Related papers: Decoupling Precipitation and Surface Complexation …
Atmospheric aerosols facilitate reactions between ambient gases and dissolved species. Here, we review our efforts to interrogate the uptake of these gases and the mechanisms of their reactions both theoretically and experimentally. We…
This study investigates the catalytic degradation of ground-level ozone on low-index stoichiometric and reduced CeO$_2$ surfaces using first-principles calculations. The presence of oxygen vacancies on the surface enhances the interaction…
A mesoscale study of a single crystal nickel-base superalloy subjected to an industrially relevant process simulation has revealed the complex interplay between microstructural development and the micromechanical behaviour. As sample gauge…
A previous study of diatomic molecules revealed that variational second-order density matrix theory has serious problems in the dissociation limit when the N-representability is imposed at the level of the usual two-index (P, Q, G) or even…
Water dissociation represents one of the most important reactions in catalysis, essential to the surface and nano sciences [e.g., Hass et al., Science, 1998, 282, 265-268; Brown et al., Science 2001, 294, 67-69; Bikondoa et al., Nature…
The global need for clean water requires sustainable technology for purifying contaminated water. Highly efficient solar-driven photodegradation is a sustainable strategy for wastewater treatment. In this work, we demonstrate that the…
The isomerization of hydrogen cyanide to hydrogen isocyanide on icy grain surfaces is investigated by an accurate composite method (jun-Cheap) rooted in the coupled cluster ansatz and by density functional approaches. After benchmarking…
The origin of water on the Earth is a long-standing mystery, requiring a comprehensive search for hydrous compounds, stable at conditions of the deep Earth and made of Earth-abundant elements. Previous studies usually focused on the current…
We use variable-pressure neutron and X-ray diffraction measurements to determine the uniaxial and bulk compressibilities of nickel(II) cyanide, Ni(CN)$_2$. Whereas other layered molecular framework materials are known to exhibit negative…
Matter at intermediate baryon densities and low temperatures is notoriously hard to tackle theoretically. Whereas lattice methods cannot cover more than rather small densities, perturbative methods are only applicable at much higher…
Reducing the formation temperature of single-phase multioxides is one of the classic challenges in ceramic processing, including wet-chemical synthesis routes. Toward pursuing this aim for diopside (MgCaSi2O6), the merit of different…
This study develops a neural network-based approach for emulating high-resolution modeled precipitation data with comparable statistical properties but at greatly reduced computational cost. The key idea is to use combination of low- and…
Manganese oxide nanosheets were synthesized using liquid phase exfoliation that achieved suspensions in isopropanol with concentrations of up to 0.45 mg/ml. A study of solubility parameters showed that the exfoliation was optimum in DMF…
Despite significant potential as energy storage materials for electric vehicles due to their combination of high energy density per unit cost and reduced environmental and ethical concerns, Co-free lithium ion batteries based off layered Mn…
High-precision infrared spectroscopic measurements now enable detailed characterization of sub-Neptune atmospheres, potentially providing constraints on their interiors. Motivated by this, atmospheric models have been developed to explore…
While machine learning (ML) in experimental research has demonstrated impressive predictive capabilities, inductive reasoning and knowledge extraction remain elusive tasks, in part because of the difficulty extracting fungible knowledge…
Methane (CH4) is the second most critical greenhouse gas after carbon dioxide, contributing to 16-25% of the observed atmospheric warming. Wetlands are the primary natural source of methane emissions globally. However, wetland methane…
Extractant design in liquid-liquid extraction (LLE) is a research frontier of metal ion separations that typically focuses on the direct extractant-metal interactions. However, a more detailed understanding of energetic drivers of…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
We present new radio-frequency interferometric maps of emission from the 14NH3, 15NH3, and 14NH2D isotopologues of ammonia, and the 12CH3OH and 13CH3OH isotopologues of methanol toward Sgr B2(N). With a resolution of ~3'' (0.1 pc), we are…