Publikacijos

A computational QM/MD 17O NMR study of tautomeric equilibrium of mycotoxin citrinin in dichloromethane solution

Žyginta Murnikova, Kęstutis Aidas

https://doi.org/10.3952/physics.2026.66.2.6

Modeling Peptides in Aqueous Ionic Liquid Mixtures: a Quantum Mechanics/Molecular Dynamics Study of Structural and NMR Properties

Žyginta Murnikova, Kęstutis Aidas

https://doi.org/10.1021/acs.jctc.6c01192

Non-ideal two-dimensional electronic spectroscopy: Theory for a transparent nonlinear system

Darius Abramavičius, Liutauras Pocius

https://doi.org/10.1063/5.0325578

Intermolecular organization in aqueous mixtures of choline lysinate studied by NMR and molecular dynamics/quantum mechanics

Einaras Sipavičius, Lukas Mikalauskas, Vytautas Klimavicius, Kęstutis Aidas

https://doi.org/10.1039/d5cp00861a

Towards accurate modelling of 1H NMR spectra of ionic liquids: The case of [C4mim][BF4] and its aqueous mixtures

Einaras Sipavičius, Greta Majauskaitė, Dovilė Lengvinaitė, Stasė Bielskutė, Vytautas Klimavicius, Francesca Mocci, Aatto Laaksonen, Kęstutis Aidas

https://doi.org/10.1016/j.cplett.2025.142295

On the mechanism behind the enhanced solubility of glibenclamide in aqueous ionic liquid solution

Žyginta Murnikova, Vytautas Klimavicius, Francesca Mocci, Aatto Laaksonen, Kęstutis Aidas

https://www.sciencedirect.com/science/article/pii/S0167732225003198

Complete exciton Hamiltonian for photosynthetic pigment–protein complexes

Austėja Mikalčiūtė, Darius Abramavičius

https://doi.org/10.1063/5.0258368

Silver Halide Nanofiber-Based Surface-Enhanced Infrared Absorption Spectroscopy for Detection of Pollutants in Aqueous Environments

Sonata Adomaviciute-Grabusove, Olga Bibikova, Tatiana Sakharova, Viacheslav Artyushenko, Valdas Sablinskas

https://doi.org/10.1021/acsanm.5c00480

Changes in electrical properties of graphite coatings annealed in air and nitrogen environments

Yusof-den Jamasali, Abdul Mannan Majeed, Sandra Stanionytė, Valdas Šablinskas, Gediminas Kreiza, Algirdas Mekys, Patrik Ščajev

https://doi.org/10.3390/app152111727

Influence of methyl substituents on the conformational stability of Si3N3(CH3)6: molecules first principles and FT-IR matrix isolation study

Lach, V. Sablinskas, P. Rodziewicz, L. Licaj, A.Z. Clayborne, J.D. Bethke, J. Ceponkus, G.A. Guirgis

https://doi.org/10.1016/j.molstruc.2025.141929

Algorithm-based intraoperative diagnosis of liver tumors using infrared spectroscopy

Rimante Bandzeviciute, Grit Preusse, Sascha Brückmann, Alexander Hirle, Anne Wedemann, Franziska Baenke, Marius Distler, Carina Riediger, Jürgen Weitz, Valdas Sablinskas, Justinas Ceponkus, Gerald Steiner & Christian Teske

https://doi.org/10.1038/s41598-025-06250-z

Conformers of butyric acid: Matrix isolation infrared spectroscopy study

J. Macyte, K. Pukalskaite, V. Sablinskas, J. Ceponkus

https://doi.org/10.1063/10.0036206

Component-wise AO basis reduction: norm loss, negative contribution normalization and functional implications

Mindaugas Macernis

DOI: https://doi.org/10.1039/D5CP01681A

Interactions of lycopene with β-cyclodextrins: Raman spectroscopy and theoretical investigation

Laurynas Diska, Alma Bockuviene, Rūta Gruskiene, Tatjana Kavleiskaja, Jolanta Sereikaite, Goda Bankovskaite and Mindaugas Macernis

DOI: https://doi.org/10.1039/D5CP00034C

Origins of curvature in meso-tetra(4-sulfonatophenyl) porphine aggregation: molecular dynamics and electronic spectroscopy

Laura Baliulyte , Eimantas Urniezius , Vytautas Bubilaitis , Mindaugas Macernis a, Lorenzo Cupellini and Darius Abramavicius

DOI: https://doi.org/10.1039/D5ME00010F