2021 September - 8 articles
The Three-Dimensional Reference Interaction Site Model (3D-RISM) with Kovalenko−Hirata (KH) closure is applied to calculate the 1,9-Decadiene/Water partition coefficients for a diverse class of compounds. The liquid state of 1,9-Decadiene is represen...
NMR spectroscopic literature data are used, in a wide temperature-pressure range (180–350 K and 0.1–400 MPa), to study the water polymorphism and the validity of the liquid–liquid transition (LLT) hypothesis. We have considered the self-diffusion coe...
Тhe adequacy of chemical property predictions strongly depends on the structure representation, including the proper treatment of the tautomeric and isomeric forms. A combination of an in-house developed open-source tool for automatic generation of t...
Efficient and environmentally responsible use of resources requires the development and optimization of gas separation processes. A promising approach is the use of liquids that are designed for specific tasks, e.g., the capture of carbon dioxide or...
More sustainable solutions are needed to produce chemicals and fuels, mainly to face rising demands and mitigate climate change. Light, as a reagent, has emerged as a route to activate small molecules, e.g., H2O, CO2, N2, and make complex chemicals i...
A large number of peripheral membrane proteins transiently interact with lipids through a combination of weak interactions. Among them, electrostatic interactions of clusters of positively charged amino acid residues with negatively charged lipids pl...
PEGylated lipid nanoparticles have a continuously expanding range of applications, particularly within pharmaceutical areas. Hereby, it is shown with the help of the Quartz Crystal Microbalance with Dissipation monitoring (QCM-D) and other surface se...
Molecular terms of dioxygen and nitic oxide are presented. Electron spin resonance spectra of diatomic molecules corresponding to these terms are discussed. Gas-phase ESR can be a convenient method of monitoring paramagnetic pollutants in the atmosph...
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