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 computational 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 Different Solvation Models for Simulating Excited State Proton Transfer”, 2015 Inter- national Chemical Congress of Pacific Basin Societies (Pacifichem 2015, PAC CHEM 2015), Honolulu, USA, (December 15–20 2015)

4 Poster and communications presented in national and international meetings

2018 Raucci U., Rega N., ”Modeling Artificial Leaf”, 9th European Symposium on computing π- conjugated compounds, Naples, Italy (January 18-19 2018), Poster

Cimino P., Raucci U., Chiariello M. G., Coppola F., Rega N., ”Ultrafast Photo-Induced Dynamics of a Charge Transfer Dimer: A Time Resolved Vibrational Analysis to Look at the Real Time Molecular Motion”, 9th European Symposium on computing π-conjugated compounds, Naples, Italy (January 18-19 2018), Poster

Perrella F.∗, Raucci U., Rega N., ”Shedding Light on the Origin of Soret Band Cotton Effect in Heme-Proteins: Insight from Biomimetic Models”, 9th European Symposium on computing π-conjugated compounds, Naples, Italy (January 18-19 2018), Talk

2017 Perrella F., Raucci U., Rega N., ”Vibrational Fingerprints of a Promising Mimic of the Oxygen Evolving Complex”, ERC-DREAMS Final Meeting: Advances in computational modelling: from isolated molecules to soft matter, Scula Normale Superiore, Pisa, Italy (November 29 - December 2 2017), Poster

Perrella F., Raucci U., Rega N., ”Vibrational Fingerprints of a Promising Mimic of the Oxy- gen Evolving Complex”, XXVI National Meeting of the Italian Chemical Society, Paestum, Italy (September 10-14 2017), Poster

2016 Raucci U., Rega N., ”Modeling Excited State Proton Transfer to Solvent: A Dynamics Study of a Super Photoacid with an Hybrid Implicit/Explicit Solvent Model” IV National Meeting of the Theoretical and Computational Chemistry division of the Italian Chemical Society, Scuola Normale Superiore, Pisa, Italy (October 3-5 2016), Poster

Raucci U., Rega N., ”Ab Initio Molecular Dynamics to Explore Different Time Scales ina Complex Reaction Space: The Simulation of Excited State Proton Transfer in Condensed Phase”, Theory and Applications of computational chemistry (TACC), University of Wash- ington, Seattle, USA (August 28 - September 2 2016 ), Poster.

2015 Raucci U., Savarese M., Rega N., ”Another Brick in the Wall of PCET Reactions: A DFT Point of View” Charge Transfer Modeling in chemistry: new methods and solutions for a long-standing problem, Chimie ParisTech, Paris, France (April 7-10 2015), Poster

2014 Raucci U., Savarese M., Rega N., ”Another Brick in the Wall of PCET Reactions: A DFT Point of View” 248th ACS National MeetingACS Meetings, Photoinduced Proton Transfer in Chemistry and Biology, San Francisco, USA, (August 10-14 2014), Poster

Rega N.∗, Ciofini I., Adamo C., Petrone A., Savarese M., Donati G., RaucciU. ”Excited State Proton Transfer Reactions and DFT: Old and New Challenges”, 248th ACS National MeetingACS Meetings, Photoinduced Proton Transfer in Chemistry and Biology, San Fran- cisco, USA, (August 10-14 2014), Talk

Raucci U., Savarese M., Rega N., ”A Stairway to Heaven of Charge Transfer Systems: In- sights from Theory”, Winter Modeling Workshop, University of Modena, (March 3-4 2013), Poster

Savarese M.∗, Raucci U., Netti P.A., Adamo C., Ciofini I., Rega N., ”New Metrics from DFT to Study Photo Reactions” Winter Modeling Workshop, University of Modena, (March 3-4 2013), Talk

2013 Raucci U., Savarese M., Rega N., “Density Functional Theory for Modeling of Proton Cou- pled Electron Transfer: The Case of Oligo-Peptides in Water Solution”, International Work- shop on Protein Electron Transfer: from fundamentals to applications for Health, Modena, Italy (October 29-30 2013), Poster

5 Raucci U., Savarese M., Rega N., “Density Functional Theory for Modeling of Proton Cou- pled Electron Transfer: The Case of Oligo-Peptides in Water Solution”, XLI National meeting of the Physical Chemistry division of the Italian Chemical Society, University of Alessan- dria, Alessandria, Italy (June 23-27 2013), Poster

Professional societies 2013-present Member of the Italian Chemical Society 2016 Qualified Chemistry