2021

Photoionization of negatively charged NV centers in diamond: Theory and ab initio calculations

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. arXiv preprint arXiv:2104.09144 (Q2,HPC).


Peculiarities of Phase Formation in Mn-Based Na SuperIonic Conductor (NaSICon) Systems: The Case of Na1+ 2 x Mn x Ti2–x (PO4) 3 (0.0≤ x≤ 1.5)

Snarskis, G., Pilipavičius, J., Gryaznov, D., Mikoliu̅naitė, L., & Vilčiauskas, L. (2021). Peculiarities of Phase Formation in Mn-Based Na SuperIonic Conductor (NaSICon) Systems: The Case of Na1+ 2 x Mn x Ti2–x (PO4) 3 (0.0≤ x≤ 1.5). Chemistry of Materials33(21), 8394-8403 (Q1,HPC).


Insights into the hydrogen bond network topology of phosphoric acid and water systems

Mikalčiūtė, A., & Vilčiauskas, L. (2021). Insights into the hydrogen bond network topology of phosphoric acid and water systems. Physical Chemistry Chemical Physics23(10), 6213-6224 (Q1,HPC).


Regularized regression when covariates are linked on a network: the 3CoSE algorithm

Weber, M., Striaukas, J., Schumacher, M., & Binder, H. (2021). Regularized regression when covariates are linked on a network: the 3CoSE algorithm. Journal of Applied Statistics, 1-20 (Q3,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. (2021). Conformational diversity of 1-chloro-1-chloromethylsilacyclohexane with experimental (Raman and IR) and computational (DFT, MP2) methods. Journal of Molecular Structure, 131644 (Q3, HPC).

Designing a Red-Emitting Viscosity Sensitive BODIPY Fluorophore for Intracellular Viscosity Imaging

Maleckaite, K., Dodonova, J., Toliautas, S., Zilenaite, R., Jurgutis, D., Karabanovas, V., … & Vysniauskas, A. (2021). Designing a Red‐Emitting Viscosity Sensitive BODIPY Fluorophore for Intracellular Viscosity Imaging. Chemistry–A European Journal (Q2, HPC).


Cut from the Same Cloth: Enamine-Derived Spirobifluorenes as Hole Transporters for Perovskite Solar Cells

Vaitukaityte, D., Momblona, C., Rakstys, K., Sutanto, A. A., Ding, B., Igci, C., … & Nazeeruddin, M. K. (2021). Cut from the same cloth: enamine-derived spirobifluorenes as hole transporters for Perovskite solar cells. Chemistry of materials, 33(15), 6059-6067 (Q1, HPC).

Fluorene-based enamines as low-cost and dopantfree hole transporting materials for high performance and stable perovskite solar cells

Daskeviciute, S., Momblona, C., Rakstys, K., Sutanto, A. A., Daskeviciene, M., Jankauskas, V., …Gruodis,A. & Nazeeruddin, M. K. (2021). Fluorene-based enamines as low-cost and dopant-free hole transporting materials for high performance and stable perovskite solar cells. Journal of Materials Chemistry A9(1), 301-309.DOI 10.1039/d0ta08452b (Q1,HPC).


Energy and transition data computations for P-like ions: As, Kr, Sr, Zr, Mo, and W

Gaigalas, G., Rynkun, P., Radžiūtė, L., Jönsson, P., & Wang, K. (2021). Energy and transition data computations for P-like ions: As, Kr, Sr, Zr, Mo, and W. Atomic Data and Nuclear Data Tables141, 101428. Doi: 10.1016/j.adt.2021.101428 (Q2,HPC).


Confronting FCP structure with ultrafast spectroscopy data: evidence for structural variations

Gelzinis, A., Augulis, R., Büchel, C., Robert, B., & Valkunas, L. (2021). Confronting FCP structure with ultrafast spectroscopy data: evidence for structural variations. Physical Chemistry Chemical Physics23(2), 806-821. DOI:10.1039/d0cp05578f (Q1).