Students

Dovilė Lengvinaitė

• Quantum mechanics/molecular dynamics modeling of NMR relaxation

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

Milda Koreivaitė

• Molecular dynamics simulations of self-diffusion in imidazolium based ionic liquids

  The aim of this study is to model the temperature dependencies of diffusion coefficients for imidazolium based ionic liquids and compare them to new experimental data.
  We have shown that satisfactory agreement between theoretical and experimental diffusion coeffcients is obtained if reduced charges are used in the simulations to account for charge transfer interactions.
  This project is supported by the EU investment action through Reasearch Council of Lithuania via the programme for the promotion of student research activities (code 09.3.3.-LMT-K-712-03-0049).

Sonata Kvedaravičiūtė

• Quantum mechanics/molecular dynamics modeling of molecular structure and NMR properties of water in ionic liquids

Greta Majauskaitė

• Quantum chemical modeling of aqueous acidities

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”