Blar i Institutt for kjemi på tidsskrift "Frontiers in Chemistry"
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Establishing Predictive Models for Solvatochromic Parameters of Ionic Liquids
(Journal article; Peer reviewed, 2019)The use of ionic liquids (ILs) in applications ranging from catalysis to reaction media in organic synthesis has been successfully demonstrated in several cases. For any given IL application, fundamental properties, such ... -
FP-MAP: an extensive library of fingerprint-based molecular activity prediction tools
(Peer reviewed; Journal article, 2023)Discovering new drugs for disease treatment is challenging, requiring a multidisciplinary effort as well as time, and resources. With a view to improving hit discovery and lead compound identification, machine learning ... -
Hydroxyl Functionalized Pyridinium Ionic Liquids: Experimental and Theoretical Study on Physicochemical and Electrochemical Properties
(Journal article; Peer reviewed, 2019)Structurally modified hydroxyl functionalized pyridinium ionic liquids (ILs), liquid at room temperature, were synthesized and characterized. Alkylated N-(2-hydroxyethyl)-pyridinium ILs were prepared from alkylpyridines ... -
Plasmonic Resonances of Metal Nanoparticles: Atomistic vs. Continuum Approaches
(Peer reviewed; Journal article, 2020)The fully atomistic model, ωFQ, based on textbook concepts (Drude theory, electrostatics, quantum tunneling) and recently developed by some of the present authors in Nanoscale, 11, 6004-6015 is applied to the calculation ... -
Selectivity and self-diffusion of CO2 and H2 in a mixture on a graphite surface
(Journal article; Peer reviewed, 2013)We performed classical molecular dynamics (MD) simulations to understand the mechanism of adsorption from a gas mixture of CO2 and H2 (mole fraction of CO2 = 0.30) and diffusion along a graphite surface, with the aim to ...