Ksenia Bravaya, PhD
Associate 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.

Boston University
Evans Center for Interdisciplinary Biomedical Research

Alfred P. Sloan Research Fellowship for Ksenia Bravaya in Chemistry
09/15/2020 - 09/14/2022 (PI)
Alfred P. Sloan Foundation

Control of Energy Transport and Transduction in Photosynthetic Down-Conversion
09/15/2019 - 09/14/2022 (Multi-PI)
PI: Ksenia Bravaya, PhD
Department of Energy

Non-Hermitian Quantum Mechanics for Chemistry and Catalysis
01/18/2019 - 01/17/2022 (PI)
Department of Defense/ARO

LibCAP: An open source library for studying metastable electronic states in molecules
01/01/2020 - 12/31/2021 (Key Person / Mentor)
Virginia Polytechnic Institute & State University National Science Fdn

Metastable electronic states: electronic structure, dynamics, and chemistry
06/01/2017 - 05/31/2021 (PI)
National Science Foundation

Algorithmic improvements in large scale polarizable QM/MM simulations
01/01/2019 - 06/30/2019 (Subcontract PI)

S212: Impl: The Molecular Sciences Software Institute
01/01/2018 - 06/30/2018 (Subcontract 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.

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  1. Gayvert JR, Bravaya KB. Application of Box and Voronoi CAPs for Metastable Electronic States in Molecular Clusters. J Phys Chem A. 2022 Aug 04; 126(30):5070-5078. PMID: 35881428
  2. Gayvert JR, Bravaya KB. Projected CAP-EOM-CCSD method for electronic resonances. J Chem Phys. 2022 Mar 07; 156(9):094108. PMID: 35259909
  3. Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, Kussmann J, Lange AW, Lao KU, Levine DS, Liu J, McKenzie SC, Morrison AF, Nanda KD, Plasser F, Rehn DR, Vidal ML, You ZQ, Zhu Y, Alam B, Albrecht BJ, Aldossary A, Alguire E, Andersen JH, Athavale V, Barton D, Begam K, Behn A, Bellonzi N, Bernard YA, Berquist EJ, Burton HGA, Carreras A, Carter-Fenk K, Chakraborty R, Chien AD, Closser KD, Cofer-Shabica V, Dasgupta S, de Wergifosse M, Deng J, Diedenhofen M, Do H, Ehlert S, Fang PT, Fatehi S, Feng Q, Friedhoff T, Gayvert J, Ge Q, Gidofalvi G, Goldey M, Gomes J, González-Espinoza CE, Gulania S, Gunina AO, Hanson-Heine MWD, Harbach PHP, Hauser A, Herbst MF, Hernández Vera M, Hodecker M, Holden ZC, Houck S, Huang X, Hui K, Huynh BC, Ivanov M, Jász Á, Ji H, Jiang H, Kaduk B, Kähler S, Khistyaev K, Kim J, Kis G, Klunzinger P, Koczor-Benda Z, Koh JH, Kosenkov D, Koulias L, Kowalczyk T, Krauter CM, Kue K, Kunitsa A, Kus T, Ladjánszki I, Landau A, Lawler KV, Lefrancois D, Lehtola S, Li RR, Li YP, Liang J, Liebenthal M, Lin HH, Lin YS, Liu F, Liu KY, Loipersberger M, Luenser A, Manjanath A, Manohar P, Mansoor E, Manzer SF, Mao SP, Marenich AV, Markovich T, Mason S, Maurer SA, McLaughlin PF, Menger MFSJ, Mewes JM, Mewes SA, Morgante P, Mullinax JW, Oosterbaan KJ, Paran G, Paul AC, Paul SK, Pavoševic F, Pei Z, Prager S, Proynov EI, Rák Á, Ramos-Cordoba E, Rana B, Rask AE, Rettig A, Richard RM, Rob F, Rossomme E, Scheele T, Scheurer M, Schneider M, Sergueev N, Sharada SM, Skomorowski W, Small DW, Stein CJ, Su YC, Sundstrom EJ, Tao Z, Thirman J, Tornai GJ, Tsuchimochi T, Tubman NM, Veccham SP, Vydrov O, Wenzel J, Witte J, Yamada A, Yao K, Yeganeh S, Yost SR, Zech A, Zhang IY, Zhang X, Zhang Y, Zuev D, Aspuru-Guzik A, Bell AT, Besley NA, Bravaya KB, Brooks BR, Casanova D, Chai JD, Coriani S, Cramer CJ, Cserey G, DePrince AE, DiStasio RA, Dreuw A, Dunietz BD, Furlani TR, Goddard WA, Hammes-Schiffer S, Head-Gordon T, Hehre WJ, Hsu CP, Jagau TC, Jung Y, Klamt A, Kong J, Lambrecht DS, Liang W, Mayhall NJ, McCurdy CW, Neaton JB, Ochsenfeld C, Parkhill JA, Peverati R, Rassolov VA, Shao Y, Slipchenko LV, Stauch T, Steele RP, Subotnik JE, Thom AJW, Tkatchenko A, Truhlar DG, Van Voorhis T, Wesolowski TA, Whaley KB, Woodcock HL, Zimmerman PM, Faraji S, Gill PMW, Head-Gordon M, Herbert JM, Krylov AI. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. J Chem Phys. 2021 Aug 28; 155(8):084801. PMID: 34470363
  4. Karnaukh EA, Bravaya KB. The redox potential of a heme cofactor in Nitrosomonas europaea cytochrome c peroxidase: a polarizable QM/MM study. Phys Chem Chem Phys. 2021 Aug 12; 23(31):16506-16515. PMID: 34017969
  5. Kim Y, Bui Y, Tazhigulov RN, Bravaya KB, Slipchenko LV. Effective Fragment Potentials for Flexible Molecules: Transferability of Parameters and Amino Acid Database. J Chem Theory Comput. 2020 Dec 08; 16(12):7735-7747. PMID: 33236635
  6. Kumar T P R, Kocišek J, Bravaya K, Fedor J. Electron-induced vibrational excitation and dissociative electron attachment in methyl formate. Phys Chem Chem Phys. 2020 Jan 02; 22(2):518-524. PMID: 31829379
  7. Tazhigulov RN, Gayvert JR, Wei M, Bravaya KB. eMap: A Web Application for Identifying and Visualizing Electron or Hole Hopping Pathways in Proteins. J Phys Chem B. 2019 08 15; 123(32):6946-6951. PMID: 31288524
  8. 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; PMCID: PMC6611676; DOI: 10.1039/c9cp01533g;
  9. 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
  10. 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
Showing 10 of 44 results. Show More

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

Bar chart showing 44 publications over 16 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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