Geometric energy derivatives which rely on core-corrected focal-point energies extrapolated to the complete basis set (CBS) limit of coupled cluster theory with iterative and noniterative quadruple excitations, CCSDTQ and CCSDT(Q), are used as elements of molecular gradients and, in the case of CCSDT(Q), expansion coefficients of an anharmonic force field. These gradients are used to determine the ...

Antimicrobial peptides (AMPs) are generally membrane-active compounds that physically disrupt bacterial membranes. Despite extensive research, the precise mode of action of AMPs is still a topic of great debate. This work demonstrates that the initial interaction between the Gram-negative E. coli and AMPs is driven by lipopolysaccharides (LPS) that act as kinetic barriers for the binding of AMPs to ...

Herein is reported a substantially improved synthesis of 2-substituted benzimidazoles by condensation of 1,2-diaminoarenes and aldehydes using methanol as the reaction medium. The developed method afforded moderate to excellent yields (33-96%) at ambient temperature, displays high functional group tolerance, is conducted open to air, and requires only one-minute reaction time under catalyst- ...

Ved norske universiteter er det vanlig at stipendiater eller studenter fra tidligere kull utfører en stor del av undervisningen innen realfagene. Fokus på opplæring av denne gruppen undervisere kan bidra til en positiv effekt på undervisningskvalitet og studentenes læring. Det varierer imidlertid fra institusjon til institusjon om det finnes en slik type opplæring, og omfang og kvalitet på ...

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: ...