Research
Molecular physics
Chemical physics
Determination of molecular structure, functions and physical properties by means of quantum chemistry methods.
Theoretical modeling of interaction mechanisms in new multifunctional molecular systems.
Publications
ResearchGate
https://www.researchgate.net/profile/Ausra-Vektariene/publications
List of selected publications:
[1] Voitechovič E., Stankevičiūtė J; Vektarienė A., Vektaris G., Jančienė R; Kuisienė N., Razumienė J., Meškys R. Bioamperometric Systems with Fructose Dehydrogenase From Gluconobacter japonicus for D-tagatose Monitoring. Electroanalysis. 33, 1393-1397, (2021).
[2] E. Voitechovič, A. Vektarienė, G. Vektaris, R. Jančienė, J. Razumienė, V. Gurevičienė, 1,4-Benzoquinone Derivatives for Enhanced Bioelectrocatalysis by Fructose Dehydrogenase from Gluconobacter Japonicus: Towards Promising D-Fructose Biosensor Development, Electroanalysis, 2020, 32, 1005 – 1016. https://doi.org/10.1002/elan.201900612
[3] A. Vektarienė, Bonding Nature of Cyclometalated Ru Complex: How DFT Study Revealing the Dewar-Chatt-Duncanson Model Relates to the Molecular Properties. ChemistrySelect 3, 10750–10761 (2018). https://doi.org/10.1002/slct.201802330
[4] A.Vektariene, Theoretical study on the mechanism of thieno[3,2-b]benzofuran bromination: 9the importance of Lewis and non-Lewis type NBOs interactions along the reaction path. J. Phys. Org. Chem. 29, 21-28 (2016). https://doi.org/10.1002/poc.3483
[5] A. Vektariene, Insights into the mechanism of the benzoannelated thieno[3,2-b]furan halogenation. Importance of HOMO-HOMO interaction, Journal of Physical Chemistry A 2013, 117(35), 8449-8458. http://dx.doi.org/10.1021/jp402257u
[6] A. Vektarienė, G. Vektaris, J. Svoboda. A theoretical approach to the nucleophilic behavior of benzofused thieno[3,2-b]furans using DFT and HF based reactivity descriptors. Arkivoc. 2009, Pt. 7, p. 311-329. http://dx.doi.org/10.3998/ark.5550190.0010.730
[7] Ledesma A.E., Contreras C., Svoboda J., Vektariene A., Brandán S.A. Theoretical structures and experimental vibrational spectra of isomeric benzofused thieno [3,2-b] furan compounds. Journal of Molecular Structure 2010, Vol. 967, p. 159-165. http://dx.doi.org/10.1016/j.molstruc.2009.12.050
Other activities
Participation in the ES COST D-26 action „Integrative computational chemistry”. Management committee member of COST D-26 action. Project duration: 2004 05 27-2007 03 28.
Participation in the ES COST D-37 action „Grid Computing in Chemistry: GRIDCHEM”. Management committee member of COST D-37 action. Project duration: 2006 05 31-2010 07 31.
dr. Aušra Vektarienė