"VU HPC" Saulėtekis lokacija
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 Physics, 24(31), 18952-18965 (Q1,HPC).
Jakučionis, M., Žukas, A., & Abramavičius, D. (2022). Modeling molecular J and H aggregates using multiple-Davydov D2 ansatz. Physical Chemistry Chemical Physics, 24(29), 17665-17672. (Q1,HPC).
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
Mačernis, M., et al., Mechanism of Proton Transfer in Bacteriorhodopsin. Lithuanian Journal of Physics, 2022. 62(3): p. 127–141. (Q4, HPC).
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 Physics, 156(23), 234101 (Q1,HPC).
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).
Maciaszek, M., Razinkovas, L., & Alkauskas, A. (2022). Thermodynamics of carbon point defects in hexagonal boron nitride. Physical Review Materials, 6(1), 014005 (Q2,HPC).
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).
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).