Timo Harakka. 2022. Datakapitalismi kriisien maailmassa. Helsinki: Siltala. 168 s.

Representative atomic and molecular systems, including various inorganic and organic molecules with covalent and ionic bonds, have been studied by using density functional theory. The calculations were done with the commonly used exchange-correlation functional B3LYP followed by a comprehensive analysis of the calculated highest-occupied and lowest-unoccupied Kohn-Sham orbital (HOMO and LUMO) e...

This paper introduces the LinkedTV User Model Ontology (LUMO), developed within the LinkedTV EU project. LUMO aims to semantically represent user-pertinent information in the networked media domain and to enable personalization and contextualization of concepts and content via semantic reasoning. The design principles of LUMO and its connection to relevant ontologies and known vocabularies is d...

The electronic structure of charybdotoxin (ChTX), a scorpion venom peptide that is known to act as a potassium channel blocker, is investigated with the aid of quantum mechanical calculations. The dipole moment vector (=145 D) of ChTX can be stirred by the full length KcsA potassium channel’s macrodipole (=403 D) thereby assuming the proper orientation before binding the ion channel on the ce...

We report how closely the Kohn-Sham highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) eigenvalues of 11 density functional theory (DFT) functionals, respectively, correspond to the negative ionization potentials (-IPs) and electron affinities (EAs) of a test set of molecules. We also report how accurately the HOMO-LUMO gaps of these methods predict the low...

Molecular orbital calculations reveal that acyl and silyl radicals add to numerous types of pi-systems through simultaneous SOMO-LUMO and LUMO-HOMO interactions of the radical with the radicalophile respectively.

The HOMO-LUMO map is found to be a useful tool for classifying p-electron configurations of fullerenes and identifying research questions about their adjacency spectra.

A series of substituted 2-(2-hydroxyphenylimino) phenolic (salen) derivatives (1-4) have been synthesized and their structures of obtained compound were characterized by analytical, FT-IR, UV-Vis and C{H}-NMR experimentally. The geometry structure optimization, frequencies (IR), NMR, electronic character, frontier molecular orbital (HOMO-LUMO) and first static hyperpolarizability (βtot) studies...

This paper reports novel pyrazine-acenes containing electron-deficient heteroaromatic π-extenders, such as pyridine, pyrazine, and benzothiadiazole, directly fused with pyrazine. Electronic properties of these systems were characterized by UV-Vis, fluorescence spectroscopy, and cyclic voltammetry. Computational electronic property evaluation of all experimentally synthesized compounds is provid...

BACKGROUND Better understanding of the transannular influence of a substituent on the redox-potentials of bicyclo[2.2.2]octane-derived quinones will help in the design of new compounds with controlled biological activity. However, attempts to directly relate the reduction potentials of substituted triptycene-quinones to the electronic effects of substituents are often unsuccessful. RESULTS Fi...