Mirocha, Jordan, Molewa, Mathakane, Morales, Miguel, Mosiane, Tshegofalang, Munoz, Julian, Murray, Steven, Neben, Abraham, Nikolic, Bojan, Nunhokee, Chuneeta Devi, Parsons, Aaron, Patra, Nipanjana, Pieterse, Samantha, Pober, Jonathan, Qin, Yuxiang, Razavi-Ghods, N., Reis, Itamar, Ringuette, Jon, Robnett, James, Rosie, Kathryn, Santos, Mario, Sikder, Sudipta, Sims, Peter, Smith, Craig, Syce, Angelo, Thyagarajan, Nithyanandan, Williams, Peter, & Zheng, Haoxuan (2022). HERA Phase I Limits on the Cosmic 21-cm Signal: Constraints on Astrophysics and Cosmology During the Epoch of Reionization. The Astrophysical Journal, 924(2), 51. [ DOI | arXiv ]
  • Markov, V., Carniani, S., Vallini, L., Ferrara, A., Pallottini, A., Maiolino, R., Gallerani, S., & Pentericci, L. (2022). The interstellar medium of high-redshift galaxies: Gathering clues from C III] and [C II] lines. Astronomy & Astrophysics, 663, A172. [ DOI ]
  • Onoja, A., Picchiotti, N., Fallerini, C., Baldassarri, M., Fava, F., Colombo, F., Chiaromonte, F., Renieri, A., Furini, S., & Raimondi, F. (2022). An explainable model of host genetic interactions linked to COVID-19 severity. Communications Biology, 5, 1133. [ DOI ]
  • Sagresti, Luca, Peri, Lorenzo, Ceccarelli, Giacomo, & Brancato, Giuseppe (2022). Stochastic model of solvent exchange in the first coordination shell of aqua ions. Journal of Chemical Theory and Computation, 18(5), 3164–3173. PMID: 35471007. [ DOI ]
  • Gómez, Sara, Egidi, Franco, Puglisi, Alessandra, Giovannini, Tommaso, Rossi, Barbara, & Cappelli, Chiara (2022). Unlocking the power of resonance raman spectroscopy: The case of amides in aqueous solution. Journal of Molecular Liquids, 346, 117841. [ DOI ]
  • Gómez, Sara, Rojas-Valencia, Natalia, Giovannini, Tommaso, Restrepo, Albeiro, & Cappelli, Chiara (2022). Ring vibrations to sense anionic ibuprofen in aqueous solution as revealed by resonance raman. Molecules, 27(2), 442. [ DOI ]
  • Lafiosca, Piero, Gómez, Sara, Giovannini, Tommaso, & Cappelli, Chiara (2022). Absorption properties of large complex molecular systems: The dftb/fluctuating charge approach. Journal of chemical theory and computation, 18(3), 1765–1779. [ DOI ]
  • Bonatti, Luca, Nicoli, Luca, Giovannini, Tommaso, & Cappelli, Chiara (2022). In-silico design of graphene plasmonic hot-spots. Nanoscale Advances. [ DOI ]
  • Qin, Yuxiang, Mesinger, Andrei, Bosman, Sarah E. I., & Viel, Matteo (2021). Reionization and galaxy inference from the high-redshift Ly α forest. MNRAS, 506(2), 2390–2407. [ DOI | arXiv ]
  • Di Mascia, F., Gallerani, S., Ferrara, A., Pallottini, A., Maiolino, R., Carniani, S., & D’Odorico, V. (2021). The dust attenuation law in z 6 quasars. MNRAS, 506(3), 3946–3961. [ DOI | arXiv ]
  • Léon, Iker, Tasinato, Nicola, Spada, Lorenzo, Alonso, Elena R., Mata, Santiago, Balbi, Alice, Puzzarini, Cristina, Alonso, Jose L., & Barone, Vincenzo (2021). Looking for the elusive imine tautomer of creatinine: Different states of aggregation studied by quantum chemistry and molecular spectroscopy. ChemPlusChem. [ DOI ]
  • Qin, Yuxiang, Mesinger, Andrei, Greig, Bradley, & Park, Jaehong (2021). A tale of two sites - II. Inferring the properties of minihalo-hosted galaxies with upcoming 21-cm interferometers. MNRAS, 501(4), 4748–4758. [ DOI | arXiv ]
  • Greig, Bradley, Mesinger, Andrei, Koopmans, Léon V. E., Ciardi, Benedetta, Mellema, Garrelt, Zaroubi, Saleem, Giri, Sambit K., Ghara, Raghunath, Ghosh, Abhik, Iliev, Ilian T., Mertens, Florent G., Mondal, Rajesh, Offringa, André R., & Pandey, Vishambhar N. (2021). Interpreting LOFAR 21-cm signal upper limits at z ≍ 9.1 in the context of high-z galaxy and reionization observations. MNRAS, 501(1), 1–13. [ DOI | arXiv ]
  • Gomez, Santiago A, Rojas-Valencia, Natalia, Gomez, Sara, Cappelli, Chiara, & Restrepo, Albeiro (2021). The role of spike protein mutations in the infectious power of sars-cov-2 variants: A molecular interaction perspective. ChemBioChem. [ DOI ]
  • Rojas-Valencia, Natalia, Gómez, Sara, Núñez-Zarur, Francisco, Cappelli, Chiara, Hadad, Cacier, & Restrepo, Albeiro (2021). Thermodynamics and intermolecular interactions during the insertion of anionic naproxen into model cell membranes. The Journal of Physical Chemistry B, 125(36), 10383–10391. PMID: 34492187. [ DOI ]
  • Gómez, Sara, Rojas-Valencia, Natalia, Gómez, Santiago A., Cappelli, Chiara, Merino, Gabriel, & Restrepo, Albeiro (2021). A molecular twist on hydrophobicity. Chem. Sci., 12, 9233–9245. [ DOI ]
  • Egidi, Franco, Angelico, Sara, Lafiosca, Piero, Giovannini, Tommaso, & Cappelli, Chiara (2021). A polarizable three-layer frozen density embedding/molecular mechanics approach. The Journal of Chemical Physics, 154(16), 164107. [ DOI ]
  • Paolino, Marco, Giovannini, Tommaso, Manathunga, Madushanka, Latterini, Loredana, Zampini, Giulia, Pierron, Robin, Léonard, Jérémie, Fusi, Stefania, Giorgi, Gianluca, Giuliani, Germano, Cappelli, Andrea, Cappelli, Chiara, & Olivucci, Massimo (2021). On the transition from a biomimetic molecular switch to a rotary molecular motor. The Journal of Physical Chemistry Letters, 12(16), 3875–3884. PMID: 33856801. [ DOI ]
  • Marrazzini, Gioia, Giovannini, Tommaso, Scavino, Marco, Egidi, Franco, Cappelli, Chiara, & Koch, Henrik (2021). Multilevel density functional theory. Journal of Chemical Theory and Computation, 17(2), 791–803. PMID: 33449681. [ DOI ]
  • Gómez, Santiago A., Rojas-Valencia, Natalia, Gómez, Sara, Egidi, Franco, Cappelli, Chiara, & Restrepo, Albeiro (2021). Binding of sars-cov-2 to cell receptors: A tale of molecular evolution. ChemBioChem, 22(4), 724–732. [ DOI ]
  • Ambrosetti, Matteo, Skoko, Sulejman, Giovannini, Tommaso, & Cappelli, Chiara (2021). Quantum mechanics/fluctuating charge protocol to compute solvatochromic shifts. Journal of chemical theory and computation, 17(11), 7146–7156. [ DOI ]
  • Lafiosca, Piero, Giovannini, Tommaso, Benzi, Michele, & Cappelli, Chiara (2021). Going beyond the limits of classical atomistic modeling of plasmonic nanostructures. The Journal of Physical Chemistry C, 125(43), 23848–23863. [ DOI ]
  • Qin, Yuxiang, Poulin, Vivian, Mesinger, Andrei, Greig, Bradley, Murray, Steven, & Park, Jaehong (2020). Reionization inference from the CMB optical depth and E-mode polarization power spectra. MNRAS, 499(1), 550–558. [ DOI | arXiv ]
  • Murray, Steven, Greig, Bradley, Mesinger, Andrei, Muñoz, Julian, Qin, Yuxiang, Park, Jaehong, & Watkinson, Catherine (2020). 21cmFAST v3: A Python-integrated C code for generating 3D realizations of the cosmic 21cm signal. The Journal of Open Source Software, 5(54), 2582. [ DOI | arXiv ]
  • Skeidsvoll, Andreas S., Balbi, Alice, & Koch, Henrik (2020). Time-dependent coupled-cluster theory for ultrafast transient-absorption spectroscopy. Phys. Rev. A, 102, 023115. [ DOI ]
  • Skoko, Sulejman, Ambrosetti, Matteo, Giovannini, Tommaso, & Cappelli, Chiara (2020). Simulating absorption spectra of flavonoids in aqueous solution: A polarizable qm/mm study. Molecules, 25(24). [ DOI ]
  • Giovannini, Tommaso, Egidi, Franco, & Cappelli, Chiara (2020). Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems. Phys. Chem. Chem. Phys., 22, 22864–22879. [ DOI ]
  • Marrazzini, Gioia, Giovannini, Tommaso, Egidi, Franco, & Cappelli, Chiara (2020). Calculation of linear and non-linear electric response properties of systems in aqueous solution: A polarizable quantum/classical approach with quantum repulsion effects. Journal of Chemical Theory and Computation, 16(11), 6993–7004. PMID: 33058671. [ DOI ]
  • Giovannini, Tommaso, Bonatti, Luca, Polini, Marco, & Cappelli, Chiara (2020). Graphene plasmonics: Fully atomistic approach for realistic structures. The Journal of Physical Chemistry Letters, 11(18), 7595–7602. PMID: 32805117. [ DOI ]
  • Giovannini, Tommaso, Egidi, Franco, & Cappelli, Chiara (2020). Molecular spectroscopy of aqueous solutions: a theoretical perspective. Chem. Soc. Rev., 49, 5664–5677. [ DOI ]
  • Rojas-Valencia, Natalia, Gómez, Sara, Montillo, Sebastian, Manrique-Moreno, Marcela, Cappelli, Chiara, Hadad, Cacier, & Restrepo, Albeiro (2020). Evolution of bonding during the insertion of anionic ibuprofen into model cell membranes. The Journal of Physical Chemistry B, 124(1), 79–90. PMID: 31790579. [ DOI ]
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