IIT Publications Search

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
Raucci U., Perrella F., Donati G., Zoppi M., Petrone A., Rega N.
Ab-initio molecular dynamics and hybrid explicit-implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study
Journal of Computational Chemistry, vol. 41, (no. 26), pp. 2228-2239
Raucci U., Chiariello M.G., Coppola F., Perrella F., Savarese M., Ciofini I., Rega N.
An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions
Journal of Computational Chemistry, vol. 41, (no. 20), pp. 1835-1841
Raucci U., Chiariello M.G., Rega N.
Modeling Excited-State Proton Transfer to Solvent: A Dynamics Study of a Super Photoacid with a Hybrid Implicit/Explicit Solvent Model
Journal of Chemical Theory and Computation, vol. 16, (no. 11), pp. 7033-7043
Raucci U., Savarese M., Adamo C., Ciofini I., Rega N.
Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine
Journal of Physical Chemistry Letters, vol. 11, (no. 22), pp. 9738-9744