Graph theory has a long history in chemistry. Yet as the breadth and variety of chemical data
is rapidly changing, so too do graph encoding methods and analyses that yield qualitative …

Advancements in computational techniques have transformed glaucoma research, providing
a deeper understanding of genetics, disease mechanisms, and potential therapeutic targets …

The prediction of thermodynamic properties of carbon-based molecules based on their
geometrical conformation using fluctuation and density functional theories has achieved …

A novel approach based on a coarse-grained representation of topological graphs is
proposed for the automatic analysis of molecular dynamics (MD) trajectories of hydrogen …

Some of our recent developments and applications of algorithmic graph theory for extracting
the physical and chemical properties of materials from molecular dynamics simulations are …

Ice clouds in the upper troposphere are crucial for regulating Earth's climate by affecting
stratospheric humidity and the global radiative balance. A key aspect of cloud formation is …

This paper reviews some of our developments in algorithmic graph theory, with some
applications in physical chemistry and catalysis. Two levels of granularity in the topological …

Molecular graphs are graphs formed by considering atoms as nodes and the connections
between these atoms as edges, which constitute the structure of chemical compounds …

Cheminformatics graphs are derived by transforming the atomic nodes and bonds of
chemical compounds into graph structures and are used to analyze the chemical and …

Las redes biomédicas modelan relaciones complejas entre entidades biológicas,
presentando desafíos para su análisis y comprensión. En un contexto en el que la …