Publications

GoogleScholar

  1. Racioppi, S.; Zurek, E. Quantum Effects or Theoretical Artifacts? A Computational Reanalysis of Hydrogen at High-Pressure, arXiv:2510.02098. DOI
  2. Coleman, A. L.; Singh, S.; Lockard, T.; Ocampo, I. K. Lazicki, A. E.; Gorman, M. G.; Racioppi, S.; Krygier, A. G.; Wehrenberg, C. E.; Ahmad, R.; Hamel, S.; Han, S.; Ginnane, M. K.; Swift, D. C.; Bonev, S. A.; Zurek, E.; Duffy, T. S.; Eggert, J. H.; McNaney, J.; Smith, R. F. Body-centered cubic phase transformation in gold at TPa pressures, PRL, 2025. DOI
  3. Racioppi, S.; Zurek, E. Using Topology to Predict Electrides in the Solid State, J. Phys. Chem. A 2025, 129, 10031−10038. DOI
  4. Racioppi, S.; Zurek, E. Activation of Semicore Electrons in Alkali Metals and Their Role in the B1–B2 Phase Transition under Pressure. J. Am. Chem. Soc., 2025, 147, 5, 32745-32751. DOI
  5. Storm, C. V.; Racioppi, S.; Duff, M. J.; McHardy, J. D.; Zurek E.; McMahon, M. I. Experimental Evidence of Interstitial Electron Density in Transparent Dense Sodium. Commun. Mater., 2025, 6, 201. DOI
  6. Racioppi, S.; Zurek, E. High-Pressure Electrides: A Quantum Chemical Perspective, Annu. Rev. Mater. Res., 2025, 55, 421-442. DOI
  7. Racioppi, S.; Saffarin-Deemyad, I.; Holle, W.; Belli, F.; Ferry, R.; Kenney-Benson, C.; Smith, C. J., Zurek, E.; Deemyad, S. Lithium's low-temperature phase transitions: Insights into quantum lattice dynamics and superconductivity, PRB, 2025, 111, 054111. DOI
  8. Racioppi, S.; Zurek, E. Looking at High-Pressure Electrides Through the Lens of Quantum Crystallography: The Case of Simple Cubic Calcium, Acta Cryst., 2025, B81.DOI
  9. Racioppi, S.; De la Roza, A.; Hajinazar, S.; Zurek, E. Powder X-Ray Diffraction Assisted Evolutionary Algorithm for Crystal Structure Prediction, Digit. Discov., 2025, 4, 73-83.DOI
  10. Racioppi, S.; De la Roza, A.; Hajinazar, S.; Zurek, E. PXRD-Assisted Crystal Structure Predictions, Acta Cryst., 2024, A80, e396.DOI
  11. Racioppi, S.; P.; Hyldgaard, P.; Rahm, M. Quantifying Atomic Volume, Partial Charge and Electronegativity in Condensed Phases, J. Phys. Chem. C, 2024, 128, 4009-4017.DOI
  12. Racioppi, S.; Storm, C. V.; McMahon, M. I.; Zurek, E. On the Electride Nature of Na-hP4, Angew. Chem. Int. Ed. 2023, e202310802.DOI
  13. Racioppi, S.; Miao, M.; Zurek, E. Intercalating Helium into A-site Vacant Perovskites, Chem. Mater. 2023, 35, 4297-4310.DOI
  14. Fang, M.; Srikanth Kumar, G.; Racioppi, S.; Zhang, H.; Zurek, E.; Lin, Q. Hydrazonyl Sultones as Stable Tautomers of Highly Reactive Nitrile Imines for Fast Bioorthogonal Ligation Reaction, J. Am. Chem. Soc. 2023, 145, 18, 9959-9964.DOI
  15. Racioppi, S.; Lolur, P.; Hyldgaard, P.; Rahm, M. A Density Functional Theory for the Average Electron Energy, J. Chem. Theory Comput. 2023, 19, 799-807.DOI
  16. Antle, J.; Kimura, M.; Racioppi, S.; Lang, M.; Damon, C.; Gatley-Montross, C.; Sánchez B., L.; Miller, D.; Zurek, E.; Brown, A.; Gast, K.; Simpson, S. Applying Density Functional Theory to Common Organic Mechanisms: A Computational Exercise, J. Chem. Educ. 2023, 100, 355-360.DOI
  17. Racioppi, S.; Orian, L.; Gennaro, A.; Isse, A. Solvent Coordination Effect on Copper-Based Molecular Catalysts for Controlled Radical Polymerization, Catalysts 2022, 12, 1656.DOI
  18. Poręba, T.; Racioppi, S.; Garbarino, G.; Morgenroth, W.; Mezouar, M. Investigating the Structural Symmetrization of CsI3 at High Pressures through Combined X ray Diffraction Experiments and Theoretical Analysis, Inorg. Chem. 2022, 61, 109777-10985.DOI
  19. Della Pergola, R.; Garlaschelli, L.; Macchi, P.; Ruffo, R.; Racioppi, S.; Sironi, A. From Small Metal Clusters to Molecular Nanoarchitectures with Core-Shell Structure: Synthesis, Redox Fingerprint, Theoretical Analysis and Solid-State Structure of [Co38As12(CO)50]4-, Inorg. Chem. 2022, 61, 9888-9896.DOI
  20. Kumar, G. S.; Racioppi, S.; Zurek, E.; Lin, Q. Superfast Tetrazole−BCN Cycloaddition Reaction for Bioorthogonal Protein Labeling on Live Cells, J. Am. Chem. Soc. 2022, 144, 57–62.DOI
  21. Racioppi, S.; Rahm M. In-Situ Electronegativity and the Bridging of Chemical Bonding Concepts, Chem. Eur. J. 2021, 27, 18156-18167.DOI
  22. Racioppi, S.; Sironi, A.; Macchi, P. On Generalized Partition Methods for Interaction Energies, Phys. Chem. Chem. Phys. 2020, 24291-24298.DOI
  23. Racioppi, S.; Andrzejewski, M.; Colombo, V.; Sironi, A.; Macchi, P. Different Metallophilic Attitudes Revealed by Compression, Inorg. Chem. 2020, 59, 2223−2227.DOI
  24. Racioppi, S.; Della Pergola, R.; Colombo V.; Sironi, A.; Macchi, P. Electron Density Analysis of Metal Clusters with Semi-Interstitial Main Group Atoms. Chemical Bonding in [Co6X(CO)16]- Species, J. Phys. Chem. A 2018, 122, 5004-5015.DOI
  25. Della Pergola, R.; Sironi, A.; Colombo, V.; Garlaschelli, L.; Racioppi, S.; Sironi, A.; Macchi, P. Periodical trends in [Co6E(CO)16]- clusters: Structural, synthetic and energy changes produced by substitution of P with As, J. Organomet. Chem. 2017, 849-850, 130-136.DOI