Scientific Papers

Structure-based model of fucoxanthin–chlorophyll protein complex: Calculations of chlorophyll electronic couplings

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 Physics156(23), 234101 (Q1,HPC).


Electronic and Vibrational Properties of Allene Carotenoids

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).


Thermodynamics of carbon point defects in hexagonal boron nitride

Maciaszek, M., Razinkovas, L., & Alkauskas, A. (2022). Thermodynamics of carbon point defects in hexagonal boron nitride. Physical Review Materials6(1), 014005 (Q2,HPC).


Synthesis and DFT characterisation of 2-arylamino-1, 4-benzoquinone derivatives as potential electron transfer mediators

Voitechovič, E., Jančienė, R., Mikulskienė, G., Vektarienė, A., Vektaris, G., & Razumienė, J. (2019). Synthesis and DFT characterisation of 2-arylamino-1, 4-benzoquinone derivatives as potential electron transfer mediators. Chemija30(2) (Q4,HPC).


1,4‐Benzoquinone Derivatives for Enhanced Bioelectrocatalysis by Fructose Dehydrogenase from Gluconobacter Japonicus: Towards Promising D‐Fructose Biosensor Development

Voitechovič, E., Vektarienė, A., Vektaris, G., Jančienė, R., Razumienė, J., & Gurevičienė, V. (2020). 1,4‐Benzoquinone Derivatives for Enhanced Bioelectrocatalysis by Fructose Dehydrogenase from Gluconobacter Japonicus: Towards Promising D‐Fructose Biosensor Development. Electroanalysis32(5), 1005-1016 (Q2,HPC).


Bioamperometric Systems with Fructose Dehydrogenase From Gluconobacter japonicus for D‐Tagatose Monitoring

Voitechovič, E., Stankevičiūtė, J., Vektarienė, A., Vektaris, G., Jančienė, R., Kuisienė, N., … & Meškys, R. (2021). Bioamperometric Systems with Fructose Dehydrogenase From Gluconobacter japonicus for D‐Tagatose Monitoring. Electroanalysis33(6), 1393-1397 (Q2,HPC).


Selective enhancement of SERS spectral bands of salicylic acid adsorbate on 2D Ti3C2Tx-based MXene film

Adomavičiūtė-Grabusovė, S., Ramanavičius, S., Popov, A., Šablinskas, V., Gogotsi, O., & Ramanavičius, A. (2021). Selective enhancement of SERS spectral bands of salicylic acid adsorbate on 2D Ti3C2Tx-based MXene film. Chemosensors9(8), 223 (Q2,HPC).


Stark absorption and Stark fluorescence spectroscopies: Theory and simulations

Braver, Y., Valkunas, L., & Gelzinis, A. (2021). Stark absorption and Stark fluorescence spectroscopies: Theory and simulations. The Journal of Chemical Physics155(24), 244101 (Q1,HPC).


Simulation of Ab Initio Optical Absorption Spectrum of β-Carotene with Fully Resolved S 0 and S 2 Vibrational Normal Modes.

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).


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. (2022). Conformational diversity of 1‑chloro-1-chloromethylsilacyclohexane with experimental (Raman and IR) and computational (DFT, MP2) methods. Journal of Molecular Structure1249, 131644 (Q3,HPC).