STARK – Spectroscopy, Thermochemistry And Reaction Kinetics

The group includes about 20 people, including permanent staff, research fellows and PhD students and carries out its activities on the second floor of Palazzo D'Ancona.

The scientific activities of the group are aimed at the development and application of theoretical-computational methodologies and protocols for the structural and spectroscopic characterization and the study of the chemical reactivity and reaction kinetics of molecular systems in the gas and condensed phase. The main applicative lines of research are listed below.

(1) Astrochemistry. Spectroscopic characterization and study of the formation mechanism in the gaseous phase and on interstellar dust grains of the molecules present in molecular clouds and planetary atmospheres.

(2) Environmental Chemistry. Spectroscopic characterization and definition of the degradation mechanism of environmental pollutants in the gas and condensed phase.

(3) Sustainable Chemistry. Simulation of chemical and chemical-physical processes at the interface of materials for environmental sustainability and energy efficiency.

(4) Methodological Development. New methods and models for the quantum study of spectroscopic, thermochemical and kinetic parameters.

Equipment

The group manages a network of computing workstations at Palazzo D'Ancona and the computing clusters “VILLAGE” and "AVOGADRO" at the SNS HPC centre.

Awards and acknowledgments

• Medaglia Roetti 2020 DCTC Società Chimica Italiana (N. Tasinato)
• Medaglia Avogadro 2020 della Società Chimica Italiana (V. Barone)
• Premio Italo-Francese 2019 della Società Chimica Francese (V. Barone)

Conferences and  workshops

• Summer Modelling 2024. 24 – 29 Settembre 2023, Castiglione della Pescaia.
• Winter Modelling 2023: New frontiers in astrochemistry and astrobiology. 23 – 24 February 2023, Napoli.
• VIII Congresso della Divisione di Chimica Teoria e Computazionale della Società Chimica Italiana. 20 – 22 September 2023, Pisa.

Pubblications  2023

1. N. Rais, Z. Salta, N. Tasinato, Thermochemistry and Kinetics of the OH- and Cl-Initiated Degradation Pathways of the HCFC-132b Atmospheric Pollutant. ACS Earth Space Chem. 7, 892 (2023)

2. V. Barone, J. Lupi, Z. Salta, N. Tasinato, Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free JunChS-F12 Model Chemistry. J. Chem. Theory Comput. 19, (2023)

3. V. Barone, G. Ceselin, F. Lazzari, N. Tasinato, Toward Spectroscopic Accuracy for the Structures of Large Molecules at DFT Cost: Refinement and Extension of the Nano-LEGO Approach, J. Phys. Chem. A 127, 5183−5192 (2023)

4. S. Di Grande, M. Kallay, V. Barone, Accurate thermochemistry at affordable cost by means of an improved version of the JunChS-F12 model chemistry, J. Comput. Chem. 44, 2149–2157 (2023)

5. V. Barone, S. Di Grande, C. Puzzarini, Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks, Molecules 28, 913 (2023)

6. V. Barone, S. Di Grande, F. Lazzari, M. Mendolicchio, Accurate Structures and Spectroscopic Parameters of Guanine Tautomers in the Gas Phase by the Pisa Conventional and Explicitly Correlated Composite Schemes (PCS and PCS-F12), J. Phys. Chem A 127, 6771-6778 (2023)

7. V. Barone, M. Fusè, F. Lazzari, G. Mancini, Benchmark Structures and Conformational Landscapes of Amino Acids in the Gas Phase: a Joint Venture of Machine Learning, Quantum Chemistry and Rotational Spectroscopy,  J. Chem. Theory Comput. DOI: 10.1021/acs.jctc.2c01143 (2023)

8. B. Balotta, E. Martinez- Núñez, S. Rampino, V. Barone, Competition between Abstraction and Addition Channels for the Reaction between the OH Radical and Vinyl Alcohol in the Interstellar Medium, ACS Earth Space Chem. 7, 1467-1477 (2023)

9. V. Barone, M. Fusè, R. Aguado, S. Potenti, I. Leon E. R. Alonso, S. Mata, F. Lazzari, G. Mancini, L. Spada, A. Gualandi, P. G. Cozzi, C. Puzzarini, J. L. Alonso,  Bringing Machine-Learning Enhanced Quantum Chemistry and Microwave Spectroscopy to Conformational Landscape Exploration: the Paradigmatic Case of 4-Fluoro-Threonine, Chemistry, Europ. J. e202203990 (2023)

Main national and international collaborations

Chimie ParisTech - PSL (Carlo Adamo), Consorzio INSTM (Vincenzo Barone), INAF - Osservatorio di Arcetri (Teresa Fornaro), Università di Bologna (Cristina Puzzarini), Università di Brescia (Giovanna Longhi), University of Budapest (Mihaly Kallay), Università Ca’ Foscari Venezia (Paolo Stoppa) University of Reading (Keith Shine), University of Uruguay (Oscar N. Ventura) Politecnico di Milano (Carlo Cavallotti), Gaussian Inc. (Mike Frisch, Giovanni Scalmani).