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The infrared spectroscopy and proton transfer dynamics together with the associated tunneling splittings for H/D-transfer in oxalate are investigated using a machine learning-based potential energy surface (PES) of CCSD(T) quality,…
Time series forecasting is crucial for various applications, such as weather, traffic, electricity, and energy predictions. Currently, common time series forecasting methods are based on Transformers. However, existing approaches primarily…
We present a general approach to the computational design of nanostructured chemical sensors. The scheme is based on identification and calculation of microscopic descriptors (design parameters) which are used as input to a thermodynamic…
Soil moisture (SM) plays a critical role in hydrological and meteorological processes. High-resolution SM can be obtained by combining coarse passive microwave data with fine-scale auxiliary variables. However, the inversion of SM at the…
With now well-recognized non-negligible model selection uncertainty, data analysts should no longer be satisfied with the output of a single final model from a model selection process, regardless of its sophistication. To improve…
As the power system continues to be flooded with intermittent resources, it becomes more important to accurately assess the role of hydro and its impact on the power grid. While hydropower generation has been studied for decades, dependency…
Our aim is to provide an overview of half-saturation constants reported in literature and to explore their consistency with body size. In many ecological models, intake of nutrients by plants and consumption of food by animals is considered…
One of the physically least understood characteristics of geophysical transport of sediments along sediment surfaces is the well known experimental observation that the sediment transport rate $Q$ is linearly dependent on the fluid shear…
Saltation models provide considerable insight into near-bed sediment transport. This paper outlines a simple, efficient numerical model of stochastic saltation, which is validated against previously published experimental data on saltation…
Over this past decade, we combined the idea of stochastic resolution of identity with a variety of electronic structure methods. In our stochastic Kohn-Sham DFT method, the density is an average over multiple stochastic samples, with…
Surface fractal dimension Ds is a quantity describing the roughness of pore-solid interface where all interactions between solid matrix and fluid in the pore space occur. Ds also quantifies surface area; the higher the surface fractal…
We provide novel random surface density functional theory (RSDFT) formulation in the case of geometric heterogeneous surface of solid media which is essential for description of thermodynamic properties of confined fluids. The major…
Periodic monitoring of groundwater quality at industrial and commercial sites generates large volumes of spatiotemporal concentration data. Data modelling is typically restricted to either the analysis of monotonic trends in individual…
The distance transform (DT) and its many variations are ubiquitous tools for image processing and analysis. In many imaging scenarios, the images of interest are corrupted by noise. This has a strong negative impact on the accuracy of the…
We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with…
The evaluation of modelled or satellite-derived soil moisture (SM) estimates is usually dependent on comparisons against in-situ SM measurements. However, the inherent mismatch in spatial support (i.e., scale) necessitates a cautious…
Experimental techniques of testing the mechanical properties of unsaturated soils are complex and difficult to conduct. As a consequence, complete sets of parameters that characterise the behaviour of unsaturated soils remain scarce and…
The recently developed concept of spreadability, $\mathcal{S}(t)$, provides a direct link between time-dependent diffusive transport and the microstructure of two-phase media across length scales. We explicitly compute $\mathcal{S}(t)$ for…
Droplet mobility under shear flows is important in a wide range of engineering applications, e.g., fog collection, and self-cleaning surfaces. For structured surfaces to achieve superhydrophobicity, the removal of stains adhered within the…
Natural wind-eroded soils contain a mixture of particle sizes. However, models for aeolian saltation are typically derived for sediment bed surfaces containing only a single particle size. To nonetheless treat natural mixed beds, models for…