Publications
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
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
2022
Sakshuwong S., Weir H., Raucci U., Martinez T.J.
Bringing chemical structures to life with augmented reality, machine learning, and quantum chemistry
Journal of Chemical Physics, vol. 156, (no. 20)
2022
Raucci U., Weir H., Bannwarth C., Sanchez D.M., Martinez T.J.
Chiral photochemistry of achiral molecules
Nature Communications, vol. 13, (no. 1)
2022
Raucci U., Rizzi V., Parrinello M.
Discover, Sample, and Refine: Exploring Chemistry with Enhanced Sampling Techniques
Journal of Physical Chemistry Letters, vol. 13, (no. 6), pp. 1424-1430
2022
Raucci U., Sanchez D.M., Martinez T.J., Parrinello M.
Enhanced Sampling Aided Design of Molecular Photoswitches
Journal of the American Chemical Society, vol. 144, (no. 42), pp. 19265-19271
2021
Tirri B., Mazzone G., Ottochian A., Gomar J., Raucci U., Adamo C., Ciofini I.
A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study
Journal of Computational Chemistry, vol. 42, (no. 15), pp. 1054-1063
2021
Coppola F., Cimino P., Raucci U., Chiariello M.G., Petrone A., Rega N.
Exploring the Franck-Condon region of a photoexcited charge transfer complex in solution to interpret femtosecond stimulated Raman spectroscopy: excited state electronic structure methods to unveil non-radiative pathways
Chemical Science, vol. 12, (no. 23), pp. 8058-8072
2021
Sanchez D.M., Raucci U., Martinez T.J.
In Silico Discovery of Multistep Chemistry Initiated by a Conical Intersection: The Challenging Case of Donor-Acceptor Stenhouse Adducts
Journal of the American Chemical Society, vol. 143, (no. 48), pp. 20015-20021
2021
Chiariello M.G., Donati G., Raucci U., Perrella F., Rega N.
Structural Origin and Vibrational Fingerprints of the Ultrafast Excited State Proton Transfer of the Pyranine-Acetate Complex in Aqueous Solution
Journal of Physical Chemistry B, vol. 125, (no. 36), pp. 10273-10281