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