Shale gas plays are composed of different constituent components (mineral and organics)
and a mixture of fluids. To accurately estimate the gas in place (GIP) in such reservoirs …

Recently, the remarkable capabilities of large language models (LLMs) have been
illustrated across a variety of research domains such as natural language processing …

Graph neural networks (GNNs) have been employed in materials research to predict
physical and functional properties, and have achieved superior performance in several …

Understanding gas adsorption and transport in shale nanopores is crucial for accurately
quantifying gas in place (GIP) and optimizing extraction, as shale gas becomes a key energy …

The geometric pore size distribution (PSD) P (r) as function of pore radius r is an important
characteristic of porous structures, including particle-based systems, because it allows us to …

Climate change and the continual rise in cooling demand means more efficient and
environmentally friendly refrigeration technologies are required more than ever. One …

Recently, Trepte et al.[J. Chem. Phys., vol. 155, 2021] pointed out the importance of
analyzing dipole moments in the Fermi-Löwdin orbital (FLO) self-interaction correction (SIC) …

In electronic structure methods such as density functional theory (DFT) or closely related
methods like self-interaction corrections (SIC), eg, utilizing Fermi-Löwdin orbitals …