Dr. Kęstutis Aidas

Dr. Kęstutis Aidas

Phone: +370 522 34 593

E-mail: 

Institute of Chemical Physics (ICP)

Chemical Physics

Associate Professor, Senior Researcher

Quantum chemistry, molecular simulations, computational spectroscopy

https://orcid.org/0000-0003-1359-3573

1. K. Aidas, J. Kongsted, A. Osted, K.V. Mikkelsen, O. Christiansen. Coupled cluster calculation of the n→π* electronic transition of acetone in aqueous solution. J. Phys. Chem. A 109 (2005), 8001.

2. K. Aidas, A. Møgelhøj, E.J.K. Nilsson, M.S. Johnson, K.V. Mikkelsen, O. Christiansen, P. Söderhjelm, J. Kongsted. On the performance of quantum chemical methods to predict solvatochromic effects: The case of acrolein in aqueous solution. J. Chem. Phys. 128 (2008), 194503.

3. K. Aidas, A. Møgelhøj, H. Kjær, C.B. Nielsen, K.V. Mikkelsen, K. Ruud, O. Christiansen, J. Kongsted. Solvent effects on NMR isotropic shielding constants. A comparison between explicit polarizable discrete and continuum approaches. J. Phys. Chem. A 111 (2007), 4199.

4. K. Aidas, J.M.H. Olsen, J. Kongsted, H. Ågren. Photoabsorption of Acridine Yellow and Proflavin Bound to Human Serum Albumin Studied by Means of Quantum Mechanics/Molecular Dynamics. J. Phys. Chem. B 117 (2013), 2069.

5. K. Aidas, C. Angeli, K.L. Bak, et al. The Dalton quantum chemistry program system. WIREs Comput. Mol. Sci. 4 (2014), 269.

6. D. Lengvinaitė, S. Kvedaravičiūtė, S. Bielskutė, V. Klimavicius, V. Balevicius, F. Mocci, A. Laaksonen, K. Aidas. Structural Features of the [C4mim][Cl] Ionic Liquid and Its Mixtures with Water: Insight from a H-1 NMR Experimental and QM/MD Study. J. Phys. Chem. B 125 (2021), 13255.

Lithuanian Research Council grant no. S-MIP-17-84, 2017-2020, 100000 eur. Lithuanian Research Council grant no. S-MIP-22-74, 2022-2025, 150000 eur.

No. of supervised PhD graduates: 1 Currently supervising 2 PhD students

Quantum chemistry, a course for 2nd-year bachelor students of chemistry and biochemistry. Chemical physics, a course for 1st-year master students of Life and Chemical Physics.

5 graduate and 8 undergraduate thesis supervised at Vilnius University

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

Referee for Journal of Computational Chemistry, Journal of Physical Chemistry, Journal of Chemical Theory and Computation, Journal of Molecular Modeling, Molecular BioSystems, Journal of Biomolecular Structure & Dynamics, Lithuanian Journal of Physics, Magnetic Resonance in Chemistry, Journal of Molecular Liquids, and Physical Chemistry Chemical Physics.

The 2019 award for the Vilnius University lecturer of the year. Young scientist award from the Lithuanian Academy of Sciences, 2014.

https://web.vu.lt/ff/k.aidas/