Personal information

Websites & social links

Personal Webpage
LinkedIn
Google Scholar

Other IDs

Scopus Author ID: 56300703100
ResearcherID: KIG-8904-2024

Keywords

Theoretical and Computational Chemistry, Photochemistry, Ab Initio Molecular Dynamics and Neural Network Force Field, Heterogeneous Catalysis, Reaction Discovery

Activities

Collapse all

Employment (4)

Italian Institute of Technology: Genoa, IT

2021-04 to present | Postdoctoral Associate
Employment
Source: Self-asserted source
Umberto Raucci

Stanford University: Stanford, CA, US

2019-01-07 to 2021-03 | Postdoctoral Associate
Employment
Source: Self-asserted source
Umberto Raucci

Chimie ParisTech: Paris, FR

2018-10-01 to 2018-12-31 | Postdoctoral Associate
Employment
Source: Self-asserted source
Umberto Raucci

University of Naples Federico II: Naples, Campania, IT

2016-08-01 to 2018-07-31 | Postdoctoral Associate
Employment
Source: Self-asserted source
Umberto Raucci

Education and qualifications (2)

American Chemical Society: Washington D.C., DC, US

ACS Reviewer Lab Certificate of Completion (ACS Reviewer Lab)
Education
Source: check_circle
American Chemical Society Reviewers Lab

University of Naples Federico II: Naples, Campania, IT

2013 to 2016 | PhD in Chemical Sciences
Education
Source: Self-asserted source
Umberto Raucci

Works (38)

Molecular dynamics-guided reaction discovery reveals endoperoxide-to-alkoxy radical isomerization as key branching point in α-pinene ozonolysis

Nature Communications
2025-01-14 | Journal article | Author
DOI: 10.1038/s41467-025-55985-w
Part of ISSN: 2041-1723
Contributors: Huan Yang; Umberto Raucci; Siddharth Iyer; Galib Hasan; Thomas Golin Almeida; Shawon Barua; Anni Savolainen; Juha Kangasluoma; Matti Petteri Rissanen; Hanna Tuula Katariina Vehkamäki et al.
Source: Self-asserted source
Umberto Raucci

Correlating enzymatic reactivity for different substrates using transferable data-driven collective variables

Proceedings of the National Academy of Sciences
2024-12-03 | Journal article
DOI: 10.1073/pnas.2416621121
Part of ISSN: 0027-8424
Part of ISSN: 1091-6490
Contributors: Dr. Sudip Das; Umberto Raucci; Rui P. P. Neves; Maria Joao Ramos; Parrinello Michele
Source: Self-asserted source
Umberto Raucci

A Stochastic Landscape Approach for Protein Folding State Classification

Journal of Chemical Theory and Computation
2024-06-26 | Journal article | Author
DOI: 10.1021/acs.jctc.4c00464
Part of ISSN: 1549-9618
Part of ISSN: 1549-9626
Contributors: Michael Faran; Dhiman Ray; Shubhadeep Nag; Umberto Raucci; Parrinello Michele; Gili Bisker
Source: Self-asserted source
Umberto Raucci

Kinetic View of Enzyme Catalysis from Enhanced Sampling QM/MM Simulations

Journal of Chemical Information and Modeling
2024-04-12 | Journal article | Author
DOI: 10.1021/acs.jcim.4c00475
Part of ISSN: 1549-9596
Part of ISSN: 1549-960X
Contributors: Dhiman Ray; Dr. Sudip Das; Umberto Raucci
Source: Self-asserted source
Umberto Raucci

How Does Structural Disorder Impact Heterogeneous Catalysts? The Case of Ammonia Decomposition on Non-stoichiometric Lithium Imide

ACS Catalysis
2024-01-10 | Journal article | Author
DOI: 10.1021/acscatal.3c05376
Part of ISSN: 2155-5435
Part of ISSN: 2155-5435
Contributors: Francesco Mambretti; Umberto Raucci; Manyi Yang; Michele Parrinello
Source: Self-asserted source
Umberto Raucci
grade
Preferred source (of 2)‎

Reactant-induced dynamics of lithium imide surfaces during the ammonia decomposition process

Nature Catalysis
2023-08-28 | Journal article | Author
DOI: 10.1038/s41929-023-01006-2
Part of ISSN: 2520-1158
Contributors: Manyi Yang; Umberto Raucci; Parrinello Michele
Source: Self-asserted source
Umberto Raucci
grade
Preferred source (of 2)‎

Photo-actuators via epitaxial growth of microcrystal arrays in polymer membranes

Nature Materials
2023-07-27 | Journal article | Author
DOI: 10.1038/s41563-023-01610-4
Part of ISSN: 1476-1122
Part of ISSN: 1476-4660
Contributors: Wenwen Xu; David M. Sanchez; Umberto Raucci; Hantao Zhou; Xinning Dong; Mingqiu Hu; Christopher Bardeen; Todd J. Martinez; Ryan Hayward
Source: Self-asserted source
Umberto Raucci
grade
Preferred source (of 2)‎

How and When Does an Enzyme React? Unraveling α-Amylase Catalytic Activity with Enhanced Sampling Techniques

ACS Catalysis
2023-06-01 | Journal article | Author
DOI: 10.1021/acscatal.3c01473
Part of ISSN: 2155-5435
Part of ISSN: 2155-5435
Contributors: Dr. Sudip Das; Umberto Raucci; Rui P. P. Neves; Maria Joao Ramos; Michele Parrinello
Source: Self-asserted source
Umberto Raucci
grade
Preferred source (of 2)‎

Interactive Quantum Chemistry Enabled by Machine Learning, Graphical Processing Units, and Cloud Computing

Annual Review of Physical Chemistry
2023-04-20 | Journal article
DOI: 10.1146/annurev-physchem-061020-053438
Part of ISSN: 0066-426X
Part of ISSN: 1545-1593
Contributors: Umberto Raucci; Hayley Weir; Sukolsak Sakshuwong; Stefan Seritan; Colton B. Hicks; Fabio Vannucci; Francesco Rea; Todd J. Martínez
Source: Self-asserted source
Umberto Raucci
grade
Preferred source (of 2)‎

Chiral photochemistry of achiral molecules

Nature Communications
2022-12 | Journal article
DOI: 10.1038/s41467-022-29662-1
Part of ISSN: 2041-1723
Source: Self-asserted source
Umberto Raucci
grade
Preferred source (of 2)‎

Enhanced Sampling Aided Design of Molecular Photoswitches

Journal of the American Chemical Society
2022-10-12 | Journal article
DOI: 10.1021/jacs.2c04419
Part of ISSN: 0002-7863
Part of ISSN: 1520-5126
Contributors: Umberto Raucci
Source: Self-asserted source
Umberto Raucci
grade
Preferred source (of 2)‎

A multi-stage single photochrome system for controlled photoswitching responses

Nature Chemistry
2022-06-09 | Journal article
DOI: 10.1038/s41557-022-00947-8
Part of ISSN: 1755-4330
Part of ISSN: 1755-4349
Source: Self-asserted source
Umberto Raucci
grade
Preferred source (of 2)‎

Bringing chemical structures to life with augmented reality, machine learning, and quantum chemistry

The Journal of Chemical Physics
2022-05-28 | Journal article
DOI: 10.1063/5.0090482
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Source: Self-asserted source
Umberto Raucci
grade
Preferred source (of 2)‎

Discover, Sample, and Refine: Exploring Chemistry with Enhanced Sampling Techniques

The Journal of Physical Chemistry Letters
2022-02-17 | Journal article
DOI: 10.1021/acs.jpclett.1c03993
Part of ISSN: 1948-7185
Part of ISSN: 1948-7185
Source: Self-asserted source
Umberto Raucci
grade
Preferred source (of 2)‎

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
2021 | Journal article
DOI: 10.1039/d1sc01238j
Part of ISSN: 2041-6520
Contributors: Federico Coppola; Paola Cimino; Umberto Raucci; Maria Gabriella Chiariello; Alessio Petrone; Nadia Rega
Source: Self-asserted source
Umberto Raucci via Crossref Metadata Search
grade
Preferred source (of 2)‎

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
2021-11-11 | Journal article
DOI: 10.1021/jacs.1c06648
Part of ISSN: 0002-7863
Part of ISSN: 1520-5126
Source: Self-asserted source
Umberto Raucci
grade
Preferred source (of 2)‎

Structural Origin and Vibrational Fingerprints of the Ultrafast Excited State Proton Transfer of the Pyranine-Acetate Complex in Aqueous Solution

The Journal of Physical Chemistry B
2021-09-02 | Journal article
DOI: 10.1021/acs.jpcb.1c05590
Part of ISSN: 1520-6106
Part of ISSN: 1520-5207
Source: Self-asserted source
Umberto Raucci
grade
Preferred source (of 2)‎

Water-Mediated Excited State Proton Transfer of Pyranine–Acetate in Aqueous Solution: Vibrational Fingerprints from Ab Initio Molecular Dynamics

The Journal of Physical Chemistry A
2021-04 | Journal article
DOI: 10.1021/acs.jpca.1c00692
Part of ISSN: 1089-5639
Contributors: Maria Gabriella Chiariello; Umberto Raucci; Greta Donati; Nadia Rega
Source: Self-asserted source
Umberto Raucci via Crossref Metadata Search
grade
Preferred source (of 2)‎

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
2021-04-02 | Journal article
DOI: 10.1002/jcc.26505
Part of ISSN: 0192-8651
Contributors: Bernardino Tirri; Gloria Mazzone; Alistar Ottochian; Jerôme Gomar; Umberto Raucci; Carlo Adamo; Ilaria Ciofini
Source: Self-asserted source
Umberto Raucci via Crossref Metadata Search
grade
Preferred source (of 2)‎

Voice-controlled quantum chemistry

Nature Computational Science
2021-01 | Journal article
DOI: 10.1038/s43588-020-00012-9
Part of ISSN: 2662-8457
Contributors: Umberto Raucci; Alessio Valentini; Elisa Pieri; Hayley Weir; Stefan Seritan; Todd J. Martínez
Source: Self-asserted source
Umberto Raucci via Crossref Metadata Search
grade
Preferred source (of 2)‎

An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions

Journal of Computational Chemistry
2020 | Journal article
DOI: 10.1002/jcc.26224
EID:

2-s2.0-85085950338

Part of ISBN:

1096987X 01928651
Contributors: Raucci, U.; Chiariello, M.G.; Coppola, F.; Perrella, F.; Savarese, M.; Ciofini, I.; Rega, N.
Source: Self-asserted source
Umberto Raucci via Scopus - Elsevier
grade
Preferred source (of 2)‎

Shedding light on the interaction of polydatin and resveratrol with G-quadruplex and duplex DNA: a biophysical, computational and biological approach

International Journal of Biological Macromolecules
2020 | Journal article
DOI: 10.1016/j.ijbiomac.2019.10.160
EID:

2-s2.0-85076550517

Part of ISBN:

18790003 01418130
Contributors: Platella, C.; Raucci, U.; Rega, N.; D'Atri, S.; Levati, L.; Roviello, G.N.; Fuggetta, M.P.; Musumeci, D.; Montesarchio, D.
Source: Self-asserted source
Umberto Raucci via Scopus - Elsevier
grade
Preferred source (of 2)‎

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
2020-11-10 | Journal article
DOI: 10.1021/acs.jctc.0c00782
Part of ISSN: 1549-9618
Part of ISSN: 1549-9626
Source: Self-asserted source
Umberto Raucci
grade
Preferred source (of 2)‎

Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine

The Journal of Physical Chemistry Letters
2020-11-03 | Journal article
DOI: 10.1021/acs.jpclett.0c02766
Part of ISSN: 1948-7185
Part of ISSN: 1948-7185
Source: Self-asserted source
Umberto Raucci
grade
Preferred source (of 2)‎

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
2020-10-05 | Journal article
DOI: 10.1002/jcc.26384
Part of ISSN: 0192-8651
Part of ISSN: 1096-987X
Source: Self-asserted source
Umberto Raucci
grade
Preferred source (of 2)‎

Putting Photomechanical Switches to Work: An Ab Initio Multiple Spawning Study of Donor–Acceptor Stenhouse Adducts

The Journal of Physical Chemistry Letters
2020-09-08 | Journal article
DOI: 10.1021/acs.jpclett.0c02401
Part of ISSN: 1948-7185
Part of ISSN: 1948-7185
Source: Self-asserted source
Umberto Raucci
grade
Preferred source (of 2)‎

Iron(III) Complexes for Highly Efficient and Sustainable Ketalization of Glycerol: A Combined Experimental and Theoretical Study

ACS Omega
2019 | Journal article
DOI: 10.1021/acsomega.8b02546
EID:

2-s2.0-85059991472

Part of ISBN:

24701343
Contributors: Esposito, R.; Raucci, U.; Cucciolito, M.E.; Di Guida, R.; Scamardella, C.; Rega, N.; Ruffo, F.
Source: Self-asserted source
Umberto Raucci via Scopus - Elsevier
grade
Preferred source (of 2)‎

Unveiling anharmonic coupling by means of excited state ab initio dynamics: Application to diarylethene photoreactivity

Physical Chemistry Chemical Physics
2019 | Journal article
DOI: 10.1039/c8cp04707c
EID:

2-s2.0-85061477655

Part of ISBN:

14639076
Contributors: Chiariello, M.G.; Raucci, U.; Coppola, F.; Rega, N.
Source: Self-asserted source
Umberto Raucci via Scopus - Elsevier
grade
Preferred source (of 2)‎

Turn-on fluorescence detection of protein by molecularly imprinted hydrogels based on supramolecular assembly of peptide multi-functional blocks

Journal of Materials Chemistry B
2018 | Journal article
DOI: 10.1039/c7tb03107f
EID:

2-s2.0-85042611740

Part of ISBN:

2050750X 20507518
Contributors: Battista, E.; Scognamiglio, P.L.; Di Luise, N.; Raucci, U.; Donati, G.; Rega, N.; Netti, P.A.; Causa, F.
Source: Self-asserted source
Umberto Raucci via Scopus - Elsevier
grade
Preferred source (of 2)‎

Unveiling the structure of a novel artificial heme-enzyme with peroxidase-like activity: A theoretical investigation

Biopolymers
2018 | Journal article
DOI: 10.1002/bip.23225
EID:

2-s2.0-85052614087

Part of ISBN:

10970282 00063525
Contributors: Perrella, F.; Raucci, U.; Chiariello, M.G.; Chino, M.; Maglio, O.; Lombardi, A.; Rega, N.
Source: Self-asserted source
Umberto Raucci via Scopus - Elsevier
grade
Preferred source (of 2)‎

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

Journal of Computational Chemistry
2017 | Journal article
DOI: 10.1002/jcc.24780
EID:

2-s2.0-85017544609

Part of ISBN:

1096987X 01928651
Contributors: Savarese, M.; Raucci, U.; Fukuda, R.; Adamo, C.; Ehara, M.; Rega, N.; Ciofini, I.
Source: Self-asserted source
Umberto Raucci via Scopus - Elsevier
grade
Preferred source (of 2)‎

A qualitative model to identify non-radiative decay channels: the spiropyran as case study

Theoretical Chemistry Accounts
2016 | Journal article
DOI: 10.1007/s00214-016-1966-x
EID:

2-s2.0-84981266942

Part of ISBN:

1432881X
Contributors: Savarese, M.; Raucci, U.; Netti, P.A.; Adamo, C.; Rega, N.; Ciofini, I.
Source: Self-asserted source
Umberto Raucci via Scopus - Elsevier
grade
Preferred source (of 2)‎

On the different strength of photoacids

Theoretical Chemistry Accounts
2016 | Journal article
DOI: 10.1007/s00214-016-1879-8
EID:

2-s2.0-84963642253

Part of ISBN:

1432881X
Contributors: Cimino, P.; Raucci, U.; Donati, G.; Chiariello, M.G.; Schiazza, M.; Coppola, F.; Rega, N.
Source: Self-asserted source
Umberto Raucci via Scopus - Elsevier

Unveiling the Reactivity of a Synthetic Mimic of the Oxygen Evolving Complex

Journal of Physical Chemistry Letters
2016 | Journal article
DOI: 10.1021/acs.jpclett.6b02144
EID:

2-s2.0-85006829860

Part of ISBN:

19487185
Contributors: Raucci, U.; Ciofini, I.; Adamo, C.; Rega, N.
Source: Self-asserted source
Umberto Raucci via Scopus - Elsevier
grade
Preferred source (of 2)‎

Intrinsic and dynamical reaction pathways of an excited state proton transfer

Journal of Physical Chemistry B
2015 | Journal article
DOI: 10.1021/jp508947f
EID:

2-s2.0-84922807016

Part of ISBN:

15205207 15206106
Contributors: Raucci, U.; Savarese, M.; Adamo, C.; Ciofini, I.; Rega, N.
Source: Self-asserted source
Umberto Raucci via Scopus - Elsevier
grade
Preferred source (of 2)‎

Integration of binding peptide selection and multifunctional particles as tool-box for capture of soluble proteins in serum

Journal of the Royal Society Interface
2014 | Journal article
DOI: 10.1098/rsif.2014.0718
EID:

2-s2.0-84992010683

Part of ISBN:

17425662 17425689
Contributors: Cusano, A.M.; Causa, F.; Moglie, R.D.; Falco, N.; Scognamiglio, P.L.; Aliberti, A.; Vecchione, R.; Battista, E.; Marasco, D.; Savarese, M. et al.
Source: Self-asserted source
Umberto Raucci via Scopus - Elsevier
grade
Preferred source (of 2)‎

Modeling of charge transfer processes to understand photophysical signatures: The case of Rhodamine 110

Chemical Physics Letters
2014 | Journal article
DOI: 10.1016/j.cplett.2014.07.023
EID:

2-s2.0-84905163820

Part of ISBN:

00092614
Contributors: Savarese, M.; Raucci, U.; Netti, P.A.; Adamo, C.; Ciofini, I.; Rega, N.
Source: Self-asserted source
Umberto Raucci via Scopus - Elsevier
grade
Preferred source (of 2)‎

Non-radiative decay paths in rhodamines: New theoretical insights

Physical Chemistry Chemical Physics
2014 | Journal article
DOI: 10.1039/c4cp02622e
EID:

2-s2.0-84920865213

Part of ISBN:

14639076
Contributors: Savarese, M.; Raucci, U.; Adamo, C.; Netti, P.A.; Ciofini, I.; Rega, N.
Source: Self-asserted source
Umberto Raucci via Scopus - Elsevier
grade
Preferred source (of 2)‎

Peer review (25 reviews for 12 publications/grants)

Review activity for ACS catalysis. (2)
Review activity for Artificial intelligence chemistry. (3)
Review activity for ChemistrySelect (1)
Review activity for ChemSusChem (2)
Review activity for Journal of chemical education. (1)
Review activity for Journal of chemical theory and computation : (1)
Review activity for Journal of molecular graphics & modelling. (3)
Review activity for Journal of organic chemistry. (1)
Review activity for Journal of physical chemistry. (1)
Review activity for Molecular catalysis. (5)
Review activity for Physical chemistry chemical physics. (4)
Review activity for RSC advances (1)
How many people are using ORCID?