2020

Theoretical studies of energy levels and transition data for Zr III

Rynkun, P., Gaigalas, G., & Jönsson, P. (2020). Theoretical studies of energy levels and transition data for Zr III. Astronomy & Astrophysics637, A10.DOI:10.1051/0004-6361/201937243 (Q1,HPC).


Experimental (Raman and IR) and computational (DFT, MP2) studies of conformational diversity of 1-chloromethyl-1-fluorosilacyclohexane

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 Structure1221, 128786. DOI:10.1016/j.molstruc.2020.128786 (Q3,HPC).


Conformational diversity of the THF molecule in N2 matrix by means of FTIR matrix isolation experiment and Car-Parrinello molecular dynamics simulations

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 Spectroscopy238, 118425. DOI:org/10.1016/j.saa.2020.118425 (Q1).


Computational NMR Study of Ion Pairing of 1-Decyl-3-methyl-imidazolium Chloride in Molecular Solvents

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 B124(47), 10776-10786. DOI:10.1021/acs.jpcb.0c07450 (Q3,HPC).


Characterization of thymine microcrystals by CARS and SHG microscopy

Dementjev, A., Rutkauskas, D., Polovy, I., Macernis, M., Abramavicius, D., Valkunas, L., & Dovbeshko, G. (2020). Characterization of thymine microcrystals by CARS and SHG microscopy. Scientific reports10(1), 1-9.DOI:10.1038/s41598-020-74305-4 (Q1,HPC).


Modeling irreversible molecular internal conversion using the time-dependent variational approach with sD 2 ansatz

Jakučionis, M., Mancal, T., & Abramavičius, D. (2020). Modeling irreversible molecular internal conversion using the time-dependent variational approach with sD 2 ansatz. Physical Chemistry Chemical Physics22(16), 8952-8962.DOI:10.1039/d0cp01092h (Q1,HPC).


Light-harvesting complexes access analogue emissive states in different environments

Mascoli, V., Gelzinis, A., Chmeliov, J., Valkunas, L., & Croce, R. (2020). Light-harvesting complexes access analogue emissive states in different environments. Chemical science11(22), 5697-5709. DOI:5709.10.1039/d0sc00781a (Q1,HPC).


Magnetic excitation and readout of methyl group tunnel coherence

Šimėnas, M., Klose, D., Ptak, M., Aidas, K., Mączka, M., Banys, J., … & Jeschke, G. (2020). Magnetic excitation and readout of methyl group tunnel coherence. Science advances6(18), eaba1517. DOI:10.1126/sciadv.aba1517 (Q1, HPC)


Prediction of the tautomer stability and acidity of phenacylpyridines in aqueous solution

Cedillo, A., Kvedaravičiūtė, S., & Aidas, K. (2020). Prediction of the tautomer stability and acidity of phenacylpyridines in aqueous solution. Theoretical Chemistry Accounts139(3), 1-11.DOI:10.1007/s00214-020-2558-3 (Q4, HPC).

 


CP MAS kinetics in soft matter: Spin diffusion, local disorder and thermal equilibration in poly(2-hydroxyethyl methacrylate)

Dagys, L., Klimkevičius, V., Klimavicius, V., Aidas, K., Makuška, R., & Balevicius, V. (2020). CP MAS kinetics in soft matter: Spin diffusion, local disorder and thermal equilibration in poly (2-hydroxyethyl methacrylate). Solid state nuclear magnetic resonance105, 101641.DOI:10.1016/j.ssnmr.2019.101641 (Q2,HPC).