We present theory, implementation, and applications of a recursive scheme for the calculation of single residues of response functions that can treat perturbations that affect the basis set. This scheme enables the calculation of nonlinear light absorption properties to arbitrary order for other perturbations than an electric field. We apply this scheme for the first treatment of two-photon circular ...

The circularly polarized luminescence (CPL) and electronic circular dichroism (CD) spectroscopic parameters corresponding to the n ← π* and n → π* transitions, respectively, have been calculated for selected β,γ-enones using density functional theory. For the smallest β,γ-enone, (1R,4R)-bicyclo[2.2.1]hept-5-en-2-one (norbornenone), coupled-cluster calculations have also been carried out. The ...

<p>In photosynthesis, carbon dioxide is used as the carbon source; indeed, most carbon atoms in the structure of a massive tree—the trunk, the branches, the leaves—originate from CO2. This insight has profound implications for chemical synthesis: complex molecular structures are built from something as simple and inert as CO₂. Scientists have long been fascinated by this concept, and ...

Recently, ultralong phosphorescence lifetime has been observed in 4,6-diethoxy-2-carbazolyl-1,3,5-triazine, and H-aggregation induced stabilization of the T1 state was suggested as its source. The response theory calculations demonstrate that the Davydov stabilization of the T1 state of the dimer is marginal with respect to the monomer and the corresponding transition moments are virtually the same. ...

The photophysical properties of nitridoosmium(VI) corroles have been investigated. The complexes exhibit room temperature NIR phosphorescence (l_max 779–795 nm). Long decay times (110–150 ms in solution and 136–183 ms in polystyrene) are responsible for efficient quenching of the emission by oxygen. All the complexes act as efficient sensitizers of singlet oxygen (quantum yields of ...

Infections due to carbapenemase-producing Gram-negative pathogens are associated with limited treatment options and consequently lead to increased mortality and morbidity. In response, combinations of existing β-lactams and novel β-lactamase inhibitors, such as ceftazidime-avibactam (CAZ-AVI), have been developed as alternative treatment options. To understand the development of resistance and ...

Background: Winter-ulcer Moritella viscosa infections continue to be a significant burden in Atlantic salmon (Salmo salar L.) farming. M. viscosa comprises two main clusters that differ in genetic variation and phenotypes including virulence. Horizontal gene transfer through acquisition and loss of mobile genetic elements (MGEs) is a major driving force of bacterial diversification. To gain insight ...

Seminarundervisning har en viktig rolle i realfagsundervisning i høyere utdanning. Læringsaktivitetene i seminarene samsvarer ofte godt med eksamensformen og dermed bidrar seminarundervisning betydelig til <i>constructive alignment</i> (Biggs, 1999) i et emne. Den viktige rollen seminarundervisning har står i sterk kontrast med den begrensede eller fraværende opplæring ...

Quantum chemical calculations have for some time predicted that perfluorinated polyhedral organic molecules should exhibit a low-energy LUMO consisting of the overlapping inward-pointing lobes of the C−F σ* orbitals. Accordingly, these molecules should be able to encapsulate an electron within the interior of their cavities. Inspired by the recent confirmation of this prediction for perfluorocubane, ...

When 2-bromo-2-cyclopentenone is treated with various carbon nucleophiles containing active methylenes, it undergoes a conjugate addition initiated-ring closure (CAIRC) reaction. This leads to the formation of carboand heterocyclic compounds in a regioselective fashion with good to high yield. Several bases and phase transfer catalysts were investigated. CsF-Si(OEt)4 as base together with ...