Halogen bonding is a flourishing field of research, but has for long been little recognized. The same goes for its scientific hero, Odd Hassel, who laid the foundations for all current developments. The crystallographic observation of halogen−oxygen interatomic distances shorter than the sum of the van der Waals radii of the involved atoms, and the interpretation of this phenomenon as a charge-transfer ...

Extensive DFT calculations with several exchange–correlation functionals indicate that molybdenum-dichlorido Viking helmet corroles are noninnocent with significant Mo^IV-corrole^˙2− character. The effect is mediated by a Mo(4d)-corrole(π) orbital interaction similar to that postulated for MnCl, FeCl and FeNO corroles. The effect also appears to operate in tungsten-dichlorido ...

The role of surface loops in mediating communication through residue networks is still a relatively poorly understood part in the study of cold adaptation of enzymes, especially in terms of their quaternary interactions. Alkaline phosphatase (AP) from the psychrophilic marine bacterium <i>Vibrio splendidus</i> (VAP) is characterized by an analogous large surface loop in each monomer, referred to as ...

Iridium chemistry is versatile and widespread, with superior performance for reaction types such as enantioselective hydrogenation and C−H activation. In order to gain insight into the mechanistic details of such systems, density functional theory (DFT) studies are often employed. But how accurate is DFT for modeling iridium-mediated transformations in solution? We have evaluated how well DFT ...

In 1987, the late German chemist Peter Hofmann of the University of Heidelberg wrote: “We still have a long way to go until a computation will be able to compete with or to substitute a lab experiment... one could then conclude that theoretical work in this field—not being quantitatively reliable anyhow—is rather useless, except for the purpose of keeping theorists busy.” However, Hofmann continued: ...

Understanding of clusters of dimethylsulfoxide (DMSO) is important in several applications in Chemistry. Despite its importance, very few studies of DMSO clusters, (DMSO)<i>_n</i> , have been reported in comparison to systems such as water clusters or methanol clusters. In order to provide further understanding of DMSO clusters, we investigated the structures and non-covalent interactions ...

Vibrio natriegens has recently gained attention as a novel fast-growing bacterium in synthetic biology applications. Currently, a limited set of genetic elements optimised for Escherichia coli are used in V. natriegens due to the lack of DNA parts characterised in this novel host. In this study, we report the identification and cross-characterisation of artificial promoters and 5′ untranslated ...

An in-depth investigation of the reaction of substituted salicylaldehydes with chloroacetonitrile led to the development of new conditions for the synthesis of 2-cyanobenzofurans. The crucial improvement lies in the use of phase-transfer catalysis in the second step, i.e., intramolecular aldol type condensation. In a two-step process, the reactants were transformed into a library of 3,6-bis(ben ...

In this paper, we report reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for parallel execution on many compute nodes with optional GPU coprocessing, accomplished via the new ExaTENSOR back end. The resulting ExaCorr module is primarily intended for calculations of molecules ...