Mario Barbatti Explained

Mario Barbatti
Birth Place:Petropolis, Brazil
Field:Theoretical Chemistry
Work Institution:Aix Marseille University (current)Institut Universitaire de France (current)Max Planck Institute for Coal ResearchUniversity of Vienna
Alma Mater:Federal University of Rio de Janeiro
Known For:Newton-X and Mixed quantum-classical dynamics
Prizes:A*Midex Chair of ExcellenceERC Advanced GrantInstitut Universitaire de France

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.

Honors and awards

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).[4]

Since 2007, Barbatti has been the leading developer of the Newton-X platform,[5] 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.[6] 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.[7] 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.[8] 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.[9] This type of bond had previously been observed only in densely packed crystal structures.

He has also contributed on topics in organic photodevices,[10] astrochemistry,[11] and atmospheric photochemistry.[12]

Currently, Barbatti and his team—the Light and Molecules group —are focusing on method developments,[13] attempting to extend the excited-state simulation methods into the nanosecond regime.[14] In a collaboration with Pavlo Dral and Walter Thiel, they implemented one of the first algorithms for nonadiabatic dynamics using machine learning.[15]

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,[16] [17] [18] prebiotic reactions,[19] [20] [21] and new chemical reactions and mechanisms.[22] [23] His work is also popularized through blog posts on his group website and YouTube channel.

External links

Notes and References

  1. Crespo-Otero. Rachel. Barbatti. Mario. 2018-08-08. Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics. Chemical Reviews. 118. 15. 7026–7068. 10.1021/acs.chemrev.7b00577. 29767966. 0009-2665.
  2. Web site: European Academy of Sciences - Mario Barbatti . www.eurasc.org.
  3. Web site: Les membres - Institut Universitaire de France . www.iufrance.fr . 1 July 2021.
  4. Web site: Mario Barbatti - Google Scholar Citations. scholar.google.de. 2019-12-29.
  5. 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. 10.1002/wcms.1158. 60777813. 1759-0884.
  6. 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. en. 107. 50. 21453–21458. 10.1073/pnas.1014982107. 0027-8424. 3003128. 21115845. 2010PNAS..10721453B. free.
  7. 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. en. 52. 31. 8000–8003. 10.1002/anie.201303246. 23784979. 11858/00-001M-0000-0014-A349-D.
  8. Barbatti. Mario. 2014-07-23. Photorelaxation Induced by Water–Chromophore Electron Transfer. Journal of the American Chemical Society. 136. 29. 10246–10249. 10.1021/ja505387c. 25010652. 0002-7863. 11858/00-001M-0000-0024-A591-C. 207112041 . free.
  9. 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. Journal of the American Chemical Society. 138. 1. 272–280. 10.1021/jacs.5b10573. 26653216. 0002-7863.
  10. 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. The Journal of Physical Chemistry Letters. en. 8. 19. 4727–4734. 10.1021/acs.jpclett.7b02144. 28903560. 1948-7185. 11858/00-001M-0000-002E-9D60-C. 46862226 .
  11. 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. en. 112. 19. 3169–3173. 10.1002/qua.24110.
  12. 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. The Journal of Physical Chemistry A. en. 123. 10. 1953–1961. 10.1021/acs.jpca.8b12482. 30786711. 1089-5639. 2019JPCA..123.1953P. 73466468 .
  13. Barbatti. Mario. 2020-08-11. Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics. Journal of Chemical Theory and Computation. en. 16. 8. 4849–4856. 10.1021/acs.jctc.0c00501. 1549-9618. 7426902. 32579345.
  14. Web site: Interview with Mario Barbatti, the first Brazilian ERC Advanced grant awardee. 2019-05-30. EURAXESS. en. 2019-12-29.
  15. Dral. Pavlo O.. Barbatti. Mario. Thiel. Walter. 2018-10-04. Nonadiabatic Excited-State Dynamics with Machine Learning. The Journal of Physical Chemistry Letters. en. 9. 19. 5660–5663. 10.1021/acs.jpclett.8b02469. 1948-7185. 6174422. 30200766.
  16. Web site: Electrons on the fast lane. 2009-02-23. News-Medical.net. en. 2019-12-29.
  17. Web site: How do DNA components resist damaging UV exposure?. ScienceDaily. en. 2019-12-29.
  18. Web site: Physicists uncover new data on adenine, a crucial building block of life. ScienceDaily. en. 2019-12-29.
  19. Web site: Scientists Discover How Life is Formed Out of Dead Matter. 2013-06-25. Nature World News. en-US. 2019-12-29.
  20. Web site: Excited, but cold: Scientists unveil the secret of a reaction for prebiotic synthesis of organic matter. phys.org. en-us. 2019-12-29.
  21. Web site: Spark of life. The Telegraph. en. 2019-12-29.
  22. 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. 10.1021/ja5076508. 0002-7863.
  23. Web site: Quand Chlore et Hydrogène vivent une liaison électrique. Archives des actualités de l'INC - CNRS. fr-FR. 2019-12-29.

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