High Performance Computing Center

Scuola Normale Superiore

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:

  • Harman Deep Kaur, Yuxiang Qin, Andrei Mesinger, Andrea Pallottini, Tassos Fragos, and Antara Basu-Zych. The 21-cm signal from the cosmic dawn: metallicity dependence of high-mass X-ray binaries. MNRAS , 513(4):5097–5108, July 2022. [  DOI  ]
  • A. Ferrara, L. Sommovigo, P. Dayal, A. Pallottini, R. J. Bouwens, V. Gonzalez, H. Inami, R. Smit, R. A. A. Bowler, R. Endsley, P. Oesch, S. Schouws, D. Stark, M. Stefanon, M. Aravena, E. da Cunha, I. De Looze, Y. Fudamoto, L. Graziani, J. Hodge, D. Riechers, R. Schneider, H. S. B. Algera, L. Barrufet, A. P. S. Hygate, I. Labbé, C. Li, T. Nanayakkara, M. Topping, and P. van der Werf. The ALMA REBELS Survey. Epoch of Reionization giants: Properties of dusty galaxies at z ≍ 7. MNRAS , 512(1):58–72, May 2022. [  DOI  | arXiv  ]
  • Julian B. Muñoz, Yuxiang Qin, Andrei Mesinger, Steven G. Murray, Bradley Greig, and Charlotte Mason. The impact of the first galaxies on cosmic dawn and reionization. MNRAS , 511(3):3657–3681, April 2022. [  DOI  | arXiv  ]
  • Tommaso Zana, Simona Gallerani, Stefano Carniani, Fabio Vito, Andrea Ferrara, Alessandro Lupi, Fabio Di Mascia, and Paramita Barai. Enhanced star formation in z 6 quasar companions. MNRAS , April 2022. [  DOI  | arXiv  ]
  • F. Rizzo, M. Kohandel, A. Pallottini, A. Zanella, A. Ferrara, L. Vallini, and S. Toft. Dynamical characterization of galaxies up to z ∼7. arXiv e-prints , page arXiv:2204.05325, April 2022. [  arXiv  ]
  • Andreas S. Skeidsvoll, Torsha Moitra, Alice Balbi, Alexander C. Paul, Sonia Coriani, and Henrik Koch. 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, February 2022. [  DOI  | http  ]
  • L. Sommovigo, A. Ferrara, A. Pallottini, P. Dayal, R. J. Bouwens, R. Smit, E. da Cunha, I. De Looze, R. A. A. Bowler, J. Hodge, H. Inami, P. Oesch, R. Endsley, V. Gonzalez, S. Schouws, D. Stark, M. Stefanon, M. Aravena, L. Graziani, D. Riechers, R. Schneider, P. van der Werf, H. Algera, L. Barrufet, Y. Fudamoto, A. P. S. Hygate, I. Labbé, Y. Li, T. Nanayakkara, and M. Topping. The REBELS ALMA Survey: cosmic dust temperature evolution out to z 7. MNRAS , February 2022. [  DOI  | arXiv  ]
  • Luca Sagresti, Lorenzo Peri, Giacomo Ceccarelli, and Giuseppe Brancato. Stochastic model of solvent exchange in the first coordination shell of aqua ions. Journal of Chemical Theory and Computation , 18(5):3164–3173, 2022. PMID: 35471007. [  DOI  | arXiv  | www:  ]
  • Sara Gómez, Franco Egidi, Alessandra Puglisi, Tommaso Giovannini, Barbara Rossi, and Chiara Cappelli. Unlocking the power of resonance raman spectroscopy: The case of amides in aqueous solution. Journal of Molecular Liquids , 346:117841, 2022. [  DOI  ]
  • Sara Gómez, Natalia Rojas-Valencia, Tommaso Giovannini, Albeiro Restrepo, and Chiara Cappelli. Ring vibrations to sense anionic ibuprofen in aqueous solution as revealed by resonance raman. Molecules , 27(2):442, 2022. [  DOI  ]
  • Piero Lafiosca, Sara Gómez, Tommaso Giovannini, and Chiara Cappelli. Absorption properties of large complex molecular systems: The dftb/fluctuating charge approach. Journal of chemical theory and computation , 18(3):1765–1779, 2022. [  DOI  ]
  • Luca Bonatti, Luca Nicoli, Tommaso Giovannini, and Chiara Cappelli. In-silico design of graphene plasmonic hot-spots. Nanoscale Advances , 2022. [  DOI  ]
  • David Prelogović, Andrei Mesinger, Steven Murray, Giuseppe Fiameni, and Nicolas Gillet. Machine learning astrophysics from 21 cm lightcones: impact of network architectures and signal contamination. MNRAS , 509(3):3852–3867, January 2022. [  DOI  | arXiv  ]
  • Ainulnabilah Nasirudin, David Prelogovic, Steven G. Murray, Andrei Mesinger, and Gianni Bernardi. Characterizing Beam Errors for Radio Interferometric Observations of Reionization. arXiv e-prints , page arXiv:2201.10798, January 2022. [  arXiv  ]
  • A. Pallottini, A. Ferrara, S. Gallerani, C. Behrens, M. Kohandel, S. Carniani, L. Vallini, S. Salvadori, V. Gelli, L. Sommovigo, V. D'Odorico, F. Di Mascia, and E. Pizzati. A survey of high- z galaxies: SERRA simulations. arXiv e-prints , page arXiv:2201.02636, January 2022. [  arXiv  ]
  • Yuxiang Qin, Andrei Mesinger, Sarah E. I. Bosman, and Matteo Viel. Reionization and galaxy inference from the high-redshift Ly α forest. MNRAS , 506(2):2390–2407, September 2021. [  DOI  | arXiv  ]
  • F. Di Mascia, S. Gallerani, A. Ferrara, A. Pallottini, R. Maiolino, S. Carniani, and V. D'Odorico. The dust attenuation law in z 6 quasars. MNRAS , 506(3):3946–3961, September 2021. [  DOI  | arXiv  ]
  • The HERA Collaboration, Zara Abdurashidova, James E. Aguirre, Paul Alexander, Zaki Ali, Yanga Balfour, Rennan Barkana, Adam Beardsley, Gianni Bernardi, Tashalee Billings, Judd Bowman, Richard Bradley, Phillip Bull, Jacob Burba, Steven Carey, Christopher Carilli, Carina Cheng, David DeBoer, Matthew Dexter, Eloy de Lera Acedo, Joshua Dillon, John Ely, Aaron Ewall-Wice, Nicolas Fagnoni, Anastasia Fialkov, Randall Fritz, Steven Furlanetto, Kingsley Gale-Sides, Brian Glendenning, Deepthi Gorthi, Bradley Greig, Jasper Grobbelaar, Ziyaad Halday, Bryna Hazelton, Stefan Heimersheim, Jacqueline Hewitt, Jack Hickish, Daniel Jacobs, Austin Julius, Nicholas Kern, Joshua Kerrigan, Piyanat Kittiwisit, Saul Kohn, Matthew Kolopanis, Adam Lanman, Paul La Plante, Telalo Lekalake, David Lewis, Adrian Liu, Yin-Zhe Ma, David MacMahon, Lourence Malan, Cresshim Malgas, Matthys Maree, Zachary Martinot, Eunice Matsetela, Andrei Mesinger, Jordan Mirocha, Mathakane Molewa, Miguel Morales, Tshegofalang Mosiane, Julian Munoz, Steven Murray, Abraham Neben, Bojan Nikolic, Chuneeta Devi Nunhokee, Aaron Parsons, Nipanjana Patra, Samantha Pieterse, Jonathan Pober, Yuxiang Qin, N. Razavi-Ghods, Itamar Reis, Jon Ringuette, James Robnett, Kathryn Rosie, Mario Santos, Sudipta Sikder, Peter Sims, Craig Smith, Angelo Syce, Nithyanandan Thyagarajan, Peter Williams, and Haoxuan Zheng. HERA Phase I Limits on the Cosmic 21-cm Signal: Constraints on Astrophysics and Cosmology During the Epoch of Reionization. arXiv e-prints , page arXiv:2108.07282, August 2021. [  arXiv  ]
  • Iker Léon, Nicola Tasinato, Lorenzo Spada, Elena R. Alonso, Santiago Mata, Alice Balbi, Cristina Puzzarini, Jose L. Alonso, and Vincenzo Barone. Looking for the elusive imine tautomer of creatinine: Different states of aggregation studied by quantum chemistry and molecular spectroscopy. ChemPlusChem , n/a(n/a), June 2021. [  DOI  | http  ]
  • Yuxiang Qin, Andrei Mesinger, Bradley Greig, and Jaehong Park. A tale of two sites - II. Inferring the properties of minihalo-hosted galaxies with upcoming 21-cm interferometers. MNRAS , 501(4):4748–4758, March 2021. [  DOI  | arXiv  ]
  • Catherine A. Watkinson, Bradley Greig, and Andrei Mesinger. Epoch of reionization parameter estimation with the 21-cm bispectrum. arXiv e-prints , page arXiv:2102.02310, February 2021. [  arXiv  ]
  • Santiago A Gomez, Natalia Rojas-Valencia, Sara Gomez, Chiara Cappelli, and Albeiro Restrepo. The role of spike protein mutations in the infectious power of sars-cov-2 variants: A molecular interaction perspective. ChemBioChem , n/a(n/a), 2021. [  DOI  | http  ]
  • Natalia Rojas-Valencia, Sara Gómez, Francisco Núñez-Zarur, Chiara Cappelli, Cacier Hadad, and Albeiro Restrepo. Thermodynamics and intermolecular interactions during the insertion of anionic naproxen into model cell membranes. The Journal of Physical Chemistry B , 125(36):10383–10391, 2021. PMID: 34492187. [  DOI  | http  ]
  • Sara Gómez, Natalia Rojas-Valencia, Santiago A. Gómez, Chiara Cappelli, Gabriel Merino, and Albeiro Restrepo. A molecular twist on hydrophobicity. Chem. Sci. , 12:9233–9245, 2021. [  DOI  | http  ]
  • Franco Egidi, Sara Angelico, Piero Lafiosca, Tommaso Giovannini, and Chiara Cappelli. A polarizable three-layer frozen density embedding/molecular mechanics approach. The Journal of Chemical Physics , 154(16):164107, 2021. [  DOI  | http  ]
  • Marco Paolino, Tommaso Giovannini, Madushanka Manathunga, Loredana Latterini, Giulia Zampini, Robin Pierron, Jérémie Léonard, Stefania Fusi, Gianluca Giorgi, Germano Giuliani, Andrea Cappelli, Chiara Cappelli, and Massimo Olivucci. On the transition from a biomimetic molecular switch to a rotary molecular motor. The Journal of Physical Chemistry Letters , 12(16):3875–3884, 2021. PMID: 33856801. [  DOI  | http  ]
  • Gioia Marrazzini, Tommaso Giovannini, Marco Scavino, Franco Egidi, Chiara Cappelli, and Henrik Koch. Multilevel density functional theory. Journal of Chemical Theory and Computation , 17(2):791–803, 2021. PMID: 33449681. [  DOI  | http  ]
  • Santiago A. Gómez, Natalia Rojas-Valencia, Sara Gómez, Franco Egidi, Chiara Cappelli, and Albeiro Restrepo. Binding of sars-cov-2 to cell receptors: A tale of molecular evolution. ChemBioChem , 22(4):724–732, 2021. [  DOI  | http  ]
  • Matteo Ambrosetti, Sulejman Skoko, Tommaso Giovannini, and Chiara Cappelli. Quantum mechanics/fluctuating charge protocol to compute solvatochromic shifts. Journal of chemical theory and computation , 17(11):7146–7156, 2021. [  DOI  ]
  • Piero Lafiosca, Tommaso Giovannini, Michele Benzi, and Chiara Cappelli. Going beyond the limits of classical atomistic modeling of plasmonic nanostructures. The Journal of Physical Chemistry C , 125(43):23848–23863, 2021. [  DOI  ]
  • Bradley Greig, Andrei Mesinger, Léon V. E. Koopmans, Benedetta Ciardi, Garrelt Mellema, Saleem Zaroubi, Sambit K. Giri, Raghunath Ghara, Abhik Ghosh, Ilian T. Iliev, Florent G. Mertens, Rajesh Mondal, André R. Offringa, and Vishambhar N. Pandey. 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, January 2021. [  DOI  | arXiv  ]
  • Yuxiang Qin, Vivian Poulin, Andrei Mesinger, Bradley Greig, Steven Murray, and Jaehong Park. Reionization inference from the CMB optical depth and E-mode polarization power spectra. MNRAS , 499(1):550–558, November 2020. [  DOI  | arXiv  ]
  • Steven Murray, Bradley Greig, Andrei Mesinger, Julian Muñoz, Yuxiang Qin, Jaehong Park, and Catherine Watkinson. 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, October 2020. [  DOI  | arXiv  ]
  • Andreas S. Skeidsvoll, Alice Balbi, and Henrik Koch. Time-dependent coupled-cluster theory for ultrafast transient-absorption spectroscopy. Phys. Rev. A , 102:023115, August 2020. [  DOI  | http  ]
  • Sulejman Skoko, Matteo Ambrosetti, Tommaso Giovannini, and Chiara Cappelli. Simulating absorption spectra of flavonoids in aqueous solution: A polarizable qm/mm study. Molecules , 25(24), 2020. [  DOI  | http  ]
  • Tommaso Giovannini, Franco Egidi, and Chiara Cappelli. Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems. Phys. Chem. Chem. Phys. , 22:22864–22879, 2020. [  DOI  | http  ]
  • Gioia Marrazzini, Tommaso Giovannini, Franco Egidi, and Chiara Cappelli. 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, 2020. PMID: 33058671. [  DOI  | http  ]
  • Tommaso Giovannini, Luca Bonatti, Marco Polini, and Chiara Cappelli. Graphene plasmonics: Fully atomistic approach for realistic structures. The Journal of Physical Chemistry Letters , 11(18):7595–7602, 2020. PMID: 32805117. [  DOI  | http  ]
  • Tommaso Giovannini, Franco Egidi, and Chiara Cappelli. Molecular spectroscopy of aqueous solutions: a theoretical perspective. Chem. Soc. Rev. , 49:5664–5677, 2020. [  DOI  | http  ]
  • Natalia Rojas-Valencia, Sara Gómez, Sebastian Montillo, Marcela Manrique-Moreno, Chiara Cappelli, Cacier Hadad, and Albeiro Restrepo. Evolution of bonding during the insertion of anionic ibuprofen into model cell membranes. The Journal of Physical Chemistry B , 124(1):79–90, 2020. PMID: 31790579. [  DOI  | http  ]
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