List of publications (ORCID)
2024
Nonadiabatic quantum dynamics explores non-monotonic photodissociation branching of N2 into the N(4S) + N(2D) and N(4S) + N(2P) product channels. N. Gelfand, K. Komarova, F. Remacle, R.D. Levine. PCCP, 26, 3274
2023
Photodissociation via weak intersystem crossing: Incoherent versus coherent excited-state nonadiabatic dynamics in N2. N. Gelfand, K. Komarova, F. Remacle, R.D. Levine. Phys. Rev. A, 108, 053116
On the energy-specific photodissociation pathways of 14N2 and 14N15N isotopomers to N atoms of different reactivity: A quantum dynamical perspective. N. Gelfand, K. Komarova, F. Remacle, R.D. Levine. Astrophys. J., 948, 58
Nonadiabatic dynamics in a forest of coupled states: Electronic state branching in the VUV photodissociation of N2. N. Gelfand, K. Komarova, F. Remacle, R.D. Levine. J. Chem. Phys., 158, 164302
Density matrix via few dominant observables for the ultrafast non-radiative decay in pyrazine. K. Komarova. JCTC, 19, 3, 746–757
2021
Compacting the density matrix in quantum dynamics: Singular value decomposition of the surprisal and the dominant constraints for anharmonic systems. K. Komarova, F. Remacle, R.D. Levine. J. Chem. Phys., 155, 204110
Electronic coherences steer the strong isotope effect in the ultrafast Jahn-Teller structural rearrangement of methane cation upon tunnel ionization. M. Blavier, K. Komarova, C. Goncalvez, R.D. Levine and F. Remacle. J. Phys. Chem. A,125, 43, 9495–9507
The density matrix via few dominant observables: The quantum interference in the isotope effect for atto-pumped N2. K. Komarova, F. Remacle, and R.D. Levine, J. Chem. Phys. 155, 024109
2020
Surprisal of a quantum state: dynamics, compact representation and coherence effects. K. Komarova, F. Remacle, and R.D. Levine. J. Chem. Phys. 153, 214105
Parallel Quantum Computation of Vibrational Dynamics. K. Komarova, H. Gattuso, R.D. Levine, and F. Remacle. Front. Phys. 8, 590699
Quantum Device Emulates Dynamics of Two Coupled Oscillators. K. Komarova, H. Gattuso, R.D. Levine, and F. Remacle. J. Phys. Chem. Lett. 11, 17, 6990–6995
Correlated electron-nuclear motion during nonadiabatic transitions in LiH and its isotopomers. K.G. Komarova, S. van den Wildenberg, F. Remacle, and R. D. Levine. J. Phys. B: At., Mol. Opt. Phys. 53, 134001
Chirality of the Rhodamine Heterodimer Linked to DNA Scaffold: An Experimental and Computational Study. P. Rukin, K.G. Komarova, B. Fresch, F. Remacle and E. Collini. Phys. Chem. Chem. Phys. 22, 7516-7523
2019
Time resolved mechanism of the isotope selectivity in the ultrafast light induced dissociation in N2. K.G. Komarova, F. Remacle, and R. D. Levine. J. Chem. Phys. 151, 114308
Attosecond Molecular Dynamics, Chapter 9. Attophotochemistry: Coherent Electronic Dynamics and Nuclear Motion. J.S. Ajay, K.G. Komarova, S. van den Wildenberg, F. Remacle, and R. D. Levine, pp. 308-347.
2018
On the fly quantum dynamics of electronic and nuclear wave packets. K.G. Komarova, F. Remacle, and R. D. Levine. Chem. Phys. Lett., 699, 155-161
Time-dependent view of an isotope effect in electron-nuclear nonequilibrium dynamics with applications to N2. J. Ajay, K.G. Komarova, F. Remacle, and R. D. Levine. PNAS, 115, 5890-5895
Propagation of nonstationary electronic and nuclear states: attosecond dynamics in LiF. K.G. Komarova, F. Remacle, and R. D. Levine. Mol. Phys. 116, 2524-2532
2017
Coherent electronic and nuclear dynamics in a rhodamine heterodimer-DNA supramolecular complex. M. Cipolloni, B. Fresch, I. Occhiuto, P. Rukin, K.G. Komarova, A. Cecconello, I. Willner,R. D. Levine, F. Remacle and E. Collini. Phys. Chem. Chem. Phys., 19, 23043-23051
2015
Charge-Transfer Mobility Parameters in Photoelectronic Devices: The Advanced Miller-Abrahams Computation. M.V. Basilevsky, A.V. Odinokov, K.G. Komarova. J. Phys. Chem. B, 119, 24, 7430
Luminescent properties of chalcone and its aminoderivatives. K.G. Komarova, S.N.Sakipov, V.G.Plotnikov, M.V. Alfimov. J. Lumin., 164, 57-63
2014
On the photonics of aromatic azide molecules. K.G. Komarova, S.N.Sakipov, V.G.Plotnikov, V. A. Smirnov, M.V. Alfimov. High Energy Chemistry, 48, 359–362
Simulation Platform for Multiscale and Multiphysics Modelling of OLEDs. M. Bogdanova et al. Procedia Computer Science, 29, 740-753
2011
Study of the electronic structure of Al(III) and Zn(II) complexes with organic ligands by quantum chemistry and photoelectron spectroscopy methods. K.G. Vladimirova (Komarova), A.A. Vashchenko, O.V. Kotova, L.S. Lepnev, A.A. Bagatur’yants, A.G. Vitukhnovsky, V.G. Nazin, L.L. Lev, V.A. Rogalev. J. Synch. Investig. 5, 11–16
2010
Multiscale computer design of photonic crystal based materials for optical chemosensors. M.V. Alfimov, A.A. Bagatur’yants, A.A. Safonov, A.V. Scherbinin, K.G. Vladimirova (Komarova), S.A. Belousov, M.V. Bogdanova, I.A. Valuev, A.V. Deinega, Yu.E. Lozovik, B.V. Potapkin. Nanotechnologies in Russia, 5, 250–258
2009
Theoretical Study of Structure and Electronic Absorption Spectra of Some Schiff Bases and Their Zinc Complexes. K.G. Vladimirova (Komarova), A.Ya. Freidzon, O.V. Kotova, A.A. Vashchenko, L.S. Lepnev, A.A. Bagatur’yants, A.G. Vitukhnovsky, N.F. Stepanov, M.V. Alfimov. Inorganic Chemistry, 48, 23, 11123-11130
2008
Modelling the structure, absorption spectra, and cis-trans isomerization of thiacarbocyanine dyes. K.G. Vladimirova (Komarova), A.Ya. Freidzon, A.A. Bagaturyants, G.V. Zakharova, A.K. Chibisov, M.V. Alfimov. High Energy Chemistry, 42, 275–282
2007
Theoretical study of complexation of alkali metal ions in the cavity of arylazacrown ethers. A.Ya. Freidzon, K.G. Vladimirova, A.A. Bagatur’yants, S.P. Gromov, M.V. Alfimov. J.Mol. Struct.: THEOCHEM, 809, 1–3, 61-71