Ksenia Bravaya, PhD
Assistant Professor
Boston University College of Arts and Sciences
Dept of Chemistry

PhD, Lomonosov Moscow State University
MSc, Lomonosov Moscow State University

The Bravaya research group investigates challenging electronic structure phenomena in biomolecules and systems relevant for materials, which include photoinduced processes, autoionizing electronic states, and magnetic field effects. To this end, we use and develop high-level electronic structure methods targeting processes involving multiple electronic states, chemistry of open-shell species in magnetic fields, and electronically excited and metastable systems.

Autoionizing electronic states – Electronic states metastable with respect to electron detachment are Scientific Image -2ubiquitous in highly energetic environment, are common as excited states of anions, and play important role in condensed phases processes, e.g. DNA damage by secondary electrons. We develop methods combining accurate electronic structure techniques (for example EOM-CC) and theories for description of resonances position and lifetimes (complex scaling and complex-absorbing potential).

Avian birds magnetoreception (electronic structure of cryptochromes) – Cryptochromes are a diverse class of flavoproteins involved in a variety of biological processes, e.g. circadian clock regulation, Scientific Image -1phototropism. An intriguing question concerning these protoreceptors is their possible involvement in a light-dependent magnetoreception in insects and animals. Using computational chemistry tools we will explore the mechanism of cryptochromes photoactivation and analyze the effect of the Earth’s magnetic field on their photophysics. To this aim, we are interested in developing ab initio techniques for perturbative treatment of spin-spin, spin-orbit, and hyperfine interactions based on the EOM-CC family of methods.

Metastable electronic states: electronic structure, dynamics, and chemistry
06/01/2017 - 05/31/2020 (PI)
National Science Foundation

S212: Impl: The Molecular Sciences Software Institute
01/01/2018 - 06/30/2018 (PI)
Virginia Polytechinic Institute and State University National Science Fdn

Yr Title Project-Sub Proj Pubs
Publications listed below are automatically derived from MEDLINE/PubMed and other sources, which might result in incorrect or missing publications. Faculty can login to make corrections and additions.

  1. Tazhigulov RN, Gurunathan PK, Kim Y, Slipchenko LV, Bravaya KB. Polarizable embedding for simulating redox potentials of biomolecules. Phys Chem Chem Phys. 2019 Jun 05; 21(22):11642-11650.View Related Profiles. PMID: 31116217.
  2. Li Z, Ryszka M, Dawley MM, Carmichael I, Bravaya KB, Ptasinska S. Dipole-Supported Electronic Resonances Mediate Electron-Induced Amide Bond Cleavage. Phys Rev Lett. 2019 Feb 22; 122(7):073002. PMID: 30848645.
  3. Lee MK, Bravaya KB, Coker DF. First-Principles Models for Biological Light-Harvesting: Phycobiliprotein Complexes from Cryptophyte Algae. J Am Chem Soc. 2017 06 14; 139(23):7803-7814.View Related Profiles. PMID: 28521106.
  4. Jagau TC, Bravaya KB, Krylov AI. Extending Quantum Chemistry of Bound States to Electronic Resonances. Annu Rev Phys Chem. 2017 05 05; 68:525-553. PMID: 28463649.
  5. Acharya A, Bogdanov AM, Grigorenko BL, Bravaya KB, Nemukhin AV, Lukyanov KA, Krylov AI. Photoinduced Chemistry in Fluorescent Proteins: Curse or Blessing? Chem Rev. 2017 Jan 25; 117(2):758-795. PMID: 27754659; DOI: 10.1021/acs.chemrev.6b00238;.
  6. Tazhigulov RN, Bravaya KB. Free Energies of Redox Half-Reactions from First-Principles Calculations. J Phys Chem Lett. 2016 Jul 07; 7(13):2490-5. PMID: 27295124; DOI: 10.1021/acs.jpclett.6b00893;.
  7. Bogdanov AM, Acharya A, Titelmayer AV, Mamontova AV, Bravaya KB, Kolomeisky AB, Lukyanov KA, Krylov AI. Turning On and Off Photoinduced Electron Transfer in Fluorescent Proteins by p-Stacking, Halide Binding, and Tyr145 Mutations. J Am Chem Soc. 2016 Apr 13; 138(14):4807-17. PMID: 26999576; DOI: 10.1021/jacs.6b00092;.
  8. Kunitsa AA, Bravaya KB. Electronic structure of the para-benzoquinone radical anion revisited. Phys Chem Chem Phys. 2016 Feb 7; 18(5):3454-62. PMID: 26750380; DOI: 10.1039/c5cp06476g;.
  9. Zuev D, Jagau TC, Bravaya KB, Epifanovsky E, Shao Y, Sundstrom E, Head-Gordon M, Krylov AI. Erratum: "Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks" [J. Chem. Phys. 141, 024102 (2014)]. J Chem Phys. 2015 Oct 14; 143(14):149901. PMID: 26472400; DOI: 10.1063/1.4932100;.
  10. Jagau TC, Zuev D, Bravaya KB, Epifanovsky E, Krylov AI. Correction to "A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach". J Phys Chem Lett. 2015 Oct 1; 6(19):3866. PMID: 26722883; DOI: 10.1021/acs.jpclett.5b02017;.
Showing 10 of 37 results. Show More

This graph shows the total number of publications by year, by first, middle/unknown, or last author.

Bar chart showing 37 publications over 13 distinct years, with a maximum of 5 publications in 2011

Contact for Mentoring:

590 Commonwealth Ave
Boston MA 02215
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(617) 353-6466 (fax)

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