Publications

Concentration quenching of fluorescence in thin films of zinc-phthalocyanine

J. Tamošiūnaitė, S. Streckaitė, J. Chmeliov, L. Valkunas, A. Gelzinis, Chem. Phys. 572, 111949, 2023.

Application of artificial neural networks for modeling of electronic excitation dynamics in 2D lattice: Direct and inverse problems

P. Juknevicius, J. Chmeliov, L. Valkunas, A. Gelzinis, AIP Advances 13, 035224, 2023.

Mechanism of proton transfer in bacteriorhodopsin

M. Macernis, L. Mourokh, L. Vinciunas, L. Valkunas, Lith. J. Phys. 62 (3), 179–193, 2022.

Structure-based model of fucoxanthin–chlorophyll protein complex: Calculations of chlorophyll electronic couplings

A. Mikalčiūtė, A. Gelzinis, M. Mačernis, C. Büchel, B. Robert, L. Valkunas, J. Chmeliov, J. Chem. Phys. 156, 234101, 2022.

Electronic and Vibrational Properties of Allene Carotenoids

M. Macernis, S. Streckaite, R. Litvin, A. A. Pascal, M. J. Llansola-Portoles, B. Robert, L. Valkunas, J. Phys. Chem. A 126 (6), 813-824, 2022.

Stark absorption and Stark fluorescence spectroscopies: Theory and simulations

Y. Braver, L. Valkunas, A. Gelzinis, J. Chme. Phys. 155, 244101, 2021.

Quantum–classical approach for calculations of absorption and fluorescence: Principles and applications

Y. Braver, L. Valkunas, A. Gelzinis, Journal of Chemical Theory and Computation 17 (11), 7157-7168, 2021.

Derivation of the stationary fluorescence spectrum formula for molecular systems from the perspective of quantum electrodynamics

Y. Braver, L. Valkunas, A. Gelzinis, Lith. J. Phys. 61 (2), 110-123, 2021.

Aggregation-related quenching of LHCII fluorescence in liposomes revealed by single-molecule spectroscopy

M. Tutkus, J. Chmeliov, G. Trinkunas, P. Akhtar, P. H. Lambrev, L. Valkunas, J. Photochem. Photobiol. B Biology, 218, 112174, 2021.

Unusual temperature dependence of the fluorescence decay in heterostructured stilbene

Confronting FCP structure with ultrafast spectroscopy data: evidence for structural variations

A. Gelzinis, R. Augulis, C. Buechel, B. Robert, L. Valkunas, Phys. Chem. Chem. Phys., 23, 806-821, 2021.

Characterization of thymine microcrystals by CARS and SHG microscopy

A. Dementjev, D. Rutkauskas, I. Polovy, M. Macernis, D. Abramavicius, L. Valkunas, G. Dovbeshko, Scientific reports, 10 (1), 19097, 2020.

Benchmarking the forward–backward trajectory solution of the quantum-classical Liouville equation

Y. Braver, L. Valkunas, A. Gelzinis, J. Chem. Phys., 152 (21), 214116, 2020.

Modeling Dynamic Conformations of Organic Molecules: Alkyne Carotenoids in Solution

S. Streckaite, M. Macernis, F. Li, E. Kuthanová Trsková, R. Litvin, Ch. Yang, A. A. Pascal, L. Valkunas, B. Robert, M. J. Llansola-Portoles, J. Phys. Chem. A, 124 (14), 2792-2801, 2020.

Light-harvesting complexes access analogue emissive states in different environments

V. Mascoli, A. Gelzinis, J. Chmeliov, L. Valkunas, R. Croce, Chem. Sci., 11, 5697, 2020.

Analytical derivation of equilibrium state for open quantum system

A. Gelzinis, L. Valkunas, J. Chem. Phys., 152 (5), 051103, 2020.

Aggregation-Related Nonphotochemical Quenching in the Photosynthetic Membrane

J. Chmeliov, A. Gelzinis, M. Franckevičius, M. Tutkus, F. Saccon, A. V. Ruban, L. Valkunas, J. Phys. Chem. Lett., 10 (23), 7340-7346, 2019.

Application of decay-and evolution-associated spectra for molecular systems with spectral shifts or inherent inhomogeneities

Y. Braver, A. Gelzinis, J. Chmeliov, L. Valkunas,  Chemical Physics 525, 110403, 2019.

Single-molecule microscopy studies of LHCII enriched in Vio or Zea

M. Tutkus, F. Saccon, J. Chmeliov, O. Venckus, I. Ciplys, A. V. Ruban, L. Valkunas

Biochimica et Biophysica Acta (BBA)-Bioenergetics 1860 (6), 499-507, 2019.

Two-dimensional spectroscopy for non-specialists

A. Gelzinis, R. Augulis, V. Butkus, B. Robert, L. Valkunas,  Biochim. Biophys. Acta – Bioenergetics  1860: 271-285, 2019.

Decay- and evolution-associated spectra of time-resolved fluorescence of LHCII aggregates

A. Gelzinis, Y. Braver, J. Chmeliov, L. Valkunas, Lith. J. Phys. 58: 295-306, 2018.

Simulations of absorption and fluorescence lineshapes using the reaction coordinate method

E. Rybakovas, A. Gelzinis, L. Valkunas, Chem. Phys. 515: 242-251, 2018.

Excited state photodissociation dynamics of 2-, 3-, 4-hydroxyacetophenone: Theoretical study

Y. A. Dyakov, S. Toliautas, L. I. Trakhtenberg, L. Valkunas, Chem. Phys. 515: 672-678, 2018.

Fluorescence microscopy of single liposomes with incorporated pigment-proteins

M. Tutkus, P. Akhtar, J. Chmeliov, F. Gorfol, G. Trinkunas, P. H. Lambrev, L. Valkunas, Langmuir 34: 14410-14418, 2018.

Tracing feedback driven exciton dynamics in molecular aggregates

D. Abramavicius, V. Chorosajev, L.  Valkunas,  Phys. Chem. Chem. Phys. 20: 21225-21240, 2018.

Lycopene crystalloids exhibit singlet fission in tomatoes

Llansola-Portoles, M. J., Redeckas, K., Streckaitė, S.,  Ilioaia, C., Pascal,  A. A., Telfer, A., Vengris, M., Valkunas, L., Robert, B. Phys. Chem. Chem. Phys. 20: 8640-8646, 2018.

Can red-emitting state be responsible for fluorescence quneching in LHCII aggregates?

A. Gelzinis, J. Chmeliov, A.V. Ruban, L. Valkunas, Photosynth. Res. 135: 275-284, 2018.

Discrimination of diverse coherences allows identification of electronic transitions of a molecular nanoring

V. Butkus, J. Alster, E. Basinskaite, R. Augulis, P. Neuhaus, L. Valkunas, H.L. Anderson, D. Abramavicius, D. Zigmantas, J. Phys. Chem. Lett.  8 (10): 2344-2349, 2017.

The carotenoid pathway: what is important for excitation quenching in plant antenna complexes?

K.F. Fox, V. Balevicius, Jr., J. Chmeliov, L. Valkunas, A.V. Ruban, C.D.P. Duffy, Phys. Chem. Chem. Phys. 19: 22957-22968, 2017.

Spectroscopic properties of photosystem II reaction center revisited

A. Gelzinis, D. Abramavicius, J.P. Ogilvie, L. Valkunas, J. Chem. Phys. 147 (11): 115102, 2017.

Applicability of transfer tensor method for open quantum system dynamics

A. Gelzinis, E. Rybakovas, L. Valkunas, J. Chem. Phys. 147 (23): 234108, 2017.

Origin of non-Gaussian site energy disorder in molecular aggregates

O. Rancova, M. Jakučionis, L. Valkunas, D. Abramavicius, Chem. Phys. Lett. 674: 120-124, 2017.

Influence of the carotenoid composition on the conformational dynamics of photosynthetic light-harvesting complexes

M. Tutkus, J. Chmeliov, D. Rutkauskas, A. Ruban, L. Valkūnas, J. Phys. Chem. Lett. 8: 5898-5906, 2017.

Benchmarking the stochastic time-dependent variational approach for excitation dynamics in molecular aggregates

V. Chorosajev, A. Gelzinis, L. Valkunas, D. Abramavicius, Chem. Phys. 481: 108-116, 2016.

Artificial photosynthesis: theoretical background

D. Abramavicius, L. Valkunas, In: Artificial photosynthesis, ed. B. Robert, Advanced botanical research v. 79, Elsevier, Acad. Press, 2016, p. 129-167.

The nature of self-regulation in photosynthetic light-harvesting antenna

J. Chmeliov, A. Gelzinis, E. Songaila, R. Augulis, C. D. P. Duffy, A. V. Ruban, L. Valkunas, Nature Plants 2: 16045, 2016.

Excitation migration in fluctuating light-harvesting antenna systems

J. Chmeliov, G. Trinkunas, H. van Amerongen, L. Valkunas, Photosynth. Res. 127: 49-60, 2016.

Role of coherent vibrations in energy transfer and conversion in photosynthetic pigment-protein complexes

D. Abramavicius, L. Valkunas, Photosynth. Res. 127: 33-47, 2016.

Exciton-exciton annihilation and relaxation pathways in semiconducting carbon nanotubes

J. Chmeliov, J., Narkeliunas, M. W. Graham, G. R. Fleming, L. Valkunas, Nanoscale 8: 1618-1626, 2016.

Disorder-induced quantum beats in two-dimensional spectra of excitonically coupled molecules

V. Butkus, H. Dong, G. R. Fleming, D. Abamavicius, L. Valkunas, J. Phys. Chem. Lett. 7: 277-282, 2016.

Coulomb screening and coherent phonon in methylammonium lead iodide perovskites

H. Wang, L. Valkunas, T. Cao, L. Whittacker-Brooks, G. R. Fleming, J. Phys. Chem. Lett. 7: 3284-3289, 2016.

Is there excitation energy transfer between different layers of stacked photosystem II containing thylacoid membranes?

S. Farooq, J. Chmeliov, G. Trinkunas, L. Valkunas, H. van Amerongen, J. Phys. Chem. Lett. 7: 1406-1410, 2016.

Insigts into the mechanism of enhanced rhodamine 6G dimer fluorescence in mesoscopic pluronic-silica matrixes

A. Kazakevicius, D. Peckus, O. Boiko, L. Valkunas, E. Leonenko, G. Telbiz, V. Gulbinas, J. Phys. Chem. C 119: 19126-19133, 2015.

Theory of triplent excitation transfer in the donor-oxygen-acceptor system: application cytochrome b6f

E. G. Petrov, B. Robert, S. H. Lin, L. Valkunas, Biophys. J. 109: 1735-1745, 2015.

An ‘all pigment’ model of excitation quenching in LHCII

J. Chmeliov, W. P. Bricker, C. Lo, E. Jouin, L. Valkunas, A. V. Ruban, C. D. P. Duffy, Phys. Chem. Chem. Phys. 17: 19857-19867, 2015.

Singlet-triplet annihilation in single LHCII complexes

J. M. Gruber, J. Chmeliov, T. P. J. Krüger, L. Valkunas, R. van Grondelle, Phys. Chem. Chem. Phys. 17: 19844-19853, 2015.

Vibronic energy relaxation approach highlighting deactivation pathways in carotenoids

V. Balevicius, Jr., A. G. Pour, J. Savolainen, C. N. Lincoln, V. Likes, E. Riedle, L. Valkunas, D. Abramavicius, J. Hauer, Phys. Chem. Chem. Phys. 17: 19491-19499, 2015.

Resonance Raman spectral of carotenoid molecules: influence of methyl substitutions

M. Macernis, D. Galzerano, J. Sulskus, E. Kish, Y.-H. Kim, S. Koo, L. Valkunas, B. Robert, J. Phys. Chem. A 119: 56-66, 2015.

Mapping energy transfer channels in fucuxanthin-chlorophyll protein complex

A. Gelzinis, V. Butkus, E. Songaila, R. Augulis, A. Gall, C. Büchel, B. Robert, D. Abramavicius, D. Zigmantas, L. Valkunas, Biochim. Biophys. Acta 1847: 241-247, 2015.

Absorption lineshapes of molecular aggregates revisited

A. Gelzinis, D. Abramavicius, L. Valkunas, J. Chem. Phys. 142: 154107, 2015.