Theoretical understanding of dimethylsulfoxide (DMSO) liquid depends on the understanding of the DMSO clusters. In this work, we provide the structures and the energetics of the DMSO clusters. The structures have been generated using ABCluster and further optimized at the MP2/aug-ccpVDZ level of theory. The final structures have been optimized at two different levels of theory: PW6B95D3/aug-ccpVDZ ...

Presented herein is a first investigation of the chemical reactivity of osmium-nitrido corroles, which are known for their unusual thermal, chemical, and photochemical stability. Elemental chlorine perchlorinates the β-positions of the triarylcorrole but leaves the OsN unit untouched. The OsN unit is also unaffected by a variety of other electrophilic and nucleophilic reagents. Upon photolysis, ...

Electrodialytic remediation is a method based on electrokinetics, in which an electric field of low intensity increases the availability of pollutants in solid waste materials. The electric field induces processes that mobilise and transport inorganic and organic pollutants. The transport of ions in the electrodialytic cell is controlled by employing ion-exchange membranes, allowing separation of ...

Uracil-DNA N-glycosylase from Atlantic cod (cUNG) shows cold-adapted features such as high catalytic efficiency, a low temperature optimum for activity and reduced thermal stability compared with its mesophilic homologue human UNG (hUNG). In order to understand the role of the enzyme–substrate interaction related to the cold-adapted properties, the structure of cUNG in complex with a bacteriophage ...

Soret-excited resonance Raman spectra (λ_ex 413.1 nm) were acquired for manganese(III) and gold(III) tris(pentafluorophenyl)corrole, each as four different isotopomeric samples: natural abundance, fully pyrrole-¹⁵N-substituted, fully meso¹³C-substituted, and fully pyrrole-¹⁵N-meso¹³C-substituted. The spectra were modeled with density functional ...

The expanding human activities in coastal areas increase the need for developing solutions to limit impacts on the marine environment. Sea disposal affects the marine environment, but despite the growing knowledge of potential impacts, there are still no standardized leaching tests for sea disposal. The aim of this study was to contribute to the development of leaching tests, exemplified using ...

We discuss the applicability of the naturally occurring compound Ferrous Oxalate Dihydrate (FOD) (FeC2O4·2H2O) as an anode material in Li-ion batteries. Using first-principles modeling, we evaluate the electrochemical activity of FOD and demonstrate how its structural water content affects the intercalation reaction and contributes to its performance. We show that both Li0 and Li+ intercalation in ...

Chemiexcitation, the generation of electronic excited states by a thermal reaction initiated on the ground state, is an essential step in chemiluminescence, and it is mediated by the presence of a conical intersection that allows a nonadiabatic transition from ground state to excited state. Conical intersections classified as sloped favor chemiexcitation over ground state relaxation. The chemiexcitation ...

Aims: The aim of this study was to use a sensitive method to screen and quantify 57 Vibrionaceae strains for the production of acyl-homoserine lactones (AHLs) and map the resulting AHL profiles onto a host phylogeny.<p> <p>Methods and Results: We used a high-performance liquid chromatography– tandem mass spectrometry (HPLC-MS/MS) protocol to measure AHLs in spent media after bacterial growth. ...

The structural origin of enzyme cold-adaptation has been the subject of considerable research efforts in recent years. Comparative studies of orthologous mesophilic–psychrophilic enzyme pairs found in nature are an obvious strategy for solving this problem, but they often suffer from relatively low sequence identity of the enzyme pairs. Small bacterial lipases adapted to distinctly different ...