Mario Barbatti

Mario Barbatti (born December 28, 1971) is a Brazilian physicist, computational theoretical chemist, and writer. He is specialized in the development and application of mixed quantum-classical dynamics for the study of molecular excited states.[1] He is also the leading developer of the Newton-X software package for dynamics simulations. Mario Barbatti held an A*Midex Chair of Excellence at the Aix Marseille University between 2015 and 2019, where he is a professor since 2015.

Mario Barbatti
BornDecember 28, 1971 (1971-12-28) (age 49)
Petropolis, Brazil
Alma materFederal University of Rio de Janeiro
Known forNewton-X and Mixed quantum-classical dynamics
AwardsA*Midex Chair of Excellence ERC Advanced Grant
Scientific career
FieldsTheoretical Chemistry
InstitutionsAix Marseille University (current)

Max Planck Institute for Coal Research

University of Vienna

Honors and awards
  • 2019: Opening lecture of the XX Brazilian Symposium of Theoretical Chemistry
  • 2019: ERC Advanced Grant. Mario Barbatti has been the first Brazilian scientist and the first computational chemist in France to receive this award
  • 2015: A*Midex Chair of Excellence

Scientific contributions, interests, and production

By the end of 2019, Mario Barbatti had published over 150 scientific works, which had been cited about 7000 times (h-index 48).[2]

Since 2007, Barbatti has been the leading developer of the Newton-X platform,[3] a software collection for dynamics and spectrum simulations, using surface hopping and the nuclear ensemble approach. Using dynamics and other quantum chemical methods, his research has focused on the simulations of the ultrafast photochemistry and photophysics of organic molecules.

Among his main contributions, Barbatti, in collaboration with Hans Lischka, delivered a comprehensive map of the internal conversion channels of nucleobases.[4][5] These results help to explain how DNA is stabilized after UV excitation.

Although Barbatti's research has been strongly oriented towards photoinduced processes in nucleic acids, he and his co-workers have contributed to many different sub-fields.

In 2013, in collaboration with Walter Thiel, they showed how UV irradiation can generate nucleobases out of inorganic components.[6] Although this chemical reaction has been known since the 1960s, their work was the first one to unveil the exact reaction mechanism.

Barbatti also discovered a new internal conversion mechanism, allowing molecules quickly return to ground state. In this mechanism, a conical intersection between the ground and the excited electronic states is formed by an electron transfer from the solvent to the excited chromophore.[7] This solvent-chromophore electron-transfer mechanism has been predicted to occur in 7H-adenine in water.

Barbatti and his colleagues at the Federal University of Paraiba have shown that CH...Cl hydrogen bonds can be formed in small molecules in the gas phase.[8] This type of bond had previously been observed only in densely packed crystal structures.

He has also contributed on topics in organic photodevices,[9] astrochemistry,[10] and atmospheric photochemistry.[11]

Currently, Barbatti and his team—the Light and Molecules group —are focusing on method developments,[12] attempting to extend the excited-state simulation methods into the nanosecond regime.[13] In a collaboration with Pavlo Dral and Walter Thiel, they implemented one of the first algorithms for nonadiabatic dynamics using machine learning.[14]

Popularization and presence in the media

Some of the main results from Barbatti's work have been picked by diverse news outlets. These media have dedicated special attention to his research on internal conversion of nucleobases,[15][16][17] prebiotic reactions,[18][19][20] and new chemical reactions and mechanisms.[21][22] His work is also popularized through blog posts on his group website and YouTube channel.

References
  1. Crespo-Otero, Rachel; Barbatti, Mario (2018-08-08). "Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics" (PDF). Chemical Reviews. 118 (15): 7026–7068. doi:10.1021/acs.chemrev.7b00577. ISSN 0009-2665. PMID 29767966.
  2. "Mario Barbatti - Google Scholar Citations". scholar.google.de. Retrieved 2019-12-29.
  3. Barbatti, Mario; Ruckenbauer, Matthias; Plasser, Felix; Pittner, Jiri; Granucci, Giovanni; Persico, Maurizio; Lischka, Hans (2014). "Newton-X: a surface-hopping program for nonadiabatic molecular dynamics". WIREs Computational Molecular Science. 4 (1): 26–33. doi:10.1002/wcms.1158. ISSN 1759-0884. S2CID 60777813.
  4. Barbatti, Mario; Aquino, Adélia J. A.; Szymczak, Jaroslaw J.; Nachtigallová, Dana; Hobza, Pavel; Lischka, Hans (2010-12-14). "Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases". Proceedings of the National Academy of Sciences. 107 (50): 21453–21458. Bibcode:2010PNAS..10721453B. doi:10.1073/pnas.1014982107. ISSN 0027-8424. PMC 3003128. PMID 21115845.
  5. Barbatti, Mario; Borin, Antonio Carlos; Ullrich, Susanne (2014), Barbatti, Mario; Borin, Antonio Carlos; Ullrich, Susanne (eds.), "Photoinduced Processes in Nucleic Acids", Photoinduced Phenomena in Nucleic Acids I, Springer International Publishing, 355, pp. 1–32, doi:10.1007/128_2014_569, ISBN 978-3-319-13370-6, PMID 25381199
  6. Boulanger, Eliot; Anoop, Anakuthil; Nachtigallova, Dana; Thiel, Walter; Barbatti, Mario (2013-07-29). "Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN". Angewandte Chemie International Edition. 52 (31): 8000–8003. doi:10.1002/anie.201303246. hdl:11858/00-001M-0000-0014-A349-D. PMID 23784979.
  7. Barbatti, Mario (2014-07-23). "Photorelaxation Induced by Water–Chromophore Electron Transfer". Journal of the American Chemical Society. 136 (29): 10246–10249. doi:10.1021/ja505387c. hdl:11858/00-001M-0000-0024-A591-C. ISSN 0002-7863. PMID 25010652.
  8. de Medeiros, Vanessa C.; de Andrade, Railton B.; Leitão, Ezequiel F. V.; Ventura, Elizete; Bauerfeldt, Glauco F.; Barbatti, Mario; do Monte, Silmar A. (2016-01-13). "Photochemistry of CH3Cl: Dissociation and CH···Cl Hydrogen Bond Formation" (PDF). Journal of the American Chemical Society. 138 (1): 272–280. doi:10.1021/jacs.5b10573. ISSN 0002-7863. PMID 26653216.
  9. Fazzi, Daniele; Barbatti, Mario; Thiel, Walter (2017-10-05). "Hot and Cold Charge-Transfer Mechanisms in Organic Photovoltaics: Insights into the Excited States of Donor/Acceptor Interfaces" (PDF). The Journal of Physical Chemistry Letters. 8 (19): 4727–4734. doi:10.1021/acs.jpclett.7b02144. hdl:11858/00-001M-0000-002E-9D60-C. ISSN 1948-7185. PMID 28903560.
  10. Barbatti, Mario; Nascimento, Marco Antonio Chaer (2012-10-05). "Does the H+5 hydrogen cluster exist in dense interstellar clouds?". International Journal of Quantum Chemistry. 112 (19): 3169–3173. doi:10.1002/qua.24110.
  11. Pereira Rodrigues, Gessenildo; Lopes de Lima, Thayana Maria; de Andrade, Railton Barbosa; Ventura, Elizete; do Monte, Silmar Andrade; Barbatti, Mario (2019-03-14). "Photoinduced Formation of H-Bonded Ion Pair in HCFC-133a" (PDF). The Journal of Physical Chemistry A. 123 (10): 1953–1961. Bibcode:2019JPCA..123.1953P. doi:10.1021/acs.jpca.8b12482. ISSN 1089-5639. PMID 30786711.
  12. Barbatti, Mario (2020-08-11). "Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics". Journal of Chemical Theory and Computation. 16 (8): 4849–4856. doi:10.1021/acs.jctc.0c00501. ISSN 1549-9618. PMC 7426902. PMID 32579345.
  13. "Interview with Mario Barbatti, the first Brazilian ERC Advanced grant awardee". EURAXESS. 2019-05-30. Retrieved 2019-12-29.
  14. Dral, Pavlo O.; Barbatti, Mario; Thiel, Walter (2018-10-04). "Nonadiabatic Excited-State Dynamics with Machine Learning". The Journal of Physical Chemistry Letters. 9 (19): 5660–5663. doi:10.1021/acs.jpclett.8b02469. ISSN 1948-7185. PMC 6174422. PMID 30200766.
  15. "Electrons on the fast lane". News-Medical.net. 2009-02-23. Retrieved 2019-12-29.
  16. "How do DNA components resist damaging UV exposure?". ScienceDaily. Retrieved 2019-12-29.
  17. "Physicists uncover new data on adenine, a crucial building block of life". ScienceDaily. Retrieved 2019-12-29.
  18. "Scientists Discover How Life is Formed Out of Dead Matter". Nature World News. 2013-06-25. Retrieved 2019-12-29.
  19. "Excited, but cold: Scientists unveil the secret of a reaction for prebiotic synthesis of organic matter". phys.org. Retrieved 2019-12-29.
  20. "Spark of life". The Telegraph. Retrieved 2019-12-29.
  21. Solvent Matters! Effect of Environment on Photorelaxation (2014-08-06). "Spotlights on Recent JACS Publications". Journal of the American Chemical Society. 136 (31): 10821–10822. doi:10.1021/ja5076508. ISSN 0002-7863.
  22. "Quand Chlore et Hydrogène vivent une liaison électrique". Archives des actualités de l'INC - CNRS (in French). Retrieved 2019-12-29.
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