Presentations

 

 

Invited presentations

  1. K. Aidas.
    Modelling spectroscopic properties of large molecular systems by polarizable quantum mechanics/molecular mechanics methods. (in Lithuanian)
    39th Lithuanian National Conference of Physics. Oct. 6-8, 2011, Vilnius, Lithuania.

  2. K. Aidas.
    Modelling molecules in liquid phase by a polarizable QM/MM approach.
    Annual Meeting of Danish Chemical Society. June 4, 2010, Odense, Denmark.

 

Oral presentations

  1. 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.
    7th International Theoretical Biophysics Symposium. June 8-12, 2015, Cagliari, Italy.

  2. K. Aidas, K.V. Mikkelsen, J. Kongsted.
    Combined QM/MM modelling of spectroscopic properties of solvated molecules: NMR and UV absorption spectra of adenine in aqueous solution. (in Lithuanian)
    38th Lithuanian National Conference of Physics. June 8-10, 2009, Vilnius, Lithuania.

  3. K. Aidas.
    On the performance of quantum chemical methods to predict solvatochromic effects.
    Computational Chemistry Autumn Meeting of the Norwegian Chemical Society. Nov. 6-8, 2008, Kongsvinger, Norway.

  4. K. Aidas.
    On the performance of quantum chemical methods to predict solvatochromic effects.
    The meeting of the Danish graduate school of computational chemistry. Aug. 18-19, 2008, Bogense, Denmark.

  5. K. Aidas, K.V. Mikkelsen, J. Kongsted, O. Christiansen, K. Ruud.
    Combined QM/MM methods: modelling large molecular systems.
    The meeting of the Danish graduate school of computational chemistry. May 10-11, 2007, Bogense, Denmark.

  6. K. Aidas.
    Solvent effects on NMR isotropic shielding constants: a comparison between explicit polarizable discrete and continuum approaches.
    The NANOQUANT Young Researcher’s Meeting. Dec. 8-10, 2006, Pühajärve, Estonia.

 

Seminars

  1. K. Aidas.
    Applications of quantum mechanics/molecular dynamics methods to predict spectroscopic properties of molecules in complex environments.
    Dept. of Chemical and Geological Sciences, University of Cagliari. Feb. 21, 2013, Cagliari, Italy.

  2. K. Aidas.
    Modelling spectroscopic properties of large molecular systems by quantum mechanics/molecular mechanics methods. (in Lithuanian)
    Dept. of General Physics and Spectroscopy, Faculty of Physics, Vilnius University. Nov. 21, 2012, Vilnius, Lithuania.

  3. K. Aidas.
    Accurate modeling of molecular electromagnetic properties of solvated molecules using polarizable QM/MM models.
    Dept. of Theoretical Chemistry, Royal Institute of Technology. Oct. 22, 2010, Stockholm, Sweden.

  4. K. Aidas.
    NMR and UV absorption spectra of adenine in aqueous solution based on QM/MM.
    Dept. of Chemistry, University of Copenhagen. May 7, 2009, Copenhagen, Denmark.

  5. K. Aidas.
    QM/MM calculations: spectroscopic properties of molecules subject to an environment.
    Copenhagen Centre for Atmospheric Research, Dept. of Chemistry, University of Copenhagen. May 5, 2008, Copenhagen, Denmark.

 

Poster presentations

  1. S. Bielskutė, K. Aidas, V. Klimavičius, G. Pitsevich, V. Balevičius.
    NMR and quantum chemistry study of interaction of water molecules with ions and ionic liquids: towards heterogeneity and formation of water pockets.
    International Conference “Physics of Liquid Matter: Modern Problems”. May 27-31, 2016, Kiev, Ukraine.

  2. D. Lengvinaitė, K. Aidas, F. Mocci.
    The 17O NMR shielding constants as probe of the conformational state in peptides: the case of alanine dipeptide.
    41st Lithuanian National Conference of Physics. June 17-19, 2015, Vilnius, Lithuania.

  3. D. Lengvinaitė, K. Aidas, F. Mocci.
    The 17O NMR shielding constants as probe of the conformational state in peptides: the case of alanine dipeptide.
    7th International Theoretical Biophysics Symposium. June 8-12, 2015, Cagliari, Italy.

  4. D. Lengvinaite, K. Aidas.
    Quantum chemical predictions of the H-1 and C-13 NMR spectra of 1-decyl-3-methyl-imidazolium in the liquid phases.
    40th Lithuanian National Conference of Physics. June 10-12, 2013, Vilnius, Lithuania.

  5. V. Klimavicius, Z. Gdaniec, J. Kausteklis, V. Aleksa, K. Aidas, V. Balevicius.
    NMR and Raman spectroscopy study of proton/deuteron exchange in ionic liquids.
    40th Lithuanian National Conference of Physics. June 10-12, 2013, Vilnius, Lithuania.

  6. V. Balevicius, K. Aidas, I. Svoboda, H. Fuess.
    Proton transfer path in strong hydrogen bond: FTIR, NMR and X-ray diffraction studies.
    40th Lithuanian National Conference of Physics. June 10-12, 2013, Vilnius, Lithuania.

  7. 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.
    40th Lithuanian National Conference of Physics. June 10-12, 2013, Vilnius, Lithuania.

  8. 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 effetcs.
    38th Lithuanian National Conference of Physics. June 8-10, 2009, Vilnius, Lithuania.

  9. K. Aidas, A. Møgelhøj, E.J.K. Nilsson, M.S. Johnson, K.V. Mikkelsen, O. Christiansen, P. Söderhjelm, J. Kongsted.
    Electronic excited states in solution.
    XIV European Seminar on Computational Methods in Quantum Chemistry. June 2-6, 2008, Elba, Italy.

  10. K. Aidas, K.V. Mikkelsen, J. Kongsted.
    Modelling spectroscopic properties of large molecular systems. The combined Density Functional Theory/Molecular Mechanics approach.
    The 8th Informal Conference on Atmospheric and Molecular Science. June 8-10, 2007, Helsingør, Denmark.

  11. V. Balevicius, V.-J. Balevicius, K. Aidas, H. Fuess.
    Determination of critical indices by "slow" spectroscopy: NMR shifts by statistical thermodynamics and density functional theory calculations.
    Specialized Colloque AMPERE and Alexander von Humboldt Workshop: Advanced Materials as Studied by Spectroscopic and Diffraction Techniques. Sep. 16-21, 2006, Vilnius, Lithuania.

  12. V. Balevicius, K. Aidas.
    Temperature dependency of 1H and 17O NMR shifts of water: entropy effect.
    Specialized Colloque AMPERE and Alexander von Humboldt Workshop: Advanced Materials as Studied by Spectroscopic and Diffraction Techniques. Sep. 16-21, 2006, Vilnius, Lithuania.

  13. K. Aidas, V. Balevicius, L. Kimtys.
    Possibility of short-range order solvent effect on proton transfer in hydrogen bond complexes.
    The XVIth International Conference "Horizons in Hydrogen Bond Research". Aug. 29 – Sep. 4, 2005, Roskilde, Denmark.

  14. V. Balevicius, K. Aidas, L. Kimtys, D. Hadzi.
    Magnetic screening properties of 17O nuclei along the proton transfer in complexes of pyridine N-oxide with various acids.
    The XVIth International Conference "Horizons in Hydrogen Bond Research". Aug. 29 – Sep. 4, 2005, Roskilde, Denmark.

  15. K. Aidas, V. Balevicius.
    Coupling between proton transfer in hydrogen bond and short range ordering of solvent molecules.
    36th Lithuanian National Conference of Physics. June 16-18, 2005, Vilnius, Lithuania.

  16. K. Aidas, V. Balevicius, K.V. Mikkelsen.
    Theoretical DFT study of proton transfer in pyridine N-oxide – acid complexes.
    The 6th Informal Conference on Atmospheric and Molecular Science. June 3-5, 2005, Helsingør, Denmark.

  17. K. Aidas, V. Balevicius.
    Proton transfer in H-bond: continuum vs. discrete short range order medium effect.
    The 3rd international conference "Physics of Liquid Matter: Modern Problems". May 27-31, 2005, Kyiv, Ukraine.

  18. K. Aidas.
    DFT study of proton exchange in heterogeneous structures of pyridine-N-oxide/HCl/H2O.
    International Conference on Structure and Spectroscopy. Sep. 23-26, 2004, Vilnius, Lithuania.

  19. K. Aidas, A. Gruodis, V. Balevicius.
    The study of the interactions between tetrahydrofuran and potassium ion by means of the quantum chemistry methods.
    35th Lithuanian National Conference of Physics. June 12-14, 2003, Vilnius, Lithuania.