Fuel is the lifeblood of the aviation industry. The pressing need to reduce carbon emissions
calls for the adoption of sustainable aviation fuels (SAFs) as a feasible alternative …

The surface area of atoms and molecules plays a crucial role in sha** many
physiochemical properties of materials. Despite its fundamental importance, precisely …

One of the ultimate goals of chemistry is to understand and manipulate chemical reactions,
which implies the ability to monitor the reaction and its underlying mechanism at an atomic …

This study explores the identification of polycyclic hydrocarbons (PCHCs) with high energy
density (HED) using machine learning (ML) techniques, specifically focusing on establishing …

Approximation of molecular surfaces is of central importance in numerous scientific fields. In
this study we theoretically derive a physical model to relate phase-change thermodynamics …

Evaluation of thermochemistry in solution plays a key role in numerous fields. For this task,
the solvent effects are commonly included in theoretical computations based on either …

Free energies, enthalpies of formation, enthalpies of combustion, and entropy of n-alkanes
have been determined using quantum-chemical computations. After determination of the …

Accurate and efficient computations of standard enthalpies of formation (Hf) for small organic
molecules are crucial for diverse chemical engineering and scientific applications. Building …

The surface area of atoms and molecules plays a crucial role in sha** many
physiochemical properties of materials. Despite its fundamental importance, precisely …