Umberto Raucci, Ph.D Personal data Address Department of Chemistry, Stanford University, Stanford, CA 94025, USA Email [email protected] Phone +39 3393447498 Education 2013-2016 PhD in Chemical Sciences (final defense 05/20/2016) University of Naples Federico II, Italy Supervisor: Prof. Nadia Rega Thesis: Modeling Artificial Leaf 2009-2012 Master degree in Chemical Sciences (110/110, 12/13/2012) University of Naples Federico II, Italy Supervisor: Prof. Nadia Rega Thesis: Density Functional Theory for Modeling of Proton Coupled Electron Trans- fer. The Case of Oligo-Peptides in Water Solution 2006-2009 Bachelor degree in Chemistry (summa cum laude, 03/24/2010) University of Naples Federico II, Italy. Supervisor: Prof. Orlando Crescenzi Thesis: Theoretical Models for an Accurate Description of Polypeptide Helical Struc- tures Partecipation to National and International Schools 2018 Theoretical Chemistry Summer School, Center for Quantum Molecular Design, Stanford University, Stanford, California (USA) 2016 VII National School of Photochemistry, Department of Chemistry “G.Ciamician”, University of Bologna, Bologna, Italy 2010 Hardware and Network Technician course, Study and Formation, Caserta, Italy Research and professional experiences 2019-present Postdoctoral Scholar in the group of Prof. T. J. Martinez, Department of Chem- istry, Stanford University, Stanford, California (USA) 2018 Postdoctoral Scholar in the group of Prof. C. Adamo within a L’Oréal collabora- tion, Ecole Nationale Superieure de Chimie de Paris, Paris, France (10/01/2018 - 12/16/2018) 2016-2018 Postdoctoral Scholar in the group of Prof. N. Rega, Department of Chemical Sci- ences, University of Naples Federico II, Naples, Italy (08/01/2016 - 07/31/2018) 2014-2018 Collaborator for the Gaussian Software development in the group of Prof. N. Rega 2017 Assistant instructor at the Gaussian Software Workshop, Santiago De Compostela, Spain, (10-14 Jul 2017) 2015 (May- Visiting Student in the group of Prof. C. Adamo at the Ecole Nationale Superieure Jul) de Chimie de Paris , Paris, France IT skills Operative systems: GNU/Linux, Mac OS X, Windows Programming: Fortran, Python Shells: Bash, Tcsh Computational chemistry programs: Gaussian, NAMD, Autodock, Lammps Others: Matlab, Octave 1 Awards 2017 Guido Barone Prize for the best Ph.D thesis, awarded by the Italian Chemical So- ciety (Campania Division) 2016 Best Poster Communication Prize at IV National Meeting of the Theoretical and Computational Chemistry division of the Italian Chemical Society 2013 Luigi Gomez Paloma Prize for the best master thesis, awarded by the Italian Chem- ical Society (Campania Division) Scientific interests-Keywords Ab-initio molecular dynamics, classical molecular dynamics, non periodic bound- ary conditions, QM/MM calculations, DFT, TD-DFT, artificial photosynthe- sis, proton coupled electron transfer reaction, photo-reactivity, spectroscopic properties, molecular docking Publications on international peer-reviewed journals 2019 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, just accepted 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, just accepted 2018 Perrella F., Raucci U., Chiariello M.G., Chino M., Maglio O., Lombardi A., Rega N., Un- veiling the Structure of a Novel Artificial Heme-Enzyme with Peroxidase-Like Activity: A Theoretical Investigation, Biopolymers, 2018, 109, e23225 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 2017 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 2016 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 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 P. Cimino, U. Raucci, G. Donati, M.G. Chiariello, M. Schiazza, F. Coppola, N.Rega, On the Different Strength of Photoacids, Theor. Chem. Acc., 2016, 135, 117 2015 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 2014 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 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 Reviewer activity for international journals Molecular Catalysis, Elsevier Theoretical Chemistry Accounts, Springer Teaching activity 2018 Italian Chemistry Olympiad for high school students – Preparation of regional and national tests 2013-2018 Computational Chemistry for master students in Chemical Sciences at the Uni- versity of Naples Federico II – Assistance for lectures and laboratory 2016-2018 Topics in Physical Chemistry for master students in Chemical Sciences at the University of Naples Federico II – Assistance for lectures and laboratory 2016-2018 Chemical Physics for bachelor students in Food science at the University of Naples Federico II – Assistance for lectures 2017 Coordination Compound Chemistry for master students in Chemical Sciences at the University of Naples Federico II – Assistance for lectures Thesis supervision 2017 Candidate: Federica Ferraro M.Sc. thesis, University of Naples Federico II, Italy Title: New Effective Potentials in Hybrid Implicit-Explicit Solvent Models Candidate: Maria Zoppi M.Sc. thesis, University of Naples Federico II, Italy Title: Modeling Non Aqueous Solvents in Molecular Dynamics Candidate: Emanuela Carrieri M.Sc. thesis, University of Naples Federico II, Italy Title: A Super Photoacid in Methanol Solution: Dynamical Tale of Its Photoreactivity 2016 Candidate: Fulvio Perrella M.Sc. thesis, University of Naples Federico II, Italy Title: A Theoretical Study on Mimochromes Candidate: Francesco Palmieri B.Sc. thesis, University of Naples Federico II, Italy Title: Exploring Lanthanides Solvation: Insights from Ab-Initio Molecular Dynamics 2015 Candidate: Martina Schiazza M.Sc. thesis, University of Naples Federico II, Italy Title: New Theoretical Tools for the Study of Strong Photoacids 3 Organization skills 2016-2018 Organization of the Open Day at the Department of Chemical Sciences, University of Naples Federico II, Italy 2017 Staff member of the XXVI National Meeting of the Italian Chemical Society, Paestum, Italy (September 10-14 2017) 2016 Staff member of the XLIV National meeting of the Physical Chemistry division of theItalian Chemical Society, University of Naples Federico II, Naples, Italy (September 20-23 2016) Invited Seminars Modeling Artificial Leaf, King Abdullah University of Science and Technology (Saudi Arabia), May 3 2018. Host: Prof. Luigi Cavallo Oral presentations to national and international conferences 2017 Raucci U., Rega N., “Exploring Ultrafast Photodynamics in Solution: A New Theoretical Challenge”, ERC-DREAMS Final Meeting: Advances in compu- tational modelling: from isolated molecules to soft matter, Scula Normale Su- periore, Pisa, Italy (November 29 - December 2 2017) Raucci U., Rega N., “Ab Initio Molecular Dynamics to Simulate Excited State Proton Transfer to Solvent: The Strange Case of a Super Photoacid in Water and Methanol Solution”, XXVI National Meeting of the Italian Chemical So- ciety, Paestum, Italy (September 10-14 2017) Raucci U., Rega N., “Excited State Proton Transfer to Solvent: A Dynamical Tale of a Super Photoacid in Water and Methanol Solution”, Workshop ERC: Development of a research environment for advanced modelling of soft matter, Anacapri, Isle of Capri, Italy (April 20-22 2017) 2016 Raucci U., Rega N., “Ab Initio Molecular Dynamics to Explore Different Time Scales in a Complex Reaction Space: The Simulation of Excited State Proton Transfer in Condensed Phase”, XLIV National meeting of the Physical Chem- istry division of the Italian Chemical Society, University of Naples Federico II, Naples, Italy (September 20-23 2016) 2015 Raucci U., Rega N., “Modeling of Proton Coupled Electron Transfer in the Framework of Density Functional Theory”, 2015 International Chemical Congress of Pacific Basin Societies (Pacifichem 2015, PAC CHEM 2015), Honolulu, USA, (December 15–20 2015) Raucci U., Rega N., “Ab Initio Molecular Dynamics Combined with