IIT Publications Search

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
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
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
Yang M., Raucci U., Parrinello M.
Reactant-induced dynamics of lithium imide surfaces during the ammonia decomposition process
Nature Catalysis
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
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)
Raucci U., Weir H., Bannwarth C., Sanchez D.M., Martinez T.J.
Chiral photochemistry of achiral molecules
Nature Communications, vol. 13, (no. 1)
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
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
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
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
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
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
Raucci U., Valentini A., Pieri E., Weir H., Seritan S., Martinez T.J.
Voice-controlled quantum chemistry
Nature Computational Science
Chiariello M.G., Raucci U., Donati G., Rega N.
Water-Mediated Excited State Proton Transfer of Pyranine-Acetate in Aqueous Solution: Vibrational Fingerprints from Ab Initio Molecular Dynamics
Journal of Physical Chemistry A, vol. 125, (no. 17), pp. 3569-3578