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Poly(triazine imide) or PTI is a promising material for molecular sieving membranes, thanks to its atom-thick ordered lattice with an extremely high density (1.6 x 10(14)pores per cm(2)) of triangular-shaped nanopores of similar to 0.34 nm diameter. Here, ...
The increasing availability of large metabolomics datasets enhances the need for computational methodologies that can organize the data in a way that can lead to the inference of meaningful relationships. Knowledge of the metabolic state of a cell and how ...
Particle water and pH are predicted using meteorological observations (relative humidity (RH), temperature (T)), gas/particle composition, and thermodynamic modeling (ISORROPIA-II). A comprehensive uncertainty analysis is included, and the model is validat ...
The stabilities and speciation of the halamines in water are difficult to characterize experimentally. We provide theoretical estimates of aqueous standard free energies of formation for inorganic chloramines, bromamines, and bromochloramines, based on hig ...
As increasing amounts of anthropogenic chemicals are released into the environment, it is vital to human health and the preservation of ecosystems to evaluate the fate of these chemicals in the environment. It is useful to predict whether a particular comp ...
Bacterial reduction of arsenic(V) and iron(III) oxides influences the redox cycling and partitioning of arsenic (As) between solid and aqueous phases in sediment-porewater systems. Two types of anaerobic bacterial incubations were designed to probe the rel ...
Density functional calculations applying periodic boundary conditions have been performed to investigate adsorption and cracking of light alkanes (C 3-C 6) on zeolite H-ZSM-5. Intrinsic energy barriers were obtained from single-point calculations by applyi ...
The increasing availability of large metabolomics datasets enhances the need for computational methodologies that can organize the data in a way that can lead to the inference of meaningful relationships. Metabolic models comprising the entirety of reactio ...
We undertook an interlaboratory comparison of techniques used to extract and analyze trapped gases in ice cores. The intercomparison included analyses of standard reference gases and samples of ice from the Greenland Ice Sheet Project 2 (GISP2) site. Conce ...
A clear description of the paths of thermal decomposition of complex borohydrides represents a crucial step forward to their utilisation as a reservoir of hydrogen and hence as materials for solid state hydrogen storage. We present in this work a theoretic ...
