个人简介

M.Sc. (cum laude), Lomonosov Moscow State University, 2005 Ph.D., Lomonosov Moscow State University, 2008 Postdoctoral Associate, University of Southern California, 2013

研究领域

Theoretical Chemistry/Physical Chemistry/Theoretical and Computational Chemistry

The 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.

近期论文

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[1] A. Kunitsa and K.B. Bravaya. First-principles calculations of the energy and width of the 2Au shape resonance in p-benzoquinone, a gateway state for electron transfer. J. Phys. Chem. Lett., 6:1053–1058, 2015. [ http ] B.L. Yoder, K.B. Bravaya, A. Bodi, A.H.C. West, B. Sztáray, and R. Signorell. Barrierless proton transfer across weak ch...o hydrogen bonds in dimethyl ether dimer, J. Chem. Phys., 142:114303, 2015. [ http ] Y. Shao, Z. Gan, E. Epifanovsky, A. TB Gilbert, M. Wormit, et al. Advances in molecular quantum chemistry contained in the q-chem 4 program package. Mol. Phys., 113:184-215, 2015. [ http ] J. Lazzari-Dean, A.I. Krylov, and K.B. Bravaya. The effects of resonance delocalization and the extent of system on ionization energies of model fluorescent proteins chromophores. Int. J. Quant. Chem., 2015, in press. [ http ] V.A. Mironov, K.B. Bravaya, and A.V. Nemukhin. On the role of zwitterions in kindling fluorescent protein photochemistry. J. Phys. Chem. B, 2015, in press. [ http ] D. Zuev, T.-C. Jagau, K.B. Bravaya, E. Epifanovsky, Y. Shao, E. Sundstrom, M. Head-Gordon, and A.I. Krylov. Complex absorbing potentials within eom-cc family of methods: Theory, implementation, and benchmarks. J. Chem. Phys., 141:024102, 2014. [ http ] T.-C. Jagau, D. Zuev, K.B. Bravaya, E. Epifanovsky, and A.I. Krylov. A fresh look at resonances and complex absorbing potentials: Density matrix-based approach. J. Phys. Chem. Lett., 5:310-315, 2014. [ http ] R.B. Vegh, K.B. Bravaya, D.A. Bloch, A.S. Bommarius, L.M. Tolbert, M. Verkhovsky, A.I. Krylov, and K.M. Solntsev. Chromophore photoreduction in red fluorescent proteins is responsible for bleaching and phototoxicity. J. Phys. Chem. B, 118:4527-4534, 2014. [ http ] K.B. Bravaya and A.I. Krylov. On the photodetachment from the green fluorescent protein chromophore. J. Phys. Chem. A, 117:11815-11822, 2013. [ http ] K.B. Bravaya, D. Zuev, E. Epifanovsky, and A.I. Krylov. Complex-scaled equation-of-motion coupled-cluster method with single and double dubstitutions for autoionizing excited states: Theory, implementation, and examples. J. Chem. Phys., 138:124106, 2013. [ http ] K. Khistyaev, A. Golan, K.B. Bravaya, N. Orms, A.I. Krylov, and M. Ahmed. Proton transfer in nucleobases is mediated by water. J. Phys. Chem. A, 117:6789-6797, 2013. [