Presentations

 

Invited presentations

  1. K. Aidas, D. Lengvinaitė, Ž. Einorytė, V. Klimavičius, F. Mocci, A. Laaksonen.
    Bioactivity of Ionic Liquids: Insights from Integrated MD-QM/MM Modelling.
    2nd General Meeting of the COST Action no. CA21101: COSY. July 1-3, 2024, Wroclaw, Poland.

  2. K. Aidas, D. Lengvinaitė, V. Klimavičius, F. Mocci, A. Laaksonen.
    Structural and NMR Properties of Aqueous [C4mim][Cl] Ionic Liquid Mixtures Modelled by an Integrated MD-QM/MM Approach.
    2nd Euro CC Workshop on Using HPC. June 14, 2024, Vilnius, Lithuania.

  3. K. Aidas.
    Modelling NMR properties of complex molecular materials by means of an integrated MD-QM/MM approach. (Online presentation)
    Scientific workshop for students on Computational Physics of DNA. May 23, 2024, Kiev, Ukraine.

  4. K. Aidas.
    Molecular modelling at Theoretical spectroscopy group – ionic liquids, acidities, tautomerism and supramolecular complexes.
    Euro CC Workshop and Training on Using HPC. Dec. 16, 2022, Vilnius, Lithuania.

  5. D. Lengvinaitė, K. Aidas.
    Molecular self-aggregation in glacial acetic acid: insight from molecular dynamics/quantum mechanics modelling of structural and 1H NMR properties.
    Grand Challenges for Theoretical Chemistry, a conference dedicated to Prof. K.V. Mikkelsen’s 60th birthday. Aug. 19-21, 2019, Helsingør, Denmark.

  6. K. Aidas.
    DFT and SMD modeling of aqueous acidities and tautomeric equilibrium of some drug-like molecules.
    3rd General Meeting of the CM1405 COST Action MOLIM: Molecules in Motion. Apr. 19-21, 2018, Budapest, Hungary.

  7. 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.

  8. 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, D. Lengvinaitė, V. Klimavičius, F. Mocci, A. Laaksonen.
    Structural and NMR Properties of Ionic Liquid Systems Modelled by an Integrated MD-QM/MM Approach.
    The 1st Virtual meeting of WG2 of COST action CA21101 COSY: “From quantum to classical dynamics of isolated molecules and 3D materials”. Feb. 6, 2024.

  2. K. Aidas, D. Lengvinaitė, Ž. Einorytė, E. Sipavičius, V. Klimavičius, F. Mocci, A. Laaksonen.
    Structural and NMR properties of ionic liquid systems modelled by an integrated MD-QM/MM approach. (in Lithuanian)
    45th Lithuanian National Conference of Physics. Oct. 25-27, 2023, Vilnius, Lithuania.

  3. K. Aidas.
    DFT and SMD modelling of aqueous acidities and tautomeric equilibrium constants of some drug-like molecules. (in Lithuanian)
    43rd Lithuanian National Conference of Physics. Oct. 3-5, 2019, Kaunas, Lithuania.

  4. D. Lengvinaitė, L. Kimtys, K. Aidas.
    Molecular self-aggregation in glacial acetic acid: insights from molecular dynamics/quantum mechanics modelling of structural and 1H NMR properties.
    4th General Meeting of the CM1405 COST Action MOLIM: Molecules in Motion. Feb. 27 – Mar. 1, 2019, Bolognia, Italy.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.
    Modelling molecular systems using MD simulations and combined QM/MM methods. (in Lithuanian)
    Institute of Chemical Physics, Faculty of Physics, Vilnius University. Feb. 23, 2024, Vilnius, Lithuania.

  2. K. Aidas.
    Quantum mechanics/molecular dynamics modelling of structural and NMR properties of ionic liquid materials.
    Dept. of Chemical and Geological Sciences, University of Cagliari. Sep. 30, 2021, Cagliari, Italy.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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. Ž. Einorytė, V. Klimavičius, F. Mocci, A. Laaksonen, K. Aidas.
    Study of Enhanced Solubility of Glibenclamide in Aqueous Ionic Liquid Solutions.
    2nd General Meeting of the COST Action no. CA21101: COSY. July 1-3, 2024, Wroclaw, Poland.

  2. Ž. Einorytė, V. Klimavičius, F. Mocci, A. Laaksonen, K. Aidas.
    Modelling Glibenclamide in Aqueous Mixtures of Bioactive Ionic Liquids. (Online presentation)
    The 1st Virtual meeting of WG2 of COST action CA21101 COSY: “From quantum to classical dynamics of isolated molecules and 3D materials”. Feb. 6, 2024.

  3. E. Sipavičius, V. Klimavičius, F. Mocci, A. Laaksonen, K. Aidas.
    Modelling intermolecular structure and NMR parameters of the [C4mim][NO3] ionic liquid and of its mixtures with water. (Online presentation)
    The 1st Virtual meeting of WG2 of COST action CA21101 COSY: “From quantum to classical dynamics of isolated molecules and 3D materials”. Feb. 6, 2024.

  4. Ž. Einorytė, V. Klimavičius, F. Mocci, A. Laaksonen, K. Aidas.
    Modelling Glibenclamide In Aqueous Mixtures Of Bioactive Ionic Liquids.
    45th Lithuanian National Conference of Physics. Oct. 25-27, 2023, Vilnius, Lithuania.

  5. E. Sipavičius, V. Klimavičius, F. Mocci, A. Laaksonen, K. Aidas.
    Modelling intermolecular structure and NMR parameters of the [C4mim][NO3] ionic liquid and of its mixtures with water.
    45th Lithuanian National Conference of Physics. Oct. 25-27, 2023, Vilnius, Lithuania.

  6. B. Malmiga, E. Orentas, K. Aidas.
    Exploring structure and dynamics of alkane-cavitand complexes by MD simulations.
    45th Lithuanian National Conference of Physics. Oct. 25-27, 2023, Vilnius, Lithuania.

  7. K. Aidas, D. Lengvinaitė, Ž. Einorytė, E. Sipavičius.
    Structural and NMR Properties of Ionic Liquid Systems Modelled by an Integrated MD-QM/MM Approach.
    European Conference on Computational and Theoretical Chemistry EuChemS CompChem 2023. Aug. 27-31, 2023, Thessaloniki, Greece.

  8. K. Aidas, D. Lengvinaitė, Ž. Einorytė, E. Sipavičius.
    Structural and NMR Properties of Ionic Liquid Systems Modelled by an Integrated MD-QM/MM Approach.
    17th International Congress of Quantum Chemistry. June 26 – July 1, 2023, Bratislava, Slovakia.

  9. D. Lengvinaitė, S. Kvedaravičiūtė, S. Bielskutė, V. Klimavičius, V. Balevičius, F. Mocci, A. Laaksonen, K. Aidas.
    Water confined in ionic liquid matrices – insight from a 1H NMR experimental and
    QM/MD study.
    1st General Meeting of the COST Action CA21101 (COSY). Mar. 1-3, 2023, Cadiz, Spain.

  10. S. Bagdonas, K. Aidas, A. Maršalka.
    Phototransformations of hematoporphyrin: spectroscopic study and molecular modelling.
    42nd Lithuanian National Conference of Physics. Oct. 4-6, 2017, Vilnius, Lithuania.

  11. D. Lengvinaitė, V. Klimavičius, K. Aidas.
    NMR spectra of imidazolium based ionic liquids: insights from large-scale QM/MD calculations.
    42nd Lithuanian National Conference of Physics. Oct. 4-6, 2017, Vilnius, Lithuania.

  12. S. Kvedaravičiūtė, A. Cedillo, K. Aidas.
    DFT predictions of acidity constants for compounds exhibiting tautomerism.
    42nd Lithuanian National Conference of Physics. Oct. 4-6, 2017, Vilnius, Lithuania.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  21. 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.

  22. 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.

  23. 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.

  24. 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.

  25. 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.

  26. 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.

  27. 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.

  28. 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.

  29. 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.

  30. 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.

  31. 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.

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2012-10-11 00:07