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List of works by Kestutis Aidas

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

scientific article published in February 2013

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

scientific article

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

scientific article published on 7 July 2015

Computational NMR Study of Ion Pairing of 1-Decyl-3-methyl-imidazolium Chloride in Molecular Solvents

scientific article published on 12 November 2020

Magnetic excitation and readout of methyl group tunnel coherence

scientific article published on 01 May 2020

Molecular aggregation in liquid acetic acid: insight from molecular dynamics/quantum mechanics modelling of structural and NMR properties

scientific article published on 01 July 2019

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 ⬇️

scientific article published on August 26, 2013

NMR and quantum chemistry study of mesoscopic effects in ionic liquids

scientific article

Photoabsorption of acridine yellow and proflavin bound to human serum albumin studied by means of quantum mechanics/molecular dynamics

scientific article published on 06 February 2013

Solvatochromic Shifts in Uracil: A Combined MD-QM/MM Study

scientific article published on January 2010

Structural Features of the [C4mim][Cl] Ionic Liquid and Its Mixtures with Water: Insight from a H NMR Experimental and QM/MD Study

scientific article published on 9 December 2021

The Dalton quantum chemistry program system

scientific article (publication date: May 2014)

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