"VU HPC" Saulėtekis location
Braver, Y., Valkunas, L., & Gelzinis, A. (2020). Benchmarking the forward–backward trajectory solution of the quantum-classical Liouville equation. The Journal of Chemical Physics, 152(21), DOI: 214116.10. 1063/5.0006538 (Q1,HPC).
Radžiūtė, L., Gaigalas, G., Kato, D., Rynkun, P., & Tanaka, M. (2020). Extended Calculations of Energy Levels and Transition Rates for Singly Ionized Lanthanide Elements. I. Pr–Gd. The Astrophysical Journal Supplement Series, 248(1), 17.DOI: 10.3847/1538-4365/ab8312 (Q1, HPC).
Gaigalas, G., Rynkun, P., Radžiūtė, L., Kato, D., Tanaka, M., & Jönsson, P. (2020). Energy Level Structure and Transition Data of Er2+. The Astrophysical Journal Supplement Series, 248(1), 13. DOI:10.3847/1538-4365/ab881a (Q1,HPC).
Rynkun, P., Gaigalas, G., & Jönsson, P. (2020). Theoretical studies of energy levels and transition data for Zr III. Astronomy & Astrophysics, 637, A10.DOI:10.1051/0004-6361/201937243 (Q1,HPC).
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. DOI:10.1103/PhysRevB.104.045303 (Q2,HPC).
McFadden, T. M. C., Platakyte, R., Stocka, J., Ceponkus, J., Aleksa, V., Carrigan-Broda, T., … & Guirgis, G. A. (2020). Experimental (Raman and IR) and computational (DFT, MP2) studies of conformational diversity of 1-chloromethyl-1-fluorosilacyclohexane. Journal of Molecular Structure, 1221, 128786. DOI:10.1016/j.molstruc.2020.128786 (Q3,HPC).
Stocka, J., Čeponkus, J., Šablinskas, V., & Rodziewicz, P. (2020). Conformational diversity of the THF molecule in N2 matrix by means of FTIR matrix isolation experiment and Car-Parrinello molecular dynamics simulations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 238, 118425. DOI:org/10.1016/j.saa.2020.118425 (Q1).
S.S. Bystrov, V.V. Matveev, A.V. Egorov, Y.S. Chernyshev, V.A. Konovalov, V.Balevicius, V.I. Chizhik.
Translational Diffusion in a Set of Imidazolium-Based Ionic Liquids [bmim]+A− and Their Mixtures with Water.J. Phys. Chem. B 123 (2019), 9187.
Lengvinaitė, D., Klimavicius, V., Balevicius, V., & Aidas, K. (2020). Computational NMR Study of Ion Pairing of 1-Decyl-3-methyl-imidazolium Chloride in Molecular Solvents. The Journal of Physical Chemistry B, 124(47), 10776-10786. DOI:10.1021/acs.jpcb.0c07450 (Q3,HPC).
Macernis, M., Bockuviene, A., Gruskiene, R., Krivorotova, T., & Sereikaite, J. (2021). Raman study for β-ring positioning in β-Carotene complexes with Cyclodextrins and Chitooligosaccharides. Journal of Molecular Structure, 1226, 129362 (Q3,HPC).