2025
Bancone, N.; Pantaleone, S.; Ugliengo, P. ; Rimola, A.; Corno, M. Exploring Forsterite Surface Catalysis in HCN Polymerization: Computational Insights for Astrobiology and Prebiotic Chemistry ACS Earth Space Chem. 2025, 9, 303 10.1021/acsearthspacechem.4c00282
Ferrero, R.; Pantaleone, S.; Brunella, V.; Corno, M.; Jimenez-Oses, G.; Peccati, F. Host-Guest Dynamic Behavior of Melatonin Encapsulated in β-Cyclodextrin Nanosponges ACS Omega 2025, 10, 4660 10.1021/acsomega.4c09367
Pantaleone, S.; Corno, M.; Rimola, A.; Balucani, N.; Ugliengo, P. The Prebiotic Pathway from P-Bearing Iron Meteorites to Phosphates by DFT Modeling ACS Earth Space Chem. 2025, 9, 211 10.1021/acsearthspacechem.4c00321
Bulik, A.; Martínez-Bachs, B.; Bancone, N.; Mates-Torres, E.; Corno, M.; Ugliengo, P.; Rimola, A. Predicting accurate binding energies and vibrational spectroscopic features of interstellar icy species. A quantum mechanical study Phys. Chem. Chem. Phys. 2025, 27, 11907 10.1039/d5cp01151e
Bariosco, V.; Tinacci, L.; Pantaleone, S.; Ceccarelli, C.; Rimola, A.; Ugliengo, P. Gaseous methanol in cold environments: is thermal desorption from low binding energy sites the explanation? Mon. Not. R. Astron. Soc. 2025, 539, 82 10.1093/mnras/staf476
Pantaleone, S.; Tinacci, L.; Bariosco, V.; Rimola, A.; Ceccarelli, C.; Ugliengo, P. The role of the pre-exponential factor on temperature programmed desorption spectra: A computational study of frozen species on interstellar icy grain mantles J. Chem. Phys. 2025, 163, 044117 10.1063/5.0266978
Boitard-Crépeau, L.; Ceccarelli, C.; Beck, P.; Vacher, L.; Ugliengo, P. Was Earth's Water Acquired Locally during the Earliest Phases of the Solar System Formation? Astrophys. J. Lett. 2025, 991, L28 10.3847/2041-8213/ae0295
Mates-Torres, E.; Escolano Casado, G.; Mino, L.; Balucani, N.; Ugliengo, P. ; Rimola, A. Revealing SO2 and CO2 adsorption features on forsterite via IR spectroscopy and automated computational approaches Phys. Chem. Chem. Phys. 2025, 27, 13124 10.1039/d5cp01699a
Pantaleone, S.; De Gasperis, G.; Corno, M.; Rimola, A.; Balucani, N.; Ugliengo Atomistic Insights on Prebiotic Phosphorylation of Methanol from Schreibersite (Fe2NiP) Corrosion: Ab Initio Computational Study ACS Earth Space Chem. 2024, 8, 2310 10.1021/acsearthspacechem.4c00226
Bancone, N.; Santalucia, R.; Pantaleone, S.; Ugliengo, P.; Mino, L.; Rimola, A.; Corno, M. Unraveling the Interface Chemistry between HCN and Cosmic Silicates by the Interplay of Infrared Spectroscopy and Quantum Chemical Modeling J. Phys. Chem. C 2024, 128, 15171 10.1021/acs.jpcc.4c03454
Ferrero, R.; Pantaleone, S.; Gho, C.I.; Hoti, G; Trotta, F.; Brunella, V.; Corno, M. Unveiling the synergy: a combined experimental and theoretical study of β-cyclodextrin with melatonin J. Mater. Chem. B 2024, 12, 4004 10.1039/D3TB02795C
Gao, L.; Delle Piane, M.; Corno, M.; Jiang, F.; Raja, R.; Pera-Titus, M. Synthesis of amine derivatives from furoin and furil over a Ru/Al2O3 catalyst Catal. Sci. Technol. 2024, Catal. Sci. Technol., 2024, 14, 2593 10.1039/D3CY01605F
Mazzucco, A.; Dematteis, E.M.; Gulino, V.; Corno, M.; Sgroi, M.F.; Palumbo M. ; Baricco M. Experimental and Theoretical Studies of the LiBH4-LiI Phase Diagram RSC Adv. 2024, 14, 12038 10.1039/D4RA01642D
Pantaleone, S; Albanese, E.; Donà, L.; Corno, M.; Baricco, M.; Civalleri, B. Theoretical prediction of nanosizing effects and role of additives in the decomposition of Mg(BH4)2 RSC Adv. 2024, 14, 6398 10.1039/d3ra08710g
Pantaleone, S; Pellegrino, F.; Maurino, V.; Corno, M.; Ugliengo, P; Mino, L. Disclosing the true atomic structure of {001} facets in shape-engineered TiO2 anatase nanoparticles J. Mater. Chem. A 2024, 12, 4325 10.1039/d3ta06694k
Ferrero, S.; Ceccarelli, C.; Ugliengo, P.; , Sodupe, M.; Rimola, A. Formation of Interstellar Complex Organic Molecules on Water-rich Ices Triggered by Atomic Carbon Freezing Astrophys. J. 2024, 960, 22 10.3847/1538-4357/ad0547
Perrero, J., Beitia-Antero, L., Fuente, A., Ugliengo, P., Rimola, A. Theoretical modelling of the adsorption of neutral and charged sulphur-bearing species on to olivine nanoclusters Mon. Not. R. Astron. Soc. 2024, 527, 10697 10.1093/mnras/stad3896
Bariosco, V.; Tinacci, L.; Pantaleone, S.; Ceccarelli, C.; Rimola, A.; Corno, M.; Ugliengo, P. The binding energy distribution of H2S: why it is not the major sulphur reservoir of the interstellar ices Mon. Not. R. Astron. Soc. 2024, 531, 1371 10.1093/mnras/stae1210
Pantaleone, S.; Gho, C.I.; Ferrero, R.; Brunella, V.; Corno, M. Exploration of the Conformational Scenario for α-, β-, and γ-Cyclodextrins in Dry and Wet Conditions, from Monomers to Crystal Structures: A Quantum-Mechanical Study Int. J. Mol. Sci. 2023, 24, 16826 10.3390/ijms242316826
Bancone, N.; Pantaleone, S.; Ugliengo, P.; Rimola, A.; Corno, M. Adsorption of HCN on cosmic silicates: a periodic quantum mechanical study Phys. Chem. Chem. Phys. 2023, 25, 26797 10.1039/D3CP01459B
Pantaleone, S.; Corno, M.; Rimola, A.; Balucani, N.; Ugliengo, P. Computational Study on the Water Corrosion Process at Schreibersite (Fe2NiP) Surfaces: from Phosphide to Phosphates ACS Earth Space Chem. 2023, 7, 10, 2050 10.1021/acsearthspacechem.3c00167
Perrero, J., Ugliengo, P., Ceccarelli, C., Rimola, A. Quantum mechanical modelling of the grain-surface formation of acetaldehyde on H2O:CO dirty ice surfaces Mon. Not. R. Astron. Soc. 2023, 525, 2654 10.1093/mnras/stad2459
Pavan, C., Santalucia, R., Escolano-Casado, G., Ugliengo, P., Mino, L., Turci, F. Physico-Chemical Approaches to Investigate Surface Hydroxyls as Determinants of Molecular Initiating Events in Oxide Particle Toxicity Int. J. Mol. Sci. 2023, 24, 14 10.3390/ijms241411482
Ferrero, S., Ceccarelli, C., Ugliengo, P., Sodupe, M., Rimola, A. Formation of Complex Organic Molecules on Interstellar CO Ices? Insights from Computational Chemistry Simulations Astrophys. J. 2023, 951, 150 10.3847/1538-4357/acd192
Tinacci, L., Germain, A., Pantaleone, S., Ceccarelli, C., Balucani, N., Ugliengo, P. Theoretical Water Binding Energy Distribution and Snowline in Protoplanetary Disks Astrophys. J. 2023, 951, 32 10.3847/1538-4357/accae8
Tinacci, L., Ferrada-Chamorro, S., Ceccarelli, C., Pantaleone, S., Ascenzi, D., Maranzana, A., Balucani, N., Ugliengo, P. The GRETOBAPE Gas-phase Reaction Network: The Importance of Being Exothermic Astrophys. J. 2023, 266, 38 10.3847/1538-4365/accae9
Ferrero, S., Pantaleone, S., Ceccarelli, C., Ugliengo, P., Sodupe, M., Rimola, A. Where Does the Energy Go during the Interstellar NH3 Formation on Water Ice? A Computational Study Astrophys. J. 2023, 944, 142 10.3847/1538-4357/acae8e
Enrique-Romero, J., Rimola, A., Ceccarelli, C., Ugliengo, P., Balucani, N., Skouteris, D. A Computational Approach to Radical-Radical Reactivity on Amorphous Ice Astrophysics and Space Science Proceedings 2023, 59, 57 10.1007/978-3-031-29003-9_6
Hoti, G., Ferrero, R., Caldera, F., Trotta, F., Corno, M., Pantaleone, S., Desoky, M.M.H., Brunella, V. A Comparison between the Molecularly Imprinted and Non-Molecularly Imprinted Cyclodextrin-Based Nanosponges for the Transdermal Delivery of Melatonin Polymers 2023, 15, 1543 10.3390/polym15061543