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Molecular-level understanding and characterization of solvation environments are often needed across chemistry, biology, and engineering. Toward practical modeling of local solvation effects of any solute in any solvent, we report a static and all-quantum ...
Aerosol simulations especially for Earth System Models require a thermodynamics module with a good compromise between rigor and computational efficiency. We present and evaluate ISORROPIA-lite, an accelerated and simplified version of the widely used ISORR ...
The electrostatic screening properties of ionic fluids are of paramount importance in countless physical processes. Yet the screening behavior of ionic conductors out of thermal equilibrium has to date mainly been studied in the context of thermoelectric p ...
The surface of aqueous solutions of simple salts was not the main focus of scientific attention for a long while. Considerable interest in studying such systems has only emerged in the past two decades, following the pioneering finding that large halide io ...
Water-soluble organic carbon (WSOC) is a ubiquitous and significant fraction of fine particulate matter. Despite advances in aerosol thermodynamic equilibrium models, there is limited understanding on the comprehensive impacts of WSOC on aerosol acidity (p ...
Metal cations often play an important role in shaping the three-dimensional structure of peptides. As an example, the model system AcPheAla5LysH+ is investigated in order to fully understand the forces that stabilize its helical structure. In particular, t ...
Since the early of the 19th century, canning is one the most efficient ways to preserve foods. Tinplated steel has been used since the beginning for this purpose and it is still one of the most used materials for cans production because it combines the goo ...
The surface tension of electrolyte solutions exhibits a minimum at millimolar electrolyte concentrations and then rises with increasing concentration. This minimum, known as the Jones-Ray effect, has been hotly debated over the past 80 years. If not consid ...
To reduce the computational cost of the uncertainty propagation analysis, which is used to study the impact of input parameter variations on the results of a simulation, a general and simple to apply methodology based on decomposing the solution to the mod ...
Quantifying daily physical activity in older adults can provide relevant monitoring and diagnostic information about risk of fall and frailty. In this study, we introduce instrumented shoes capable of recording movement and foot loading data unobtrusively ...
