"VU HPC" Saulėtekis lokacija
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).
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 Structure, 1249, 131644 (Q3,HPC).
Skuja, L., Smits, K., Trukhin, A., Gahbauer, F., Ferber, R., Auzinsh, M., … & Alkauskas, A. (2020). Dynamics of Singlet Oxygen Molecule Trapped in Silica Glass Studied by Luminescence Polarization Anisotropy and Density Functional Theory. The Journal of Physical Chemistry C, 124(13), 7244-7253 (Q2).
Razinkovas, L., Doherty, M. W., Manson, N. B., Van de Walle, C. G., & Alkauskas, A. (2021). Vibrational and vibronic structure of isolated point defects: The nitrogen-vacancy center in diamond. Physical Review B, 104(4), 045303 (Q2,HPC).
Razinkovas, L., Maciaszek, M., Reinhard, F., Doherty, M. W., & Alkauskas, A. (2021). Photoionization of negatively charged NV centers in diamond: theory and ab initio calculations. PHYSICAL REVIEW B (Q2,HPC).
Klimavicius, V., Dagys, L., Klimkevičius, V., Lengvinaitė, D., Aidas, K., Balčiu̅nas, S., … & Balevicius, V. (2021). Solid-State NMR and Impedance Spectroscopy Study of Spin Dynamics in Proton-Conducting Polymers: An Application of Anisotropic Relaxing Model. The Journal of Physical Chemistry B, 125(45), 12592-12602 (Q3, HPC).
Lengvinaitė, D., Kvedaraviciute, S., Bielskutė, S., Klimavicius, V., Balevicius, V., Mocci, F., … & Aidas, K. (2021). Structural Features of the [C4mim][Cl] Ionic Liquid and Its Mixtures with Water: Insight from a 1H NMR Experimental and QM/MD Study. The Journal of Physical Chemistry B, 125(48), 13255-13266 (Q3,HPC).
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. Molecules, 27(1), 23 (Q2,HPC).
Szeremeta, A. Z., Nowok, A., Sieradzki, A., Simenas, M., Vilčiauskas, L., Gągor, A., … & Pawlus, S. (2020). Relaxing under pressure with a rigid niccolite formate framework. Journal of Materials Chemistry C, 8(47), 16736-16741 (Q1).
Braver, Y., Valkunas, L., & Gelzinis, A. (2021). Quantum–Classical Approach for Calculations of Absorption and Fluorescence: Principles and Applications. Journal of Chemical Theory and Computation, 17(11), 7157-7168 (Q1, HPC).