New techniques in core–electron spectroscopy are necessary to resolve the structures of oxides of f-elements and other strongly correlated materials that are present only as powders and not as single crystals. Thus, accurate quantum chemical methods must be developed to calculate core spectroscopic properties in such materials. In this contribution, we present an important development in this ...

The importance of relativistic effects in quantum chemistry is widely recognized, not only for heavier elements but throughout the periodic table. At the same time, relativistic effects are strongest in the nuclear region, where the description of electrons through a linear combination of atomic orbitals becomes more challenging. Furthermore, the choice of basis sets for heavier elements is ...

Lewis acids (LAs) have been shown to accelerate hydrogenation of C0₂, but the underlying mechanistic details remain to be elucidated. We have employed computational methods to investigate how LAs affect CO₂ hydrogenation with a range of known metal-hydrides (L_nIr–H, L_nRu–H, L_nMn–H, L_nCo–H). Our results show that LAs can alter the ...

Bacterial NAD⁺-dependent DNA ligases (LigAs) are enzymes involved in replication, recombination, and DNA-repair processes by catalyzing the formation of phosphodiester bonds in the backbone of DNA. These multidomain proteins exhibit four modular domains, that are highly conserved across species, with the BRCT (breast cancer type 1 C-terminus) domain on the C-terminus of the enzyme. In ...

We present a multiwavelet-based implementation of a quantum/classical polarizable continuum model. The solvent model uses a diffuse solute–solvent boundary and a position-dependent permittivity, lifting the sharp-boundary assumption underlying many existing continuum solvation models. We are able to include both surface and volume polarization effects in the quantum/classical coupling, with guaranteed ...

The first course in organic chemistry is tough for many students, and motivation may be an additional serious problem if you are taking the course as a part of your study program but do not intend to become a chemist. The combination of long, speedy traditional lectures, complicated material and the use of an important new language (electron flow arrows) does not contribute to easing the cognitive ...

Background - Monitoring and control of both growth media and microbial biomass is extremely important for the development of economical bioprocesses. Unfortunately, process monitoring is still dependent on a limited number of standard parameters (pH, temperature, gasses etc.), while the critical process parameters, such as biomass, product and substrate concentrations, are rarely assessable in-line. ...

Free-base corroles have long been known to be acidic, readily undergoing deprotonation by mild bases and in polar solvents. The conjugate base, however, has not been structurally characterized until now. Presented here is a first crystal structure of a freebase corrole anion, derived from tris(p-cyanophenyl)corrole, as the tetrabuylammonium salt. The low-temperature (100 K) structure reveals ...

DFT methods were used to evaluate the type of Jahn-Teller distortion in the low spin d⁷ bis(terpyridine)nickel (III) doublet. The strain of the tridentate terpyridine ligand in bis(terpyridine)nickel(III) leads to longer Ni(III)-N terminal bond lengths than the Ni(III)-N central bonds. In addition, in all DFT optimized bis(terpyridine)nickel (III) molecules, the one set of Ni(III)-N ...