Dr. Aušra Vektarienė

Dr. Aušra Vektarienė 

Phone: +370 522 34 656

E-mail: 

Institute of Theoretical Physics and Astronomy (ITPA)

Molecular physics; Chemical physics; Computational chemistry.

Senior Researcher

Determination of molecular properties by means of quantum chemistry. Theoretical modeling of interaction mechanisms in a new multi-functional molecular systems.

https://www.researchgate.net/profile/Ausra-Vektariene

https://orcid.org/0000-0002-4481-196X

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: the 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

Leader of:

1) Project supported by the Agency for International Science and Technology Development for scientific research carried out under the COST D37 program for the year 2008. Applicant: VU TFAI. Agreement with VU TFAI no. 31V-223, 16.112009 – 23.12.2009.

2) Project supported by the Agency for International Science and Technology Development (TPA) for scientific research carried out under the COST D37 program for the year 2008. Applicant: VU TFAI. Agreement with VU TFAI no. 31V-49, 21.04.2008 – 05.12.2007.

3) Project supported by the Agency for International Science and Technology Development (TPA)for scientific research carried out under the COST D37 program for the year 2007. Applicant: VU TFAI. Agreement with VU TFAI no. 10V-78, 04.03.2007 – 12.10.2007.

4) Project supported by the State Science and Studies Fundation for research carried out under the COST D26 program "Integrative Computational Chemistry" for the year 2006. Agreement with VU TFAI no. 06-01/24. 2006-05-24 – 2006-12-01, Project leader.

5) Project supported by the State Science and Studies Fund for research carried out under the COST D26 program "Integrative Computational Chemistry" for the year 2005. Contract no. V-22, Reg. No. V-05016, 18.04.2005 – 10.12.2005.

Participation in:

1) European Cooperation in Science and Technology program (ES COST) D-26 action „Integrative computational chemistry”. Project duration: 2004 05 27-2007 03 28.

2) 2ES COST D-37 action „Grid Computing in Chemistry: GRIDCHEM”. Project duration: 2006 05 31-2010 07 31.

3) BalticGrid ir BalticGrid II projects, participant of GAMESS virtual organization. Duration: 2006-2008.

Participation in the national/international governing bodies, commissions, committees, boards etc.

Committee member of Thematic Programme 'Quality of Life and management of living resources (QoL)' within the Fifth Framework

Programme of the European Commission, 1999-2002.

National contact point of QoL within the European Commission Fifth Framework Programme, 1999-2002

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.

Guest reviewer and referee of the international scientific journals indexed in the Web of Science Master Journal List: Infrared Physics and Technology, Journal of Physical Chemistry, Physica E, Lietuvos Fizikos zurnalas, Journal of Molecular Structure, ChemistrySelect, American Chemical Science Journal.

Aiming to popularize a quantum chemistry and I organized the seminar: "GRID-calculation in chemistry" at the Vilnius University Faculty of Chemistry in 06.09.2008 and gave presentations:

• GRID-calculations in chemistry;
• Study of heterocycles by quantum chemistry methods.

I gave presentations and organized seminars for the scientific community, PhD students and students about the possibilities of participation in 5-th and 6-th Framework Programmes of the European Commission in the: Institute of Semiconductor Physics, Kaunas University of Technology, at the Lithuanian University of Agriculture, Kaunas University of Medicine, Lithuanian Innovation Center, Institute of Biochemistry, Institute of Biotechnology and other institutions.

https://www.ff.vu.lt/tfai/darbuotojai/vektariene