Postdoctoral Researcher, IIT Genoa, Italy

Who am I ?

I'm a Postdoctoral researcher in the Atomistic Simulations group at the Italian Institute of Technology, Genoa, Italy.
My research interests lie at the intersection of chemistry, and computer science. I develop and apply theoretical methods to explore photoinduced processes, and discover new chemical reactions in complex environments using enhanced sampling techniques. Alongside these research topics, I'm also interested in combining cutting-edge technologies in machine learning, cloud computing and augmented reality to develop interactive applications to make computational chemistry readily accessible for the wider community.



2013 - 2016

Ph.D Chemical Sciences, University of Naples Federico II (Italy)

2009 - 2012

M.Sc. Chemical Sciences, University of Naples Federico II (Italy)

2006 - 2009

B.Sc. Chemistry, University of Naples Federico II (Italy)

Research Experience

2021 - Present

Italian Institute of Technology (Italy)

Postdoctoral Researcher - Advisor: Prof. Michele Parrinello

2019 - 2021

Stanford University (USA)

Postdoctoral Researcher - Advisor: Prof. Todd J. Martínez

10/2018 - 12/2018

Chimie ParisTech, PSL University (France)

Postdoctoral Researcher - Advisor: Prof. Carlo Adamo

2016 - 2018

University of Naples Federico II (Italy)

Postdoctoral Researcher - Advisor: Prof. Nadia Rega

Scientific software contributions


Alexa skill for voice-controlled quantum chemistry


iOS mobile application for visualizing molecules in augmeted reality

TeraChem Web Services

Web based interface for quantum chemistry


Photochemical Reactions

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Modelling photochemical processes is far more challenging than computing ground state properties. Due to their very fast timescales (on the order of ~fs-ps), light-induced reactions are highly dynamical, non-equilibrium processes. I use GPU-accelerated multiconfigurational electronic structure theory coupled to ab initio multiple spawning to describe the natural evolution of both the nuclear and electronic degrees of freedom that govern the photorelaxation process. I have studied the photochemical behavior of several molecular photoswitches, suggesting new elements for the rational design of novel generations of chromophores with improved features.

Relevant Publications: [16], [18], [24], [27], [28]

Reaction Discovery

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Chemistry is mostly about discovering new molecules, determining their properties and characterizing chemical pathways. While the past was mainly dominated by heuristics and specialist chemical knowledge, the future will be monopolized by automated workflows for reaction discovery and refinement of the discovered paths. Various discovery-based methods have been proposed for characterizing the reaction space using ab initio molecular dynamics. Recently, I proposed a modular workflow for blind reaction discovery and determination of reaction paths using enhanced sampling techniques. My approach is based on a collective variable derived from spectral graph theory and on the explore variant of the OPES method to drive reaction discovery runs. This workflow requires minimal user input and extends the power of ab initio molecular dynamics to explore and characterize the reaction space. With this method I have investigated photomechanical switches, enzymatic processes and reactions relevant in atmospheric chemistry.

Relevant Publications: [26], [29], [31]

Natural User Interfaces for Quantum Chemistry

Quantum chemistry software typically requires coding expertise to install and run the software, specialized knowledge to prepare input files and parse the output, and access to high-performance computing resources. This results in a high barrier to entry for non-expert users. The recent ML-driven advances in image and speech recognition offer new routes to input molecular structures and initiate calculations. I combine these tools with cloud-based GPU-accelerated quantum chemistry and extended reality visualization to build a series of interactive quantum chemistry packages. These tools can compute quantum mechanical properties in real-time from hand-drawn structures or voice input. Try them now!

Relevant Publications: [23], [25], [30]

Computational Catalysis

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The development of efficient catalysts is essential for the transition to a green economy. Nevertheless, large-scale production of chemicals often occurs under extreme conditions of temperature and pressure, which can be so extreme that conducting simulations or experiments becomes challenging, if not impossible. In my research, I harness the power of neural network-based interatomic potentials and enhanced sampling techniques to investigate heterogeneous catalytic processes under conditions that mimic real-world operando conditions. This approach allowed to perform simulations of ab initio quality for challenging processes, such as ammonia decomposition on lithium imide and ammonia synthesis on barium hydride. Furthermore, in my research, I characterized homogeneous catalytic processes by employing a combination of hypotheses-driven and molecular dynamics-based strategies.

Relevant Publications: [7], [12], [33]


33. Yang M., Raucci U., Parrinello M., Reactant-Induced Dynamics of Lithium Imide Surfaces During the Ammonia Decomposition Process, Nat. Catal., 2023
32. Xu W., Sanchez D. M., Raucci U., Zhou H., Dong X., Hu M., Bardeen C. J., Martínez T. J., Hayward R. C., Photo-Actuators via Epitaxial Growth of Microcrystal Arrays in Polymer Membranes, Nat. Mater., 2023, 22, 1152
31. 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 Catal., 2023, 13, 8092
30. Raucci U., Weir H., Sakshuwong S., Seritan S., Hicks C., Vannucci F., Rea F., Martínez T. J., Interactive Quantum Chemistry Enabled by Machine Learning, Graphical Processing Units, and Cloud Computing, Annu. Rev. Phys. Chem., 2023, 74, 1
29. Raucci U., Sanchez D. M., Martínez T. J., Parrinello M., Enhanced Sampling Aided Design of Molecular Photoswitches, J. Am. Chem. Soc., 2022, 144, 19265
28. Stricker F., Sanchez D. M., Raucci U., Dolinski N. D., Zayas M. S., Meisner J., Hawker C. J., Martínez T. J., Read de Alaniz J., A Multi-Stage Single Photochrome System for Controlled Photoswitching Responses, Nat. Chem., 2022, 14, 942
27. Raucci U., Weir H., Bannwarth C., Sanchez D. M., Martínez T.J., Chiral photochemistry of achiral molecules, Nat. Commun., 2022, 13, 2091
26. Raucci U., Rizzi V., Parrinello M., Discover, Sample, and Refine: Exploring Chemistry with Enhanced Sampling Techniques, J. Phys. Chem. Lett., 2022, 13, 1424
25. Sakshuwong S., Weir H., Raucci U., Martínez T.J., Bringing Chemical Structures to Life with Augmented Reality, Machine Learning, and Quantum Chemistry, J. Chem. Phys., 2022, 156, 204801. Featured in: Chemistry World, Scilight
24. Sanchez D.M., Raucci U., Martínez T.J., In Silico Discovery of Multistep Chemistry Initiated by a Conical Intersection: The Challenging Case of Donor–Acceptor Stenhouse Adducts, J. Am. Chem. Soc., 2021, 48, 20015
23. Raucci U., Valentini A., Pieri E., Weir H.V., Seritan S., Martínez T.J. Voice-Controlled Quantum Chemistry, Nat. Comput. Science, 2021, 1, 42
22. Chiariello M. G., Donati G., Raucci U., Perrela F., Rega N., Structural Origin and Vibrational Fingerprints of the Ultrafast Excited State Proton Transfer of the Pyranine-Acetate Complex in Aqueous Solution, J. Phys. Chem. B, 2021, 36, 10273
21. 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, J. Phys. Chem. A, 2021, 17, 3569
20. 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 via Femtosecond Stimulated Raman Spectroscopy: Excited State Electronic Structure Methods to Unveil Non- Radiative Pathways, Chem. Sci., 2021, 12, 8058
19. Tirri B., Mazzone G., Ottochian A., Gomar J., Raucci U., Adamo C., Ciofini., A combined Monte Carlo/DFT Approach to Simulate UV‐vis Spectra of Molecules and Aggregates: Merocyanine Dyes as a Case Study, J. Comput. Chem., 2021, 42, 1054
18. Sanchez D.M., Raucci U., Ferreras K. N, Martínez T.J., Putting Photomechanical Switches to Work: An Ab Initio Multiple Spawning Study of Donor–Acceptor Stenhouse Adducts, J. Phys. Chem. Lett., 2020, 11, 7901
17. Raucci U., Savarese M., Adamo C., Ciofini I., Rega N., Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine, J. Phys. Chem. Lett., 2020, 11, 9738
16. 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, J. Chem. Theory and Comput., 2020, 16, 7033
15. Raucci U., Perrella F., Donati G., Zoppi N., Petrone A., Rega N., Ab-initio Molecular Dynamics and Hybrid Explicit-Implicit Solvation Model for Aqueous and non Aqueous Solvents: GFP Chromophore in Water and Methanol Solution as Case Study, J. Comput. Chem., 2020, 41, 2228
14. 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, J. Comput. Chem., 2020, 41, 1835
13. Platella C., Raucci U., Rega N., D’Atri S., Levati L., Roviello G., Fuggetta M.P., Musumeci D., Montesarchio D., Shedding Light on the Interaction of Polydatin and Resveratrol with G-Quadruplex and Duplex DNA: a Biophysical, Computational and Biological Approach, Int. J. Biol. Macromol., 2020, 151, 1163
12. Esposito R., Raucci U., Cucciolito M. E., Di Guida R., Scamardella C., Rega N., Ruffo F., Iron(III) Complexes for Highly Efficient and Sustainable Ketalization of Glycerol: A Combined Experimental and Theoretical Study, ACS Omega, 2019, 4, 688
11. Chiariello M. G., Raucci U., Coppola F., Rega N. Unveiling Anharmonic Coupling by Means of Excited State Ab Initio Dynamics: Application to Diarylethene Photoreactivity, Phys. Chem. Chem. Phys., 2019, 21, 3606
10. Perrella F., Raucci U., Chiariello M.G., Chino M., Maglio O., Lombardi A., Rega N., Unveiling the Structure of a Novel Artificial Heme-Enzyme with Peroxidase-Like Activity: A Theoretical Investigation, Biopolymers, 2018, 109, e23225
9. Battista E., Scognamiglio P.L., Di Luise N., Raucci U., Donati G., Rega N., P.A. Netti, Causa F., Turn-On Fluorescence Detection of Protein by Molecularly Imprinted Hydrogels Based on Supramolecular Assembly of Peptide Multi-Functional Blocks, J. Mater. Chem. B, 2018, 6, 1207
8. Savarese M., Raucci U., Fukuda R., Adamo C., Ehara M., Rega N., Ciofini I., Comparing the Performance of TD-DFT and SAC-CI Methods in the Description of Excited States Potential Energy Surfaces: an Excited State Proton Transfer Reaction as Case Study, J. Comput. Chem., 2017, 38, 1084
7. Raucci U., Ciofini I., Adamo C., Rega N., Unveiling the Reactivity of a Synthetic Mimic of the Oxygen Evolving Complex, J. Phys. Chem. Lett., 2016, 7, 5015
6. Savarese M., Raucci U., P.A. Netti, Adamo C., Rega N., Ciofini I., A Qualitative Model to Identify Non‑Radiative Decay Channels: the Spiropyran as Case Study, Theor. Chem. Acc., 2016, 135, 211
5. Cimino P., Raucci U., Donati G., Chiariello M.G., Schiazza M., Coppola F., Rega N., On the Different Strength of Photoacids, Theor. Chem. Acc., 2016, 135, 117
4. Raucci U., Savarese M., Adamo C., Ciofini I., Rega N., Intrinsic and Dynamical Reaction Pathways of an Excited State Proton Transfer, J. Phys. Chem. B, 2015, 119, 2650
3. Savarese M., Raucci U., Adamo C., Netti P.A., Ciofini I., Rega N., Non Radiative Decay Paths in Rhodamines: New Theoretical Insights, Phys. Chem. Chem. Phys., 2014, 16, 20681
2. Savarese M., Raucci U., Netti P.A., Adamo C.,Ciofini I., Rega N., Modeling of Charge Transfer Processes to Understand Photophysical Singatures: The Case of Rhodamine 110, Chem. Phys. Lett., 2014, 610, 148
1. Cusano A.M., Causa F., Della Moglie R., Falco N., Scogliamiglio P.L., Aliberti A., Vecchione R., Battista E., Marasco D., Savarese M., Raucci U., Rega N., Netti P.A., Integration of Binding Peptide Selection and Multifunctional Particles as Tool-Box for Capture of Soluble Protein in Serum, J. R. Soc. Interface, 2014, 11, 20140718