ISI publications

  1. V. Klimavicius, A. Maršalka, A. Kizalaite, A. Zarkov, A. Kareiva, K. Aidas, J. Hirschinger, V. Balevicius.
    Step-by-step from amorphous phosphate to nano-structured calcium hydroxyapatite: monitoring by solid-state 1H and 31P NMR and spin dynamics.
    Phys. Chem. Chem. Phys. (2022), in press.

  2. V. Balevičius, K. Aidas, A. Maršalka, F. Kuliešius, V. Jakubkienė, S. Tumkevičius.
    17O NMR and DFT study of hydrogen bonding: proton sharing and incipient transfer.
    Lith. J. Phys. 62 (2022), 114. PDF

  3. D. Lengvinaitė, S. Kvedaravičiūtė, S. Bielskutė, V. Klimavicius, V. Balevicius, F. Mocci, A. Laaksonen, K. Aidas.
    Structural Features of the [C4mim][Cl] Ionic Liquid and Its Mixtures with Water: Insight from a 1H NMR Experimental and QM/MD Study.
    J. Phys. Chem. B 125 (2021), 13255. PDF

  4. V. Klimavicius, L. Dagys, V. Klimkevičius, D. Lengvinaitė, K. Aidas, S. Balčiūnas, J. Banys, V. Chizhik, V. Balevicius.
    Solid-State NMR and Impedance Spectroscopy Study of Spin Dynamics in Proton-Conducting Polymers: An Application of Anisotropic Relaxing Model.
    J. Phys. Chem. B 125 (2021), 12592. PDF

  5. D. Lengvinaitė, V. Klimavičius, V. Balevičius, K. Aidas.
    A Computational NMR Study of Ion Pairing of 1-Decyl-3-Methyl-Imidazolium Chloride in Molecular Solvents.
    J. Phys. Chem. B 124 (2020), 10776. PDF

  6. M. Šimėnas, D. Klose, M. Ptak, K. Aidas, M. Mączka, J. Banys, A. Pöppl, G. Jeschke.
    Magnetic excitation and readout of methyl group tunnel coherence.
    Sci. Adv. 6 (2020), eaba1517.

  7. A. Cedillo, S. Kvedaravičiūtė, K. Aidas.
    Prediction of the tautomer stability and acidity of phenacylpyridines in aqueous solution.
    Theor. Chem. Acc. 139 (2020), 52.

  8. L. Dagys, V. Klimkevičius, V. Klimavičius, K. Aidas, R. Makuška, V. Balevičius.
    CP MAS kinetics in soft matter: Spin diffusion, local disorder and thermal equilibration in poly(2-hydroxyethyl methacrylate).
    Solid State Nucl. Magn. Reson. 105 (2020), 101641.

  9. D. Lengvinaitė, K. Aidas, L. Kimtys.
    Molecular aggregation in liquid acetic acid: insight from molecular dynamics/quantum mechanics modelling of structural and NMR properties.
    Phys. Chem. Chem. Phys. 21 (2019), 14811.

  10. M. Šimėnas, A. Ciupa, G. Usevičius, K. Aidas, D. Klose, G. Jeschke, M. Mączka, G. Völkel, A. Pöppl, J. Banys.
    Electron paramagnetic resonance of copper doped [(CH3)2NH2][Zn(HCOO)3] hybrid perovskite framework.
    Phys. Chem. Chem. Phys. 20 (2018), 12097.

  11. K. Kristinaitytė, A. Maršalka, L. Dagys, K. Aidas, I. Doroshenko, Y. Vaskivskyi, Y. Chernolevska, V. Pogorelov, N.R. Valevičienė, V. Balevicius.
    NMR, Raman and DFT Study of Lyotropic Chromonic Liquid Crystals of Biomedical Interest: Tautomeric Equilibrium and Slow Self-Assembling in Sunset Yellow Aqueous Solutions.
    J. Phys. Chem. B 122 (2018), 3047.

  12. M. Šimėnas, L. Macalik, K. Aidas, V. Kalendra, D. Klose, G. Jeschke, M. Mączka, G. Völkel, J. Banys, A. Pöppl.
    Pulse EPR and ENDOR Study of Manganese Doped [(CH3)2NH2][Zn(HCOO)3] Hybrid Perovskite Framework.
    J. Phys. Chem. C 121 (2017), 27225.

  13. 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.

  14. I. Doroshenko, V. Balevicius, G. Pitsevich, K. Aidas, V. Sablinskas, V. Pogorelov.
    FTIR/PCA study of propanol in argon matrix: the initial stage of clustering and conformational transitions.
    Low Temp. Phys. 40 (2014), 1384.

  15. K. Aidas, C. Angeli, K.L. Bak, V. Bakken, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E.K. Dalskov, U. Ekström, T. Enevoldsen, J.J. Eriksen, P. Ettenhuber, B. Fernández, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Hättig, H. Heiberg, T. Helgaker, A.C. Hennum, H. Hettema, E. Hjertenæs, S. Høst, I.-M. Høyvik, M.F. Iozzi, B. Jansik, H.J.Aa. Jensen, D. Jonsson, P. Jørgensen, J. Kauczor, S. Kirpekar, T. Kjærgaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O.B. Lutnæs, J.I. Melo, K.V. Mikkelsen, R.H. Myhre, C. Neiss, C.B. Nielsen, P. Norman, J. Olsen, J.M.H. Olsen, A. Osted, M.J. Packer, F. Pawlowski, T.B. Pedersen, P.F. Provasi, S. Reine, Z. Rinkevicius, T.A. Ruden, K. Ruud, V. Rybkin, P. Salek, C.C.M. Samson, A. Sánchez de Merás, T. Saue, S.P.A. Sauer, B. Schimmelpfennig, K. Sneskov, A.H. Steindal, K.O. Sylvester-Hvid, P.R. Taylor, A.M. Teale, E.I. Tellgren, D.P. Tew, A.J. Thorvaldsen, L. Thøgersen, O. Vahtras, M.A. Watson, D.J.D. Wilson, M. Ziolkowski, H. Ågren.
    The Dalton quantum chemistry program system.
    WIREs Comput. Mol. Sci. 4 (2014), 269. PDF

  16. V. Klimavicius, Z. Gdaniec, J. Kausteklis, V. Aleksa, K. Aidas, V. Balevicius.
    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.
    J. Phys. Chem. B 117 (2013), 10211.

  17. 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.
    J. Phys. Chem. B 117 (2013), 2069.

  18. K. Aidas, H. Ågren, J. Kongsted, A. Laaksonen, F. Mocci.
    A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution.
    Phys. Chem. Chem. Phys. 15 (2013), 1621.

  19. N. Arul Murugan, J.M.H. Olsen, J. Kongsted, Z. Rinkevicius, K. Aidas, H. Ågren.
    Amyloid Fibril Induced Structural and Spectral Modifications in the Thioflavin-T Optical Probe.
    J. Phys. Chem. Lett. 4 (2013), 70.

  20. N. Arul Murugan, K. Aidas, J. Kongsted, Z. Rinkevicius, H. Ågren.
    NMR Spin-Spin Coupling Constants in Polymethine Dyes as Polarity Indicators.
    Chem. Eur. J. 18 (2012), 11677.

  21. V. Balevicius, K. Aidas, I. Svoboda, H. Fuess.
    Hydrogen Bonding in Pyridine N‑Oxide/Acid Systems: Proton Transfer and Fine Details Revealed by FTIR, NMR, and X‑ray Diffraction.
    J. Phys. Chem. A 116 (2012), 8753.

  22. Y.-P. Sun, F. Hennies, A. Pietzsch, B. Kennedy, T. Schmitt, V.N. Strocov, J. Andersson, M. Berglund, J.-E. Rubensson, K. Aidas, F. Gel’mukhanov, M. Odelius, A. Föhlisch.
    Intramolecular soft modes and intermolecular interactions in liquid acetone.
    Phys. Rev. B 84 (2011), 132202.

  23. J.J. Eriksen, J.M. Olsen, K. Aidas, H. Ågren, K.V. Mikkelsen, J. Kongsted.
    Computational Protocols for Prediction of Solute NMR Relative Chemical Shifts. A Case Study of L-Tryptophan in Aqueous Solution.
    J. Comp. Chem. 32 (2011), 2853.

  24. A.H. Steindal, K. Ruud, L. Frediani, K. Aidas, J. Kongsted.
    Excitation energies in solution: the fully polarizable QM/MM/PCM method.
    J. Phys. Chem. B 115 (2011), 3027.

  25. K. Aidas, K.V. Mikkelsen, B. Mennucci, J. Kongsted.
    Fluorescence and Phosphorescence of Acetone in Neat Liquid and Aqueous Solution Studied by QM/MM and PCM Approaches.
    Int. J. Quantum Chem. 111 (2011), 1511.

  26. Z. Rinkevicius, N. Arul Murugan, J. Kongsted, K. Aidas, A.H. Steindal, H. Ågren.
    Density Functional Theory/Molecular Mechanics Approach for Electronic g-Tensors of Solvated Molecules.
    J. Phys. Chem. B 115 (2011), 4350.

  27. N. Arul Murugan, J. Kongsted, Z. Rinkevicius, K. Aidas, K.V. Mikkelsen, H. Ågren.
    Hybrid density functional theory/molecular mechanics calculations of two-photon absorption of dimethylamino-nitro-stilbene in solution.
    Phys. Chem. Chem. Phys. 13 (2011), 12506.

  28. J.M. Olsen, K. Aidas, J. Kongsted.
    Excited states in solution through polarizable embedding.
    J. Chem. Theory Comput. 6 (2010), 3721.

  29. N. Arul Murugan, J. Kongsted, Z. Rinkevicius, K. Aidas, H. Ågren.
    Modeling the Structure and Absorption Spectra of Stilbazolium Merocyanine in Polar and Non-Polar Solvents Using Hybrid QM/MM Techniques.
    J. Phys. Chem. B 114 (2010), 13349.

  30. V. Balevicius, Z. Gdaniec, K. Aidas, J. Tamuliene.
    NMR and Quantum Chemistry Study of Mesoscopic Effects in Ionic Liquids.
    J. Phys. Chem. A 114 (2010), 5365.

  31. J.M. Olsen, K. Aidas, K.V. Mikkelsen, J. Kongsted.
    Solvatochromic shifts in uracil: a combined MD-QM/MM study.
    J. Chem. Theory Comput. 6 (2010), 249.

  32. K. Aidas, K.V. Mikkelsen, J. Kongsted.
    On the existence of the H3 tautomer of adenine in aqueous solution. Rationalizations based on hybrid quantum mechanics/molecular mechanics predictions.
    Phys. Chem. Chem. Phys. 12 (2010), 761.

  33. K. Aidas, J. Kongsted, J.R. Sabin, J. Oddershede, K.V. Mikkelsen, S.P.A. Sauer.
    The effect of solvation on the mean excitation energy of glycine.
    J. Phys. Chem. Lett. 1 (2010), 242.

  34. V. Balevicius, Z. Gdaniec, K. Aidas.
    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.
    Phys. Chem. Chem. Phys. 11 (2009), 8592.

  35. A. Møgelhøj, K. Aidas, K.V. Mikkelsen, S.P.A. Sauer, J. Kongsted.
    Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics.
    J. Chem. Phys. 130 (2009), 134508.

  36. A. Møgelhøj, K. Aidas, K.V. Mikkelsen, J. Kongsted.
    Solvent effects on the nitrogen NMR shielding and nuclear quadrupole coupling constants in 1-methyl-triazoles.
    Chem. Phys. Lett. 460 (2008), 129.

  37. 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 effects: The case of acrolein in aqueous solution.
    J. Chem. Phys. 128 (2008), 194503.

  38. J. Kongsted, K. Aidas, K.V. Mikkelsen, S.P.A. Sauer.
    On the accuracy of density functional theory to predict shifts in nuclear magnetic resonance shielding constants due to hydrogen bonding.
    J. Chem. Theory Comput. 4 (2008), 267.

  39. V. Balevicius, K. Aidas.
    Temperature dependency of 1H and 17O NMR shifts of water: Entropy effect.
    Appl. Magn. Reson. 32 (2007), 363.

  40. K. Aidas, A. Marsalka, Z. Gdaniec, V. Balevicius.
    A 13C NMR and density functional theory study of critical behaviour of binary water/2,6-lutidine solution.
    Lith. J. Phys. 47 (2007), 443. PDF

  41. V. Balevicius, R. Bariseviciute, K. Aidas, I. Svoboda, H. Ehrenberg, H. Fuess.
    Proton transfer in hydrogen-bonded pyridine/acid systems: the role of higher aggregation.
    Phys. Chem. Chem. Phys. 9 (2007), 3181.

  42. K. Aidas, J. Kongsted, C.B. Nielsen, K.V. Mikkelsen, O. Christiansen, K. Ruud.
    Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water.
    Chem. Phys. Lett. 442 (2007), 322.

  43. K. Aidas, A. Møgelhøj, H. Kjær, C.B. Nielsen, K.V. Mikkelsen, K. Ruud, O. Christiansen, J. Kongsted.
    Solvent effects on NMR isotropic shielding constants. A comparison between explicit polarizable discrete and continuum approaches.
    J. Phys. Chem. A 111 (2007), 4199.

  44. 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.
    J. Phys. Chem. B 111, (2007), 2523.

  45. K. Aidas, V. Balevicius.
    Proton transfer in H-bond: possibility of short range order solvent effect.
    J. Mol. Liq. 127 (2006), 134.

  46. K. Aidas, J. Kongsted, A. Osted, K.V. Mikkelsen, O. Christiansen.
    Coupled cluster calculation of the n→π* electronic transition of acetone in aqueous solution.
    J. Phys. Chem. A 109 (2005), 8001.

  47. V. Balevicius, K. Aidas, J. Tamuliene, H. Fuess.
    1H NMR and DFT study of proton exchange in heterogeneous structures of pyridine-N-oxide/HCl/DCl/H2O.
    Spectrochim. Acta, Part A, 61 (2005), 835.


Book chapters

  1. K. Aidas, J. Kongsted, K.V. Mikkelsen.
    Linear Response Theory in Connection to Density Functional Theory/Molecular Dynamics and Coupled Cluster/Molecular Dynamics Methods.
    In "Solvation Effects on Molecules and Bio-molecules", ed. S. Canuto. Series "Challenges and Advances in Computational Chemistry and Physics", vol. 6, 2008.


Non-ISI publications

  1. K. Aidas, K.V. Mikkelsen, J. Kongsted.
    Modelling spectroscopic properties of large molecular systems. The combined Density Functional Theory/Molecular Mechanics approach.
    J. Comp. Meth. Science Eng. 7 (2007), 135.

  2. K. Aidas, A. Marsalka, L. Kimtys, V. Urba, V. Balevicius.
    Magnetic shielding properties of water in various molecular and molecular-ionic structures.
    Lith. J. Phys. 46 (2006), 169. PDF

  3. K. Aidas, J. Tamuliene, V. Balevicius.
    1H NMR shifts and proton exchange processes in solid phases of pyridine-N-oxide/HCl/H2O.
    Environ. Chem. Phys. 26 (2004), 33.