Pranešimai

 

 

Kviestiniai pranešimai

  1. 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.

  2. 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.

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

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

 

Žodiniai pranešimai

  1. K. Aidas.
    Vaistinių junginių rūgštingumo ir tautomerinės pusiausvyros konstantų modeliavimas taikant tankio funkcionalo teoriją ir SMD modelį.
    43-oji Lietuvos nacionalinė fizikos konferencija. Spalio 3-5, 2019, Kaunas, Lietuva.

  2. 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.

  3. 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.

  4. 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. (lietuviškai)
    38th Lithuanian National Conference of Physics. June 8-10, 2009, Vilnius, Lithuania.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

 

Seminarai

  1. 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.

  2. 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.

  3. K. Aidas.
    Didelių molekulinių sistemų spektrinių parametrų modeliavimas kvantinės mechanikos/molekulinės mechanikos metodais. (lietuviškai)
    Bendrosios fizikos ir spektroskopijos katedra, Fizikos fakultetas, Vilniaus universitetas. Lapkr. 21, 2012, Vilnius, Lietuva.

  4. 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.

  5. 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.

  6. 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.

 

Stendiniai pranešimai

  1. S. Bagdonas, K. Aidas, A. Maršalka.
    Hematoporfirino fotovirsmų spektroskopiniai tyrimai ir molekulinis modeliavimas.
    42-oji Lietuvos nacionalinė fizikos konferencija. Spalio 4-6, 2017, Vilnius, Lietuva.

  2. D. Lengvinaitė, V. Klimavičius, K. Aidas.
    Joninių skysčių imidazolo pagrindu BMR spektrai: įžvalgos iš KM/MD skaičiavimų.
    42-oji Lietuvos nacionalinė fizikos konferencija. Spalio 4-6, 2017, Vilnius, Lietuva.

  3. S. Kvedaravičiūtė, A. Cedillo, K. Aidas.
    Tautomerizmu pasižyminčių junginių rūgštingumo konstantų modeliavimas tankio funkcionalo teorijos metodais.
    42-oji Lietuvos nacionalinė fizikos konferencija. Spalio 4-6, 2017, Vilnius, Lietuva.

  4. 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.
    Tarptautinė konferencija „Physics of Liquid Matter: Modern Problems“. Gegužės 27-31, 2016, Kijevas, Ukraina.

  5. D. Lengvinaitė, K. Aidas, F. Mocci.
    17O BMR ekranavimo konstantos kaip peptidų konformacijos indikatorius: alanino dipeptido atvejis.
    41-oji Lietuvos nacionalinė fizikos konferencija. Birželio 17-19, 2015, Vilnius, Lietuva.

  6. D. Lengvinaitė, K. Aidas, F. Mocci.
    The 17O NMR shielding constants as probe of the conformational state in peptides: the case of alanine dipeptide.
    7-asis tarptautinis teorinės biofizikos simpoziumas. Birželio 8-12, 2015, Kaljaris, Italija.

  7. D. Lengvinaitė, K. Aidas.
    1-decil-3-metilimidazolo chlorido H-1 ir C-13 branduolių magnetinio rezonanso spektrų modeliavimas kvantinės chemijos metodais.
    40-oji Lietuvos nacionalinė fizikos konferencija. Birželio 10-12, 2013, Vilnius, Lietuva.

  8. V. Klimavičius, Z. Gdaniec, J. Kausteklis, V. Aleksa, K. Aidas, V. Balevičius.
    Protono/deuterono apykaitos joniniuose skysčiuose tyrimas BMR ir Ramano spektrometrijos metodais.
    40-oji Lietuvos nacionalinė fizikos konferencija. Birželio 10-12, 2013, Vilnius, Lietuva.

  9. V. Balevičius, K. Aidas, I. Svoboda, H. Fuess.
    Protono pernašos trajektorija stipriuose vandeniliniuose ryšiuose: FTIR, BMR ir Rentgeno difrakcijos tyrimai.
    40-oji Lietuvos nacionalinė fizikos konferencija. Birželio 10-12, 2013, Vilnius, Lietuva.

  10. K. Aidas, J.M.H. Olsen, J. Kongsted, H. Ågren.
    Akridino geltonojo ir proflavino, prisijungusių prie žmogaus serumo albumino, elektroninės sugerties modeliavimas kvantinės mechanikos ir molekulinės dinamikos metodais.
    40-oji Lietuvos nacionalinė fizikos konferencija. Birželio 10-12, 2013, Vilnius, Lietuva.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  21. 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.

  22. 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.