Pubblicazioni
2025
Das S., Raucci U., Trizio E., Kang P., Neves R.P., Ramos M.J., Parrinello M.
A Machine Learning-Driven, Probability-Based Approach to Enzyme Catalysis
ACS Catalysis, vol. 15, (no. 11), pp. 9785-9792
2025
Raucci U.
Capturing Excited State Proton Transfer Dynamics with Reactive Machine Learning Potentials
Journal of Physical Chemistry Letters, pp. 4900-4906
2025
Tosello Gardini A., Raucci U., Parrinello M.
Machine learning-driven molecular dynamics unveils a bulk phase transformation driving ammonia synthesis on barium hydride
Nature Communications, vol. 16, (no. 1)
2025
Yang H., Raucci U., Iyer S., Hasan G., Golin Almeida T., Barua S., Savolainen A., Kangasluoma J., Rissanen M., Vehkamaki H., Kurten T.
Molecular dynamics-guided reaction discovery reveals endoperoxide-to-alkoxy radical isomerization as key branching point in α-pinene ozonolysis
Nature Communications, vol. 16, (no. 1)
2025
Cigrang L.L.E., Curchod B.F.E., Ingle R.A., Kelly A., Mannouch J.R., Accomasso D., Alijah A., Barbatti M., Chebbi W., Doslic N., Eklund E.C., Fernandez-Alberti S., Freibert A., Gonzalez L., Granucci G., Hernandez F.J., Hernandez-Rodriguez J., Jain A., Janos J., Kassal I., Kirrander A., Lan Z., Larsson H.R., Lauvergnat D., Le De B., Lee Y., Maitra N.T., Min S.K., Pelaez D., Picconi D., Qiu Z., Raucci U., Robertson P., Sangiogo Gil E., Sapunar M., Schurger P., Sinnott P., Tretiak S., Tikku A., Vindel-Zandbergen P., Worth G.A., Agostini F., Gomez S., Ibele L.M., Prlj A.
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Journal of Physical Chemistry A, vol. 129, (no. 31), pp. 7023-7050
2025
Seal A., Perego S., Hennefarth M.R., Raucci U., Bonati L., Ferguson A.L., Parrinello M., Gagliardi L.
Weighted active space protocol for multireference machine-learned potentials
Proceedings of the National Academy of Sciences of the United States of America, vol. 122, (no. 38)
2024
Faran M., Ray D., Nag S., Raucci U., Parrinello M., Bisker G.
A Stochastic Landscape Approach for Protein Folding State Classification
Journal of Chemical Theory and Computation
2024
Das S., Raucci U., Neves R.P.P., Ramos M.J., Parrinello M.
Correlating enzymatic reactivity for different substrates using transferable data-driven collective variables
Proceedings of the National Academy of Sciences of the United States of America, vol. 121, (no. 49)
2024
Mambretti F., Raucci U., Yang M., Parrinello M.
How Does Structural Disorder Impact Heterogeneous Catalysts? The Case of Ammonia Decomposition on Non-stoichiometric Lithium Imide
ACS Catalysis, vol. 14, (no. 3), pp. 1252-1256
2024
Ray D., Das S., Raucci U.
Kinetic View of Enzyme Catalysis from Enhanced Sampling QM/MM Simulations
Journal of Chemical Information and Modeling, vol. 64, (no. 9), pp. 3953-3958
2023
Das S., Raucci U., Neves R.P.P., Ramos M.J., Parrinello M.
How and When Does an Enzyme React? Unraveling α-Amylase Catalytic Activity with Enhanced Sampling Techniques
ACS Catalysis, vol. 13, (no. 12), pp. 8092-8098
2023
Raucci U., Weir H., Sakshuwong S., Seritan S., Hicks C.B., Vannucci F., Rea F., Martinez T.J.
Interactive Quantum Chemistry Enabled by Machine Learning, Graphical Processing Units, and Cloud Computing
Annual Review of Physical Chemistry, vol. 74, pp. 313-336
2023
Xu W., Sanchez D.M., Raucci U., Zhou H., Dong X., Hu M., Bardeen C.J., Martinez T.J., Hayward R.C.
Photo-actuators via epitaxial growth of microcrystal arrays in polymer membranes
Nature Materials, vol. 22, (no. 9), pp. 1152-1159
2023
Yang M., Raucci U., Parrinello M.
Reactant-induced dynamics of lithium imide surfaces during the ammonia decomposition process
Nature Catalysis, vol. 6, (no. 9), pp. 829-836
2022
Stricker F., Sanchez D.M., Raucci U., Dolinski N.D., Zayas M.S., Meisner J., Hawker C.J., Martinez T.J., Read de Alaniz J.
A multi-stage single photochrome system for controlled photoswitching responses
Nature Chemistry, vol. 14, (no. 8), pp. 942-948