Students

Žyginta Einorytė

• MD simulations and combined QM/MM modelling of structural and spectroscopic parameters of bioactive ionic liquids

Einaras Sipavičius

• Nanostructuring in ionic liquids – insight from QM/MD modelling

Benjaminas Malmiga

• QM/MD modelling of structural and spectroscopic NMR parameters of supramolecular systems

Mykolas Jerutis (2022-2023)

Bachelor thesis: “Modelling structural and NMR properties of biomolecules bound to supramolecular cavitands”

Dr. Dovilė Lengvinaitė (2013-2022)

PhD thesis: “Modeling of NMR spectral parameters of complex molecular systems by quantum mechanics and molecular dynamics methods”

Master thesis: “Molecular dynamics simulations of 1-decyl-3-methyl-imidazolium chloride ionic liquid and its mixtures with water”

Bachelor thesis: “NMR parameters of biosystems and ionic liquids studied by means of quantum chemical methods”

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 ¹H NMR Experimental and QM/MD Study.
J. Phys. Chem. B 125 (2021), 13255.

D. Lengvinaitė, V. Klimavičius, V. Balevičius, K. Aidas.
A Computational NMR Study of Ion Pairing of 1-Decyl-3-Methyl-Imidazolium Chloride in Molecular Solvents.
J. Phys. Chem. B 124 (2020), 10776.

D. Lengvinaitė, K. Aidas, L. Kimtys.
Molecular aggregation in liquid acetic acid: insight from molecular dynamics/quantum mechanics modelling of structural and NMR properties.
Phys. Chem. Chem. Phys. 21 (2019), 14811.

Greta Majauskaitė (2016-2022)

Master thesis: “Modelling intermolecular structure and NMR parameters of the [C₄Mim][BF₄] ionic liquid and of its mixtures with water”

Bachelor thesis: “Quantum chemical modelling of aqueous acidity and tautomeric equilibrium constants of secondary benzenesulfonamides”

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.

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 ¹H NMR Experimental and QM/MD Study.
J. Phys. Chem. B 125 (2021), 13255.

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”