Personal information

Verified email addresses

Verified email domains

Astrochemistry, Chemical Kinetics, Computational Chemistry, Quantum Chemistry
Ireland, Italy

Biography

Since January 2025 I am a Fixed-Term Researcher at the Institute of Chemistry of OrganoMetallic Compounds of the Italian National Research Council, working in the Theoretical and Computational Chemistry Laboratory (ThC2-Lab).

I completed my bachelor's (2015) and master's (2017) degrees in Chemistry at the University of Florence, Italy. Then in 2022 I obtained my Ph.D. in Methods and Models for Molecular Sciences "magna cum laude" from Scuola Normale Superiore under the supervision of Prof. Vincenzo Barone.
From 2022 to 2024 I undertook a postdoc with Prof. Stephen Dooley in the School of Physics of Trinity College Dublin, Ireland.

Activities

Employment (3)

Consiglio Nazionale delle Ricerche - Istituto di Chimica dei Composti Organometallici: Pisa, IT

2025-01-02 to present | Fixed-Term Researcher
Employment
Source: Self-asserted source
Jacopo Lupi

Trinity College Dublin: Dublin, Dublin, IE

2022-09-15 to 2024-09-15 | Postdoctoral Researcher (School of Physics)
Employment
Source: Self-asserted source
Jacopo Lupi

Università degli Studi di Salerno: Fisciano, Campania, IT

2022-01-01 to 2022-09-14 | Research Assistant (Department of Pharmacy)
Employment
Source: Self-asserted source
Jacopo Lupi

Education and qualifications (3)

Scuola Normale Superiore: Pisa, Toscana, IT

2017-11-01 to 2022-07-25 | Ph.D. in Methods and Models for Molecular Sciences (SMART Lab)
Education
Source: Self-asserted source
Jacopo Lupi

Università degli Studi di Firenze: Firenze, Toscana, IT

2015-03-06 to 2017-07-17 | Master's Degree in Chemical Sciences (Department of Chemistry "Ugo Schiff")
Education
Source: Self-asserted source
Jacopo Lupi

Università degli Studi di Firenze: Firenze, Toscana, IT

2011-10-01 to 2015-02-26 | Bachelor’s Degree in Chemistry (Department of Chemistry "Ugo Schiff")
Education
Source: Self-asserted source
Jacopo Lupi

Works (17)

Xylopyranose ring‐opening by single and double proton transfers under pyrolysis conditions

2025-01-31 | Preprint
Contributors: Jacopo Lupi; Bernardo Ballotta; Leandro Ayarde-Henríquez; Stephen Dooley
Source: check_circle
Crossref

Ab initio conformational analysis of α/β-d-xylopyranose at pyrolysis conditions

Physical Chemistry Chemical Physics
2024 | Journal article
Contributors: Bernardo Ballotta; Jacopo Lupi; Leandro Ayarde-Henríquez; Stephen Dooley
Source: check_circle
Crossref

Hemicellulose Pyrolysis: Mechanism and Kinetics of Functionalized Xylopyranose

Physical Chemistry Chemical Physics
2024-04-04 | Journal article
Part of ISSN: 1463-9076
Part of ISSN: 1463-9084
Contributors: Leandro Ayarde-Henríquez; Jacopo Lupi; Stephen Dooley
Source: Self-asserted source
Jacopo Lupi
grade
Preferred source (of 2)‎

Ab Initio and Kinetic Modeling of β-d-Xylopyranose under Fast Pyrolysis Conditions

The Journal of Physical Chemistry A
2024-02-15 | Journal article
Contributors: Jacopo Lupi; Leandro Ayarde-Henríquez; Mark Kelly; Stephen Dooley
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free JunChS-F12 Model Chemistry

Journal of Chemical Theory and Computation
2023-06-27 | Journal article
Contributors: Vincenzo Barone; Jacopo Lupi; Zoi Salta; Nicola Tasinato
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Gliding on Ice in Search of Accurate and Cost-Effective Computational Methods for Astrochemistry on Grains: The Puzzling Case of the HCN Isomerization

Journal of Chemical Theory and Computation
2022-05-10 | Journal article
Contributors: Carmen Baiano; Jacopo Lupi; Vincenzo Barone; Nicola Tasinato
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

junChS and junChS-F12 Models: Parameter-free Efficient yet Accurate Composite Schemes for Energies and Structures of Noncovalent Complexes

Journal of Chemical Theory and Computation
2021-11-09 | Journal article
Contributors: Jacopo Lupi; Silvia Alessandrini; Cristina Puzzarini; Vincenzo Barone
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates

Journal of Chemical Theory and Computation
2021-08-10 | Journal article
Contributors: Vincenzo Barone; Jacopo Lupi; Zoi Salta; Nicola Tasinato
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Unraveling the role of additional OH-radicals in the H–Abstraction from Dimethyl sulfide using quantum chemical computations

Chemical Physics Letters
2020 | Journal article
EID:

2-s2.0-85076313231

Contributors: Salta, Z.; Lupi, J.; Tasinato, N.; Barone, V.; Ventura, O.N.
Source: Self-asserted source
Jacopo Lupi via Scopus - Elsevier
grade
Preferred source (of 2)‎

Methanimine as a Key Precursor of Imines in the Interstellar Medium: The Case of Propargylimine

The Astrophysical Journal Letters
2020-11-01 | Journal article
Contributors: Jacopo Lupi; Cristina Puzzarini; Vincenzo Barone
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

The Quest for a Plausible Formation Route of Formyl Cyanide in the Interstellar Medium: a State-of-the-art Quantum-chemical and Kinetic Approach

The Astrophysical Journal
2020-09-01 | Journal article
Contributors: Francesca Tonolo; Jacopo Lupi; Cristina Puzzarini; Vincenzo Barone
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

A twist on the reaction of the CN radical with methylamine in the interstellar medium: new hints from a state-of-the-art quantum-chemical study

Monthly Notices of the Royal Astronomical Society
2020-08-21 | Journal article
Contributors: Cristina Puzzarini; Zoi Salta; Nicola Tasinato; Jacopo Lupi; Carlo Cavallotti; Vincenzo Barone
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H2S + Cl System

Journal of Chemical Theory and Computation
2020-08-11 | Journal article
Contributors: Jacopo Lupi; Cristina Puzzarini; Carlo Cavallotti; Vincenzo Barone
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

The Role of State-of-the-Art Quantum-Chemical Calculations in Astrochemistry: Formation Route and Spectroscopy of Ethanimine as a Paradigmatic Case

Molecules
2020-06-22 | Journal article
Contributors: Carmen Baiano; Jacopo Lupi; Nicola Tasinato; Cristina Puzzarini; Vincenzo Barone
Source: check_circle
Crossref
grade
Preferred source (of 4)‎

Exploring the Maze of C2N2H5 Radicals and Their Fragments in the Interstellar Medium with the Help of Quantum-Chemical Computations

ACS Earth and Space Chemistry
2020-05-21 | Journal article
Contributors: Zoi Salta; Nicola Tasinato; Jacopo Lupi; Rahma Boussessi; Alice Balbi; Cristina Puzzarini; Vincenzo Barone
Source: check_circle
Crossref
grade
Preferred source (of 3)‎

H-Abstraction from Dimethyl Sulfide in the Presence of an Excess of Hydroxyl Radicals. A Quantum Chemical Evaluation of Thermochemical and Kinetic Parameters Unveils an Alternative Pathway to Dimethyl Sulfoxide

ACS Earth and Space Chemistry
2020-03-19 | Journal article
Contributors: Zoi Salta; Jacopo Lupi; Vincenzo Barone; Oscar N. Ventura
Source: check_circle
Crossref
grade
Preferred source (of 3)‎

Virtual reality tools for advanced modeling

AIP Conference Proceedings
2019 | Conference paper
EID:

2-s2.0-85071577671

Contributors: Lupi, J.; Martino, M.; Salvadori, A.; Rampino, S.; Mancini, G.; Barone, V.
Source: Self-asserted source
Jacopo Lupi via Scopus - Elsevier
grade
Preferred source (of 2)‎

Peer review (2 reviews for 2 publications/grants)

Review activity for ACS earth and space chemistry. (1)
Review activity for The journal of physical chemistry. (1)