2022

Electronic and Vibrational Properties of Allene Carotenoids

Macernis, M., Streckaite, S., Litvin, R., Pascal, A. A., Llansola-Portoles, M. J., Robert, B., & Valkunas, L. (2022). Electronic and Vibrational Properties of Allene Carotenoids. The Journal of Physical Chemistry A (Q2,HPC).


Thermodynamics of carbon point defects in hexagonal boron nitride

Maciaszek, M., Razinkovas, L., & Alkauskas, A. (2022). Thermodynamics of carbon point defects in hexagonal boron nitride. Physical Review Materials6(1), 014005 (Q2,HPC).


Simulation of Ab Initio Optical Absorption Spectrum of β-Carotene with Fully Resolved S 0 and S 2 Vibrational Normal Modes.

Jakučionis, M., Gaižiu̅nas, I., Šulskus, J., & Abramavičius, D. (2022). Simulation of Ab Initio Optical Absorption Spectrum of β-Carotene with Fully Resolved S 0 and S 2 Vibrational Normal Modes. The Journal of Physical Chemistry A (Q2,HPC).


Conformational diversity of 1‑chloro-1-chloromethylsilacyclohexane with experimental (Raman and IR) and computational (DFT, MP2) methods

Stocka, J., Platakyte, R., McFadden, T. M. C., Ceponkus, J., Aleksa, V., Hanna, A. G., … & Guirgis, G. A. (2022). Conformational diversity of 1‑chloro-1-chloromethylsilacyclohexane with experimental (Raman and IR) and computational (DFT, MP2) methods. Journal of Molecular Structure1249, 131644 (Q3,HPC).


Give or Take: Effects of Electron-Accepting/-Withdrawing Groups in Red-Fluorescent BODIPY Molecular Rotors

Maleckaitė, K., Narkevičius, D., Žilėnaitė, R., Dodonova-Vaitkūnienė, J., Toliautas, S., Tumkevičius, S., & Vyšniauskas, A. (2022). Give or Take: Effects of Electron-Accepting/-Withdrawing Groups in Red-Fluorescent BODIPY Molecular Rotors. Molecules27(1), 23 (Q2,HPC).