2022

Interplay between charge separation and hole back transfer determines the efficiency of non-fullerene organic solar cells with low energy level offset

Jasiūnas, R., Zhang, H., Gelžinis, A., Chmeliov, J., Franckevičius, M., Gao, F., & Gulbinas, V. (2022). Interplay between charge separation and hole back transfer determines the efficiency of non-fullerene organic solar cells with low energy level offset. Organic Electronics108, 106601 (Q2).


Photoluminescence Dynamics of MAPI Perovskite Films Induced by Lateral Electric Field

Driukas, S., Rutkauskas, D., Franckevičius, M., Chmeliov, J., & Gulbinas, V. (2022). Photoluminescence Dynamics of MAPI Perovskite Films Induced by Lateral Electric Field. physica status solidi (RRL)–Rapid Research Letters16(12), 2200293 (Q2).


Optical properties of SiV and GeV color centers in nanodiamonds under hydrostatic pressures up to 180 GPa

Vindolet, B., Adam, M. P., Toraille, L., Chipaux, M., Hilberer, A., Dupuy, G., … & Roch, J. F. (2022). Optical properties of SiV and GeV color centers in nanodiamonds under hydrostatic pressures up to 180 GPa. Physical Review B106(21), 214109 (Q1,HPC).


Extracting the excitonic Hamiltonian of a Chlorophyll dimer from broadband two-dimensional electronic spectroscopy

Zakutauskaite, K., Macernis, M., Nguyen, H., Ogilvie, J. P., & Abramavicius, D. (2022). Extracting the excitonic Hamiltonian of a Chlorophyll dimer from broadband two-dimensional electronic spectroscopy. The Journal of Chemical Physics (Q1,HPC).


17O NMR and DFT study of hydrogen bonding: Proton sharing and incipient transfer

Balevičius, V., Aidas, K., Maršalka, A., Kuliešius, F., Jakubkienė, V., & Tumkevičius, S. (2022). 17O NMR and DFT study of hydrogen bonding: Proton sharing and incipient transfer. Lithuanian Journal of Physics62(2) (Q4,HPC).


Step-by-step from amorphous phosphate to nano-structured calcium hydroxyapatite: monitoring by solid-state 1 H and 31 P NMR and spin dynamics

Klimavicius, V., Maršalka, A., Kizalaite, A., Zarkov, A., Kareiva, A., Aidas, K., … & Balevicius, V. (2022). Step-by-step from amorphous phosphate to nano-structured calcium hydroxyapatite: monitoring by solid-state 1 H and 31 P NMR and spin dynamics. Physical Chemistry Chemical Physics24(31), 18952-18965 (Q1,HPC).


Modeling molecular J and H aggregates using multiple-Davydov D2 ansatz

Jakučionis, M., Žukas, A., & Abramavičius, D. (2022). Modeling molecular J and H aggregates using multiple-Davydov D2 ansatz. Physical Chemistry Chemical Physics24(29), 17665-17672. (Q1,HPC).


Still Unsolved High-Performance Computing Challenges for up to Pre-Petascale Homogeneous Supercomputers

Macernis M., Mickus V.,  Ahonen J.,Diska L., Franukevicius J., Sulskus J. Still Unsolved High-Performance Computing Challenges for up to Pre-Petascale Homogeneous Supercomputers (nonISI). https://arxiv.org/abs/2210.00934


Mechanism of Proton Transfer in Bacteriorhodopsin

Mačernis, M., et al., Mechanism of Proton Transfer in Bacteriorhodopsin. Lithuanian Journal of Physics, 2022. 62(3): p. 127–141. (Q??, HPC).


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

Mikalčiūtė, A., Gelzinis, A., Mačernis, M., Büchel, C., Robert, B., Valkunas, L., & Chmeliov, J. (2022). Structure-based model of fucoxanthin–chlorophyll protein complex: Calculations of chlorophyll electronic couplings. The Journal of Chemical Physics156(23), 234101 (Q1,HPC).