All Stories

  1. Aqueous acidities of primary benzenesulfonamides: Quantum chemical predictions based on density functional theory and SMD

    Article • Journal of Computational Chemistry, July 2015, Wiley

    Kestutis Aidas

  2. FTIR/PCA study of propanol in argon matrix: The initial stage of clustering and conformational transitions

    Article • Low Temperature Physics, December 2014, American Institute of Physics

    Kestutis Aidas, Iryna Doroshenko

  3. NMR and Raman Spectroscopy Monitoring of Proton/Deuteron Exchange in Aqueous Solutions of Ionic Liquids Forming Hydrogen Bond: A Role of Anions, Self-Aggregation, and Mesophase Formation

    Article • The Journal of Physical Chemistry, September 2013, American Chemical Society (ACS)

    Kestutis Aidas

  4. Photoabsorption of Acridine Yellow and Proflavin Bound to Human Serum Albumin Studied by Means of Quantum Mechanics/Molecular Dynamics

    Article • The Journal of Physical Chemistry, February 2013, American Chemical Society (ACS)

    Kestutis Aidas, Jógvan Magnus Haugaard Olsen

  5. A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+in aqueous solution

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Kestutis Aidas

  6. Amyloid Fibril-Induced Structural and Spectral Modifications in the Thioflavin-T Optical Probe

    Article • The Journal of Physical Chemistry Letters, December 2012, American Chemical Society (ACS)

    Kestutis Aidas, Jógvan Magnus Haugaard Olsen

  7. Hydrogen Bonding in Pyridine N -Oxide/Acid Systems: Proton Transfer and Fine Details Revealed by FTIR, NMR, and X-ray Diffraction

    Article • The Journal of Physical Chemistry A, August 2012, American Chemical Society (ACS)

    Kestutis Aidas

  8. NMR Spin-Spin Coupling Constants in Polymethine Dyes as Polarity Indicators

    Article • Chemistry - A European Journal, August 2012, Wiley

    Kestutis Aidas

  9. Computational protocols for prediction of solute NMR relative chemical shifts. A case study of L ‐tryptophan in aqueous solution

    Article • Journal of Computational Chemistry, July 2011, Wiley

    Kestutis Aidas, Jógvan Magnus Haugaard Olsen

  10. Fluorescence and phosphorescence of acetone in neat liquid and aqueous solution studied by QM/MM and PCM approaches

    Article • International Journal of Quantum Chemistry, March 2011, Wiley

    Kestutis Aidas

  11. Hybrid density functional theory/molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Kestutis Aidas

  12. Modeling the Structure and Absorption Spectra of Stilbazolium Merocyanine in Polar and Nonpolar Solvents Using Hybrid QM/MM Techniques

    Article • The Journal of Physical Chemistry, October 2010, American Chemical Society (ACS)

    Kestutis Aidas

  13. NMR and Quantum Chemistry Study of Mesoscopic Effects in Ionic Liquids

    Article • The Journal of Physical Chemistry A, April 2010, American Chemical Society (ACS)

    Kestutis Aidas

  14. On the existence of the H3 tautomer of adenine in aqueous solution. Rationalizations based on hybrid quantum mechanics/molecular mechanics predictions

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Kestutis Aidas

  15. Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics

    Article • The Journal of Chemical Physics, April 2009, American Institute of Physics

    Dr Stephan P. A. Sauer, Kestutis Aidas

  16. NMR and DFT study on media effects on proton transfer in hydrogen bonding: concept of molecular probe with an application to ionic and super-polar liquids

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Kestutis Aidas

  17. Solvent effects on the nitrogen NMR shielding and nuclear quadrupole coupling constants in 1-methyltriazoles

    Article • Chemical Physics Letters, July 2008, Elsevier

    Kestutis Aidas

  18. On the performance of quantum chemical methods to predict solvatochromic effects: The case of acrolein in aqueous solution

    Article • The Journal of Chemical Physics, May 2008, American Institute of Physics

    Kestutis Aidas

  19. On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding

    Article • Journal of Chemical Theory and Computation, January 2008, American Chemical Society (ACS)

    Dr Stephan P. A. Sauer, Kestutis Aidas

  20. Linear Response Theory in Connection to Density Functional Theory/Molecular Dynamics and Coupled Cluster/Molecular Dynamics Methods

    Article • January 2008, Springer Science + Business Media

    Kestutis Aidas

  21. Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water

    Article • Chemical Physics Letters, July 2007, Elsevier

    Kestutis Aidas

  22. Solvent Effects on NMR Isotropic Shielding Constants. A Comparison between Explicit Polarizable Discrete and Continuum Approaches

    Article • The Journal of Physical Chemistry A, May 2007, American Chemical Society (ACS)

    Kestutis Aidas

  23. Determination of Critical Indices by “Slow” Spectroscopy:  NMR Shifts by Statistical Thermodynamics and Density Functional Theory Calculations

    Article • The Journal of Physical Chemistry, March 2007, American Chemical Society (ACS)

    Kestutis Aidas

  24. Proton transfer in hydrogen-bonded pyridine/acid systems: the role of higher aggregation

    Article • Physical Chemistry Chemical Physics, January 2007, Royal Society of Chemistry

    Kestutis Aidas

  25. Proton transfer in H-bond: Possibility of short-range order solvent effect

    Article • Journal of Molecular Liquids, August 2006, Elsevier

    Kestutis Aidas

  26. Coupled Cluster Calculation of the n → π* Electronic Transition of Acetone in Aqueous Solution

    Article • The Journal of Physical Chemistry A, September 2005, American Chemical Society (ACS)

    Kestutis Aidas

  27. 1H NMR and DFT study of proton exchange in heterogeneous structures of pyridine-N-oxide/HCl/DCl/H2O

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, March 2005, Elsevier

    Kestutis Aidas