Students

Dovilė Lengvinaitė

• Quantum mechanics/molecular dynamics modeling of NMR relaxation

• Quantum chemical modeling of NMR spectra of ionic liquids and biomolecular compounds

Greta Majauskaitė

• Quantum mechanics/molecular dynamics modeling of NMR properties of carboxylic acid systems

Žyginta Einorytė

• Quantum mechanics/molecular dynamics modeling of NMR properties of biological molecules

Milda Koreivaitė (2016-2018)

Bachelor thesis: “Modelling temperature dependence of diffusion coefficients in ionic liquids”

Sonata Kvedaravičiūtė (2016-2018)

Bachelor thesis: “Molecular dynamics/quantum mechanics study of NMR properties in binary solutions of ionic liquids and water”

A. Cedillo, S. Kvedaravičiūtė, K. Aidas.
Prediction of the tautomer stability and acidity of phenacylpyridines in aqueous solution.
Theor. Chem. Acc. 139 (2020), 52.

Kristina Ananičienė (2013-2017)

Master thesis: “Quantum chemical modeling of acidity constants of secondary benzenosulfonamides”

Bachelor thesis: “The modeling of structural and dynamical properties of electrolyte solutions and ionic liquids”

Daumantas Petkevičius (2014-2015)

Bachelor thesis: “Quantum chemical modelling of acidity constants in organic molecules”

K. Aidas, K. Lanevskij, R. Kubilius, L. Juška, D. Petkevičius, P. Japertas.
Aqueous acidities of primary benzenesulfonamides: quantum chemical predictions based on density functional theory and SMD.
J. Comp. Chem. 36 (2015), 2158.

Valentinas Čirba (2014-2015)

Bachelor thesis: “Acidity constants of amines: a quantum chemical study”